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AquaChem 2010.1 User`s Manual

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1. step true ph true MIX pe true PHASES reaction false PRINT temperature true RATES alkalinity true REACTION ionic strength true REACTION_TEMPERATURE 3 SAWE water true percent error true activities Ca 2 Mg 2 SOLUTION saturation indices Calcite Dolomite Gypsum Fluorite Quartz temp end pH pe redox units density isotope water SOLUTION_MASTER_SPECIES H SOLUTION_SPECIES H SOLUTION_SPREAD H SURFACE SURFACE_MASTER_SPECIES El SURFACE SPECIES SELECTED_OUTPUT SOLID_SOLUTIONS 1 1 Similar to the PHREEQC I any sample s which is are selected in your active list will be used as initial solutions when you load the PHREEQC for Windows program You may Select individual or multiple samples in your active samples list You may then use the full features that PHREEQC for Windows has to offer Once a simulation is completed you must manually insert the results back into AquaChem by copy and paste or by manually typing in the values For more details on PHREEQC for Windows please refer to the user s manual ManualW pdf which can be found in your PHREEQC for Windows installation folder Or you may access the On Line help from within PHREEQC for Windows in the Help menu 6 4 7 Generate PHT3D Input AquaChem v 5 1 can produce PHT3D inpu
2. Zied Stat date Erd date Hin esis Dala appear Min Pinis Hax HES showed Comeciion lo HO method HE Factor Hur A 4565 3 EE a 1038 d 102 3 o 0 5 94 7 925 Hl 138 4 2ps a Wia a 221 5 w A 13 105 14 10 13 os 23 16 4 VF 11 87 wO o 13 155 E Tha A 1 2 1947 3 510 H 743 il 0554 E3 457 0 a 143 4 Select Poromoirs Station 0 01 301 0 0011 000001419 0 106 Wot 110677 0 0060 001247 0000054 2010150 010232 0 1833 0001 26 0 000514 UU MODERA UU Lat SURE U Uti 01007764 0 0049 000243 00357 0 0002097 0000433 104345 0 01 304 200001432 1 0UUVUGE1 U S 0000431 Ordinal Lower Limit Upper Limit Aiesa 0 0139 0 0010 no ierd 00001 M5 no heni 0 0064 no bend 0 27 ey lend 0 OM0ASk 000207 no tend DOSE no lier 00000945 no end 00005 00112 no tend 0 0058 0000000148 0 0000029 000000543 0 0000766 no tend D no bend 00076365 no end 001495 no ent 0000444 no tend DRY no lier 00004148 no end 0 01307 ircresting 0 0007 no lend Lin Hey Fat 202 Standard imbere r 102 0 MA 11 86 HA Bat MIA 14231 MA TO MA D HA AI HUA BDA MA 2 MA 75 3 NA TECT MA D MIA 0 MA 0 MA MA 0 MIA 0 MA 1NA 499 MA 0 MA 0 MA 1 205 MAA 103 0 MA 1218 MAA DII UE 05 0104 E 0 TE 415 UAH oir 21064 OFF a 055 1061 E agin JEW UI agia 11747
3. OK button Creating Reports 43 The Statistics report window should be shown on your display similar to the one below Ca usc mgl ugl m pH field ooo 200 4 33 5 1 75 20 06 125 1 404 6 239 2 obo 1077 4 464 1028 7 HA AAA 0 314 1638 745 11 64 15 82 6 5 3 93 0 33 7 Zb Unt Mas Min Mean Perc10 Pere 90 Number of Exceedences Number of Nondetects mgl 15 7 14 54 L oo fF OOO AAA AAA A oo fF OO oOo oOo AAA A The minimum maximum arithmetic mean as well as other values of interest will be calculated for the selected database parameters Once you are finished you can Save or Print your report 2 3 1 Saving Reports 44 Reports can be printed or saved to multiple file formats The supported file formats are XLS TXT and CSV NOTE The pre defined reports in AquaChem can be saved as XLS TXT and CSV The user defined reports e g Sample Summary Report created using the Report Designer can be saved as HTM or RTF format To save the report S Save button at the bottom of the report window type a filename for the report e e Select the file type Save Chapter 2 Getting Started 2 3 2 Printing Reports To print any of the reports Print button at the bottom of the Report window or File from the main menu and then select Print while the report window is active The Report will then be sent to your default Windo
4. Base Map Legend O Set Default Apply OF Cancel Axis tab Axes frame Click the El button beside X axis format and Y axis format to access the corresponding dialogues Plot Details 221 Plot frame Click the E button beside Title Legend and Label to access their respective options dialogues The Legend and Labels features must be activated checked before the options dialogue can be loaded Use the Frame and Show Grid check boxes to show hide the frame around the map and the plot grid lines Base Map frame AquaChem allows you to load multiple maps in various file formats as the base map for the plot You can load any of the following types of files DXF SHP BMP JPG and GIF If the format of the file you wish to load is not listed above use a graphics editor to convert it into one of the listed formats To add a basemap to your plot click the button In the Base Map File dialogue that 1s loaded select the appropriate file type and navigate to the desired file Click Open to load the map and the file name will appear in the Base Map frame as shown below If you loaded a DXF or a SHP file the min X max X and min Y max Y coordinates are entered automatically For the ESRI shape files you will also have the options of changing the line width and color For shape files additional options will appear allowing you to specify line width and color NOTE The images must be georeferenced in feet
5. Set Default Cations and Anions frames Plot Details The Cations specify the parameters of the left triangle Default settings are the major cations Na Ca and Mg however any other parameter can be selected e g gas composition trace elements etc The Anions generally specify the parameters for the upper triangle Default settings are the major anions Cl SO4 and HCO3 however any other parameters can be selected Note that measured Alkalinity is a valid anion parameter provided the respective parameter is known by the system as being the Alkalinity This may be done on the File gt Database gt Alias tab by assigning the respective parameter to the Measured Alkalinity If using the alkalinity in the anion triangle change the respective displayed label field to HCO3 CO3 Data from poorly concentrated parameters can be multiplied by a common factor to prevent data point accumulation on a base line when plotting parameters with very different concentrations Type the multiplication Factor in the field beside the parameter 213 Both the Cations and Anions frames also contain a Label field for each parameter This allows customization of the parameter labels on the plot diagram For example the parameter Ca can be edited in the Label field to displayed as Calcium Plot frame Click the E button beside Title Symbols Legend and Labels to access their respective options dialogues The Legend and Labe
6. HO USEPA Primary D w S 2006 New Water Quality Standards 20061 Orig Standa o PR FY ERE AQUA ee AS ES Unit Comment Year Parameter Unit Standard Import water quality standards from file There are two ways to enter parameters and assign guideline levels the values can be entered manually or the data can be imported from a file Either way data is entered for one guideline at a time Adding Data Manually To manually add guideline levels simply click on the 4 button A new field will be added to the grey grid where you can manually enter the following data Type User specified acronym that allows to group parameters e g in chemicals C microbial M and radionuclide R parameters Parameter name in guideline CAS CAS registry number for simplified parameter matching Unit Original parameter unit This may differ from AquaChem s internal unit The value used in AquaChem may need to be converted Standard Maximum value or interval for guideline Year The year when the standard was introduced or revised Chapter 3 AquaChem Menu Commands Mandatory Fields Importing a Guideline Level For importing guidelines an excel file or text file must be created for every guideline level e g MCL MCL goal etc The column structure in the excel file must exactly match the column format below however all columns may be empty except the parameter and standard Upper_Limit column Type Paramete
7. 18 0 2 95 Ha Ca Cl 504 42121995 OM le Use these parameters for comparison Set Default OF Cancel The top field in this dialogue Compare this sample to all active samples allows you to select a sample to be used in the report The sample currently selected in the active list or the first in the group of selected samples will be selected automatically however you can change the sample as follows m Press the Select sample button at the right side of this field and Pick a Sample dialogue will open up as shown below It allows you to select a sample for the Report Fick a sample E IDISAMPLEID WATERTYPE SAMPLE DATE ST Ml Ca C03 504 Ca Ma 504 CI HCO3 67171993 Ca Ma 504 CI 61571994 CaNa S04 ClHCOS 22301995 Ca Na S04 ClHCOS 22011996 La Na 504 0 HCOS 61513937 NaSO4 ClHCOS of 1 1996 Ca 504 HCOS 0701992 Ca HCO3 504 6781993 Ca 504 HCOS 67157 1994 La HCO3 504 2201995 LO mom m ma bms bel Ma O 1 D wo 1 om to Fi Double click on the desired sample to load this into the Report options The Compare Sample report requires you to specify Parameters which will be used in the comparison analysis To add new parameters press the l button and select a Compare Sample 259 260 parameter from the available list You may also include parameter ratios sums or differences e g Na Cl Ca Mg Cl SO4 in the Parameters field simply type these values in manually in the parameter field T
8. samples or stations or adjust their position STATIONID Station Tae a Sonda SAMPLE_DATE Date D_ SAMPLE using the up down buttons To add a new item SAMPLEID Code D_SAMPLE A e WATERTYPE WATERTYPE D_SAMPLE click the button to remove an existing late SN item click the x button Note that for performance reasons only sample and station parameters can be included in these lists alal HX apply oK Close Additionally you can change the existing parameters To do so double click on a parameter and select a new parameter from the combo box The Col title column contains the display names for each field This column is editable allowing you to modify the display titles of each field The Sort Order column allows you to specify the sort options for your active list The active list will be ordered based on the assigned sort number given to each field For example in the image above the list will be sorted by Station_ID and then by Sample_Date and Sample_ID 107 To move fields in this dialogue use the B or El buttons When you are finished press the Close button at the bottom of the dialogue to apply the changes to the active list NOTE The active samples list and the active stations list each has 1ts own sorting options To access the sorting options for the Active Stations list ensure the Stations tab is selected in the active list when you select View gt Options Options Sample Details When a Sample Deta
9. e Double click in the Name field and enter a unique name for the new line e g Line2 e Enter a line Width 0 2 e Enter the desired start and end coordinates for the new line X1 Y1 represents the starting point of the line and X2 Y2 represents the end point of the line The bottom left corner of the Preview Window serves as the origin for Page Setup Clone the Template designer EEES PEE Lines Fields Labels Graphics Margins To edit an existing line select the line from the list and enter the new coordinates For example if you want to start a line at a point located 1 5 cm from the bottom of the page and 1 5 cm from the left side of the page you would enter a line with X1 1 5 and Y1 1 5 cm Remember that you can always use the mouse pointer to check the page coordinates as shown on the left side of this dialogue Chapter 3 AquaChem Menu Commands File Menu If you want to enter line locations to coincide with margin locations enter the following items for the X or Y coordinate Enter L to have a line coordinate equal to the left margin location Enter R to have a line coordinate equal to the right margin location Enter T to have a line coordinate equal to the top margin location Enter B to have a line coordinate equal to the bottom margin location This is useful if you want the lines to automatically adjust as the page margins change An example is shown below In
10. may click Samples gt Assign Station from Assign Clse the main menu This will load a list of avallable stations similar to the dialogue shown to the right side From this dialogue you may select a station directly from the list or 1f you have a long list of stations the Find feature at the top of this window can be helpful Simply enter the Station ID or any other parameter from the station you are looking for into the Find field and press the Find icon to run a search for this expression If this expression might be found in several fields of the station table then you might want to choose a category from the combo box beside this field in order to narrow down the fields which are searched by the query Once you have located the desired station for this sample press the Assign button at the bottom of this dialogue and this will return you to the Sample Details window When you are finished in the Sample Details window press the Save button at the bottom to save new data and or changes to your database Once you are finished press Close to return to the Active List The data under the Station tab is read only and as such cannot be edited The Station tab contains information on the station which corresponds to the current sample To edit the station parameters open the Station Details Window as described in the next section Note that in the Sample Details section fields with a defined length of greater than
11. oooccnoccnncnnnoccnnccnnoconoconnncnnaccnnoconorcnnoccnnoconincnnos 229 AAKS ADAL YAKS Ames tada aaa 230 PIOC I ia pecs Ss ess casas tars gulls certs othe ad eats ON 230 A Ao A N 230 Sample aaa dd a isis 231 A A O a A abate asaaane casas te 232 PIO T AP O E OPIO 0 A 233 Piper POE arecnsiass iaa 235 Cations and AMMONS TAMMES lit 234 A E A A O A 234 Probability PIOC mec dan 234 KAKANO yera a a a a ONA 235 NAX SE AIS a N abaeaeaNaloe 235 PICe aaa AAE A A 233 OME lo debido 235 KAKSIN dd 236 YARIS LAME aean a AT A A N 236 A A T A a EA O 236 ada Porn e E E EA E Econ 236 Sample e oia ul al 237 Parametros aiii aiii 237 AROSA cda 238 Ertlineopuions Tama aaa oia 238 A A rE Me aD TERE oO Eee ae 238 XAS and Vs X1S Ames ti atacada 239 A O 239 Se oeller BIOL ansias 240 MES AMS ti ai 241 A A A E E T O 241 PIO CUI aena T shag cost nied uakade thaetecesaevaloetmasusnoncades 241 SIAC KCC DAES irradia 241 nn ad tna ede ead ae Meena ted ada dan Seiad 242 Sample di tito lcd 243 Para Mmeters came adidas 243 A ATAN 244 E a 244 Ternary PIOU espada darlas 244 Para meters Tramos 245 A A A O A RET S 245 Times Series Statistics SUMMATY cis 245 Parar io ota 246 SUSO MAMI dada 246 ASISTIMOS AA AAA AA AA Ramana 247 A O eacinuaanoacpntuucaseuaur es 247 Time See Flor a A teeth onset 247 Parameter Properties ame a aia 248 IIS TAME rial domos 249 O a A 249 Station Properties TANE nao SES a 250 ANIMA aia 251 A A ON 251 A E dy tare eae aer
12. 312 Text Text Enter the text you wish to appear in this cell Used for captions that do not change e g Station ID Sample Description Sample Parameter Use the combo box to select a sample parameter The value of this cell will change depending on what sample is loaded into the report Station Description Station Parameter Use the combo box to select a station parameter The value of this cell will change as you move between samples that are assigned to different stations Measured Modeled Parameter Parameter Use the combo box to select a measured or a modeled parameter The cell will reflect the value of this parameter for the sample that 1s loaded into the report Unit Use the combo box to select a unit for the parameter becomes inactive 1f the chosen parameter is unitless e g pH Format Use the combo box to select the numeric format for the parameter value Ratio Numerator Use the combo box to select the parameter to serve as the numerator of the ratio Denominator Use the combo box to select the parameter to serve as the denominator of the ratio Chapter 5 Reports Units Use the combo box to select the units for the parameters used as the numerator and the denominator The ratio may change depending on the chosen units e g the ratio of the parameter values in g l will be different from the ratio of the parameter values in mol l Format Use the combo box to select the numer
13. El Save Cloze Lookup tables allow you to integrate any type of information in tabular format to the AquaChem Environment which may be helpful for your work This can be a list of projects customers or a table with properties of organic contaminants These tables are created in the Microsoft Access environment It is recommended that the table names start with LUT Lookup Table for the naming convention e g LUT_organics Then create a view of this table that orders the data the way you want it to show up in the table in AquaChem The respective view must start with the letters LUV Lookup Views in order to be detected by AquaChem On the left side of this dialogue you will see Available Tables which contains a list of all views starting with LUV that are not already integrated into AquaChem Pressing the al button adds the view to the right hand grid of Selected Tables The Menu Option is the name of the entry as it will appear under the Tools gt Lookup Tables menu in AquaChem The Description field lets you add a description to the table Use the o and ll buttons to order the tables Chapter 3 AquaChem Menu Commands After you have chosen the table you can modify the column display headings in the Column description 6 Database E Thermometers Calculations Parameters Parameter Groups Chem Master Table Aliases Lookup Tables Water Quality Standards Ranges Available Tables selected T ables Links Prese
14. OO Go ob cy oc asco ro eee Oe 345 Reno Table A A Ad 346 WY ALCE SUA CALS sai as 346 e poo E A EEA E A 346 A PU E E O A ee ee 347 Orca Compounds aio 347 Preservation VICIOUS tia A AA AA 347 MOd iia oca 347 Calculate Saturation Indices and Activities coooccnnnnccnnnnoconononononnnonnnnnonnonaronannnonnnanoss 349 1 ed 21 01 es ENOAOEIA PORRO a A 352 Example corsia a a a S 353 Calculator a 353 Equilibrate with Minerals ars ita 354 PHIRE EOC BASIC narrada dada 356 PHREE QC Advanced siria aii 357 PHBE BOC e racy ee ni esa a a Sasaki aes a Se 358 PERE EOC TOR Windows is date 359 Generate PH TS DAPR A 360 Create NU ile Sidi toda 362 Genaro 363 o O 364 AQUEL A N 365 PESE WE LAO ai io 369 7 Geochemical Modeling with PHREEOC Basic e00084 371 AquaChem Interface to PHREEQC o ooooccccnnnncnnccnnnnnononnccnnnnnnononnnnnnnanonnnnnos 371 Preterences tor PAIR EE OC iaa laico 372 The PHREEQC Thermodynamic Database Link cccccccocnoccncnnnnnnononnnnonnnnnnnnnnos 373 PHREEB QC Window Layout srusio E 374 EE I N EII E IE EI E P OE E ON A OA E EN E A E E N E E eS 376 Surtace Complex Morla 376 Exchange Capac e 376 Mineral A SSM E aa alii 377 o A AAA A A A A 377 Reaction Temperatura il da 378 A O 378 Save ODHONS ii ds 380 Creatms PAREBOC Input Piles sita a 380 RSE GOTH NEHA A Wr PS ui 380 Add TI Al C ondion s aa baniid 382 Eorward Modeling idea too o tal oa alonso ein eee braeadaceents aa 382
15. Spreadsheet This provides a spreadsheet preview of selected parameters from the PHREEQC output file in a spreadsheet format The bottom of the PHREEQC Input dialogue contains several buttons The save button allows you to save the contents of the input or output file If the Input File tab is selected the Save button will allow you to save the input file as a PQI file If desired this file may be loaded into PHREEQC I and the simulation may be run using this version If the Output File tab is selected the Save button will allow you to save the output file as a PQO file Save i The Clear button clears the contents of the input file and allows you to Clear l l create a clean new input file The Calculator button loads the Aquifer Properties Conversion dialogue and allows you to calculate and convert various aquifer properties you require for some of the PHREEQC simulations Calculator ile The Run button runs PHREEQC using the current simulation options This button loads the PHREEQC input file and executes the PHREEQC simulation The Run button should only be used after you have specified all of the required run options and you are ready to start the PHREEQC simulation It is recommended that you verify the input file before running the simulation Aun Close The Close button closes the PHREEQC input dialogue y There are four tabs associated with the Calculator button General Surface Complexatio
16. The Duplicate button clones the selected report This allows you to quickly modify an existing report without having to create a new one from scratch The Add button creates a new report The Delete button deletes the selected report TA The Save button at the bottom of the dialogue saves the current report information CI The Close button closes the Report Designer dialogue oze In order to quickly learn the functionality of the Report Designer an example has been provided below 5 11 2 Designing a New Report Example Before customizing a report you should create a spreadsheet style layout of this report using a program such as Excel Decide what fields you want to use their placement and how wide the cells need to be This will speed up the process when using the Report Designer 307 308 Report Designer in AquaChem Below is the layout that will be used for this simple example report To create a new report follow the steps as described below If you have not already done so load the Report Designer from the Reports menu Ensure you are viewing the Reports tab the first tab Report Designer Ee al Reports Edit Preview l Sample Summary Thermometer leotopez aa El x Sample Summary Description B Summary Template US Letter Potrat Humber of Rows jaz Humber of Columns 5 Default Font faia A Chapter 5 Reports a a button to create a new rep
17. pH_field pH field hd ias 2 Cala a 14 hal pH field My Miw 2 Ay haa pH_field y 2 pH_field pH_field pH_field pH_field pH_field pH_field ahd bal AM MWS M2 sO4 504 504 504 Bad BAT BAS A 504 504 Close Plots Minimize Plots El Legend E Refresh Restore Plots E M Show Grid To make changes to multiple plots in the plots list e Highlight the desired plots by holding the SHIFT key on your keyboard and selecting each plot Select one of the buttons in the Options frame to load the associated options You may change settings for the X axis Y axis plot Title and plot Legend You may also show hide the Plot grid For more information on these plots options please refer to Common Plot Features on page 184 Once the desired changes have been made click the Refresh button to apply the changes to the highlighted plots You may also select the following buttons Close Plots closes the highlighted plots Minimize Plots minimize the highlighted plots Restore Plots displays any of the highlighted plots that have been minimized Refresh applies changes made in the options to all highlighted plots 123 3 6 6 Define Symbol or Line Loads the Define Symbol or Line dialogue for defining symbol and line properties as they appear in the plots and graphs For more details on this dialogue please refer to the sections Assign Symbol Creating
18. AquaChem has a built in link to the PHREEQC geochemical modeling program that 1s capable of creating one or more solutions from the water quality samples in your AquaChem database The Modeling option under the Tools menu provides links to the various options for PHREEQC The following is a brief introduction to the modeling features included with AquaChem For more details please see Chapter 6 and 7 Calculate Saturation Indices and Activities This command will run PHREEQC for the samples selected in your active list PHREEQC will calculate saturation indices and activities for those parameters which are defined in your database those parameters listed in the Modeled Parameters tab The results will automatically be saved back to the Sample Details table for the selected samples Calculate pH This allows you to calculate the pH for the selected samples The simulation is based on the assumption that the solution 1s in equilibrium with a carbonate mineral This utility may be used to estimate the pH in the case where a measured pH value is not available However this is calculated based on the assumption that the groundwater sample in question flows in a carbonate aquifer and 1s in equilibrium in respect to calcite or another specified carbonate material Calculate Eh This allows you to calculate the Eh for the selected sample based on a redox couple The Eh is calculated based on the redox speciation using the Nernst Equation Each
19. Import Fie Match columns Parameters Import Import Colan CASAN_Hyph PARM_NAME P amp RM_NAME K REPORT_PERIOD_DATE SAMPLE_DATE POINT _ID StationlD SamplelO MDS Name MOS Name Sort PAR MM MAME CASAN _Hyph PARAMETER_CODE RESULT AMT Aesth ull Press the Load button to proceed This will extract all distinct parameter names found in the specified column and switches the display to the parameters tab The Parameters 152 Chapter 3 AquaChem Menu Commands tab should now contain the list of extracted parameters as shown below Each record is preceded by a checkbox indicating whether this parameter will be imported in the following import procedure Import File Match columns Parameters Import CAS Parameter Label Da WINYL CHLORIDE 75 07 4 TRIBROMOMETH 75 25 2 1 2 4 TRIMETHYL 95 63 6 FLUOQROTRICHLO 75 69 4 DISOPROPYLET 1068 20 35 1 2 DICHLOROPR 78 87 65 1 3 0 TRIMETHYL 1065 67 85 1 1 1 TRICALORO 71 55 6 DICHLOROMETH 75 09 2 XYLENE M amp F Il Taber 61 2 Te m mI Maid a a Press the Check button in order to test the parameters for entries having different names but the same registry number This may be due to a typo in the parameter name in which case the parameter should be discarded This can occur as well because of having the same parameter measured in two different ways e g filtered and unfiltered You might want to add such parameters to the database parameters but not to the
20. TE Aggregate by Year y she TA Statistics Min Legend Max 13 Color Mean T cL 1 1 ajaj x ___ _ 70 Axis Plot Time axis format El Title al Symbols Ej ER Y axis format El Legend a Show Grid 1002 190 109 195 198 19 193 19 Apply OK Cancel Parameter Select the parameter for which you wish to create the Time Bar plot and specify the appropriate units Statistics frame Select the Series the values from which will be plotted Select the time period by which to Aggregate the data Select the Statistics to display on the plot Minimum Maximum and Mean are selected by default To change a statistic click on the statistic you wish to change and choose a new one from the presented combo box To add a new statistic click the button to delete an existing statistic click the x button Use the All and buttons to change the order the statistic bars appear on the plot Legend field shows the statistic label that will be displayed in the plot legend for the statistic currently selected If you wish a different label to appear for this statistic simply replace the default text with new text Color field shows the color of the bar for the statistic currently selected in the Statistics list To change the color double click on the field to load the color selection dialogue Chapter 4 Plots Axis frame Click the El button beside Time axis format and Y axis format to customize
21. Thermodynamic database C Program Files 4qualhem1 SPHREEQC dat El PHREEGC Executable C Program Files 4qualhemS1 SPHREEQC exe E Executable for USGS Graphical User Interface PHREEQCI or PHREEQGE for Windows D Program Files US GS Phreege Interactive 2 12 5 phreegc exe El Under the Files and Folders frame press button beside the Thermodynamic Database field and select the path and filename from the PHREEQC Thermodynamic Database dialogue From this dialogue select either phreeqc dat Wateq4f dat Pitzer dat or Minteq dat In addition in the PHREEQC Executable field select the path and filename for the phreeqc exe file Finally specify the path and filename for the USGS graphic user interface PHREEQCI or PHREEQC for Windows executable if this component is installed To change the directories for these files press the A button beside each directory path and specify the new file folder location By default all PHREEQC input and output files will be saved in your AquaChem installation folder default is Program Files AquaChem PHREEQC I or PHREEQC for Windows is required for Advanced PHREEQC Simulations Once you are finished click Save then Close You are now ready to run PHREEQC Non detects File Menu Data generated from chemical analysis may fall below the method detection limit MDL of the analytical procedure These measurements are generally described as nondetects rather than as zero or
22. al Trend Test Stations amp Parameters Options Results Default Average TD Non detects Min MDL Max MDL Years with Data Max flat length points Save Delete Duplicate New Plot Run Close The show combo box provides the following options Raw Data Shows all data points including analysis marked as outliers Note that outliers will not appear in other previews e g in plots Statistics Provides a short summary of statistics Trend Test Summarizes the outlier results for the current combination of parameters and stations The information of each normality tests are shown Dixon test Discordance test Rosner test Walsh test A description of thee tests together with directives for the calculations can be found in the USE PA report OA G 9 Guidance for Data Quality Assessment Histogram Displays a time series plot for the selected parameter and station Plot Station Displays a summary of each station in the database that has an analyzed Summary value for the selected parameter including the Min Max Count date of the First Sample and date o f the Last sample Parameter Summary Options The options tab allows you to configure the various input and output options for the normality test Once you have specified the desired options you can save the Statistics 293 configuration by selecting the Save button from the row of buttons along the bottom of the dialog al
23. interpreting and comparing water quality data AquaChem includes a comprehensive selection of commonly used plotting techniques to represent the chemical characteristics of aqueous geochemical and water quality data as well includes PHREEQC a powerful geochemical reaction model GW Contour The GW Contour data interpolation and contouring program incorporates techniques for mapping velocity vectors and particle tracks GW Contour incorporates the most commonly used 2D data interpolation techniques for the groundwater and environmental industry including Natural Neighbor Inverse Distance Kriging and Bilinear GW Contour is designed for contouring surface or water levels contaminant concentrations or other spatial data UnSat Suite Plus UnSat Suite Plus seamlessly integrates multiple one dimensional unsaturated zone flow and solute transport models into a single intuitive working environment Models include SESOIL VS2DT VLEACH PESTAN Visual HELP and the International Weather Generator The combination of models offers users the ability for simulating the downward vertical flow of water and the migration of dissolved contaminants through the vadose zone UnSat Suite Plus includes tools for project management generating synthetic weather data modeling flow and contaminants through the unsaturated zone estimating groundwater recharge and contaminant loading rates and preparing compliance reports Visual HELP Visual HELP is a one dim
24. 1746 00061 0 U LE a DII 1116 Slope 0001363 LU Onis DET LDL Ones 0043 SLUGS aa ea UIA COE 00051 IHSI ES OF DE amia DO DET ES OOO UE Conroe OL LOM Oidinate Est 2012 Standard int 155 7 da 11 475 5 351 6 16758 111 6 17 0 112 411 165 2 4550 39 708 1267 16 65 1400 Gadd az EET E 5 11235 1504 17 1 1181 ENT a 456 3 16 2 1020 Hit Tao HA Baa HA 14154 Wa 111 3 H A AA Fil He Bru HA 277 HAA O HAA 1324 Hi DAA 0 HA U HA i D HA U HA 0 HA 0 HA UF HA 547 HA 0 HA DAF 0 Aaa We HAA 1307 NAA Hew WA A I AAA AAA AA aD x 289 290 Note The Select combo box located at the bottom right corner of the dialog provides various options for automatically selecting multiple rows for plotting For example the Select All option will select all rows in the results table The Select accepted MK option will only select those rows that meet the criteria for Mann Kendall analysis Furthermore you can filter the result list by parameter name using the Parameter combo box or station name using the Station combo box Select Select accepted M y Parameter ca y Station Mw y Select all Unselect all Select accepted Mh Select accepted Sen Once the desired rows are selected click the Plot button located along the bottom of the Trend Test dialog A time series plot displaying the linear regression and the Sen line will display for each selected
25. 25th Perce stk Sth Percentik Mh D own oat a Upgrade at Concentration mg L If you select Box and Whisker Multiple Parameters plot then select ONE station group in the Series field and then specify one or more parameters under the Parameters list If lt all gt is selected then all samples from the active list will be used The options for this plot are shown below Box and Whisker Plot Options o B HANIS Parameter ih i mas z Format a zall aa x Whiskers Min Max Show binhas Points E Fill Style El Lines ey W Legend roe E al i Show Grid a mM Set Default Apply OF Cancel An example of the Box and Whisker Multiple Parameters plot is shown in the figure below 206 Chapter 4 Plots Box and Whisker Multiple Parameters 4 Concentrations mm oli CA Parameters If you select Box and Whisker Multiple Stations plot then you will see the Parameters and Series fields become reversed You need to specify ONE parameter beside the Parameter field and then enter one or more station in the Series field The options for this plot are shown below Box and Whisker Plot Options E Whiskers 05 95 Pero e Show Minas Points Min Max Symbol El Axis Format E ES Lines E Format a e Legend E Standard I Show Grid Bos Fill Color An example of the Box and Whisker Multiple Stations plot is show in the figure below Plot Details 207 E Box and Whisker Mult
26. 3 1 2 Open The Open command opens an existing AquaChem database When you select this command the following dialogue should appear 50 Chapter 3 AquaChem Menu Commands E 21 Look in E AquaChems51 y e e E Files of type Database files aqc e J Open as read only Fiemme O a A You may open an AQC file from AquaChem v 4 0 or v 5 0 AquaChem no longer supports direct opening of projects from version 3 7 or earlier To retrieve data from such a project it has to be exported to a text MS Access or MS Excel file and then imported into a new AquaChem database NOTE You may open a database which resides on a network computer However only one user should access a database at a time If you have created you database with an AquaChem version prior to 5 1 20 minor modifications will be applied to your file during opening You will be informed a backup copy of the original database is created After you have selected the desired database click Open to load the file into AquaChem You may also open a database by picking the file from the recent file list under the File menu The Open database option is only available when no other database is open In order to activate the Open command you may need to first select File gt Close to close the opened database 3 1 3 Close The File gt Close command will close the current database This will allow you to open other databases or create
27. Al Ensure that you have specified the correct import format For this warning you should typically try the Samples as Rows in the Format field A2 Ensure that you have mapped at least one of your text fields as the StationID and SampleID 408 Q 6 Some of my samples or stations no longer appear in the active list A Since samples and stations are actively linked in the database when you temporarily omit a station the corresponding samples will be removed from the active list Likewise when you remove all samples assigned to a given station this station will be temporarily removed from the active list To restore all samples or stations press the Show all button in the active samples list dialogue or select Filter from the main menu and then Show all option Q 7 In the print options window part of the plot is cut off by the print template A Be sure to select the print template first then load the plot on top of the template This will ensure the page margins are set correctly and will not cut off sections of the plot Q 8 After I enter a value for a measured parameter the O after the decimal place is cut off for example 7 20 in entered however AquaChem displays this as 7 2 A This can be corrected by modifying the parameter format Go to File gt Database gt Parameters Select the appropriate measured parameter and modify the format Disable the Auto option and increase the number of decimal places to the desired valu
28. Calculations Parameters Parameter Groups Chern Master Table Aliases Lookup Tables Water Quality Standards Ranges Station Description A MO A Station ID Code identifying each station Must be unique TEXT Lat 50 Long Elevation Well Depth Gradient Export Update ee Mandatory parameters Bases X The Database dialogue contains numerous options for modifying parameters and database settings for your AquaChem database At the bottom of the Database dialogue you will see three buttons save E The Save button will save any changes you make to your database The Close button will close the Database options dialogue and return you to the main AquaChem window Cloze 4 The Compress button will compress your database Your project database file size may become large if you have a large number of samples and are continuously deleting samples Compressing the database will compact and repair your database and may make the file size more manageable AquaChem will create a backup copy of the uncompressed database file with the file extension SAV The AquaChem Database 137 Should you encounter problems with the new compressed file simply delete this and restore the previous file by renaming the SAV file with the extension AQC The Database dialogue contains several tabs Each tab controls the internal options for the database which include e Parameters e Parameter Groups e Chem
29. Do not worry 1f some parameter names such as SAMPLE_DATE take up a lot of space gauge the length of the value Once you are finished you should save the changes that have been made so far Save in the lower right corner of the Report Designer dialogue to save the report design changes up to this point You can now add in the parameter value cells and function values e Cell B3 Sample Description from the combo box beside cell Type SAMPLEID from the combo box beside Sample Parameter field OK Cell B4 Sample Description from the combo box beside cell Type Select SAMPLE_DATE from the combo box beside Sample Parameter field Report Designer 317 OK ee Cell B5 Station Description from the combo box beside cell Type Select LOCATION from the combo box beside Station Parameter OK Notice the color of the cells under the Edit tab in the Report Designer dialogue for these new cells green cells indicate that these cells contain Station Sample Description parameters ue Cell B9 Measured Modeled Value from the combo box beside cell Type Ca from the combo box beside Parameter mg l from the Unit field OK ee Cell B10 Measured Modeled Value from the combo box beside cell Type Mg from the combo box beside Parameter mg l from the Unit field OK ee Cell B11 Measured Modeled Value from the combo box beside cell Type Na from the combo box beside Parameter m
30. File Menu Symbol Font In the upper right frame of this dialogue you will see options for the Symbol Font AquaChem provides two options for showing symbols on plots and graphs Geometric Markers and True type fonts If the Geometric Markers option is selected you will be able to select from a variety of geometric shapes when defining plot symbols If the True type fonts option is selected AquaChem will use True type fonts for symbols on plots and graphs As such there is an unlimited number of symbols that you can use for your project database The default font selection is WHI_Symbol To choose another font type press the EN button Symbol Fort WHI Symbol E NOTE The symbols can be defined for samples through the Plots gt Define Symbol or Line dialogue Plot Title Options This frame includes settings for the automatic plot titling option When a new Pie Radial or Stiff plot is created with your samples the plots will automatically sample_Date be titled with the descriptive fields O Er parameters listed here You can specify nani which parameters you would like to be utilized when using the automatic title option Plot Title Options Separator To do so click the alls or button to add or remove parameters To change existing fields simply double click in the field and choose a new parameter from the combo box The parameter order can be arranged using the up and down buttons Once you
31. In the Reports tab the Default Font for the entire report is defined all items on the report will use this font size and style 315 316 A default font may also be assigned on a per row basis To do so select an entire row and right mouse click on it and select Font Select the desired Font from the dialogue that appears and click OK This font will be applied to an entire row This 1s practical for assigning fonts to column headings in the report You can also insert and delete any selected row column or cell by highlighting the desired element right clicking on it and choosing the appropriate action You will now proceed to define the remaining cells in the report as per the pre designed layout ee Cell A3 Select Text from Type field type Sample ID OK ee Cell A4 Select Text from Type field type Sampling Date OK ee Cell A5 Select Text from Type field type Location OK Using the same procedure fill in the remaining text fields as per the layout above in the appropriate cell locations Cell Text Entry A7 Major lons A9 Ca A10 Mg Chapter 5 Reports A11 Na A13 Sum Anions A14 lon Balance A16 Ratio A18 Na Cl B8 mg l B16 mg l c9 CI C10 SO4 C11 HCO3 C13 Sum Cations D8 mg l Click on the Preview tab to see if any caption is too big for its cell Go back to the Edit tab and 1f there were such captions resize the column they are in so that they only take up one line
32. Spec name The parameter values are read from the database 1f necessary you may add or remove concentrations Conc or edit the existing values You may also define a concentration as controlled by a mineral solubility or for gases by a defined pressure For example a calcium concentration is overridden in the simulation by a calculated value that will result in a calcite equilibrium state Saturation index 0 Once you have entered element values for the pure water solution the Default Unit may not be changed However you can change the unit individually for each entered Chapter 7 GeoChemical Modeling with PHREEQC value by clicking button in the Unit column Please note that it is not possible to freely mix units 1 e you may not enter some values as mg L and others as mmol l You may only mix units within a unit family such as g L mg L ug L Example The following example will demonstrate how to use a sample from the Demo database as a solution in a PHREEQC simulation To add the MW 1 92 sample from the DEMO AQC database to a PHREEQC input file proceed as follows e Tools from the main menu then select Modeling and then PHREEQC Basic from the main menu e Click beside Step in the Navigator tree and you will see Solutions e Select Solutions e Select the MW 1 92 sample ID 1 at the top of the list of Active solutions in database frame e Click button and the sample will now appear in the Solutions
33. This tab displays the output results which include the chemistry of the remaining sample as well as the amount of mineral that was precipitated or dissolved Prec Diss If a pumping rate and duration was specified in the Sample tab the results are also expressed as total prec diss during the pumping interval If you specified multiple minerals in the Mineral tab you can recalculate the output with respect to different mineral by selecting the mineral from the Mineral combobox and clicking Calculate 6 4 5 PHREEQC Basic This option loads the PHREEQC Basic Input file dialogue as shown below Gereeall Reaction Temperaiume Selected Oupa m Sere Cheer Cakul fiur Clos 356 Chapter 6 Tools This graphical environment facilitates rapid development of simple PHREEQC simulations Only the basic features of PHREEQC are supported to take advantage of the more advanced features Inverse Modeling Transport and Kinetics you may utilize one of the USGS s PHREEQC versions as explained below AquaChem provides direct access to your AquaChem project database samples for selecting solutions and building the input files New solutions can be easily defined as needed or existing solutions from previous simulations can be conveniently selected AquaChem also supports the use of flexible units for the various chemicals in solution Several simulations can be defined in one input file and processed in a single run
34. United States of American and provides access to water resources data collected at File Menu 53 54 approximately 1 5 million sites in all 50 States the District of Columbia and Puerto Rico NOTE Depending on the format the first row or column must contain headers Optionally the subsequent rows may contain the unit or the CAS registry number allowing a more accurate matching of the database and import parameters The next line in the Import Options dialogue is Settings This option allows you to use previously defined import settings This is useful for importing datasets with similar formats If you do not want to use import settings then leave the settings field blank If you want to use previous import settings press the El button to load a list of import configurations Select a configuration from the list then click OK If you do not have saved import settings available then click Close Open Import Configuration sample as column sample az column The next step in the Import Options dialogue is to sample as row specify the row at which to start importing This option allows you to exclude the first row s 1f 1t contains header and or unit data x OF Close AquaChem also provides you the option to identify and match CAS Registry numbers Chemical Abstract Services If this option is enabled AquaChem will use the CAS Registry number rather than the parameter name to match parameter
35. a 3 ample _Depth m US em mgl g cm mgl 4 Save cource File Source Unit Aquachem Factor SamplelD StationlD Location Geology Sample Date s Y Elevation pH Temp Sample _ Depth Cond A Cr Cs Cu de Density Dissolved Oxygen Eh Ethylbenzene Close F Fe If necessary please refer to the Import section in Chapter 3 for more details on matching parameters during the import Next gt The next dialogue contains a list of the AquaChem parameters which were not matched up to parameters in the source file This dialogue allows you to enter constant values for these parameters optional For example if all of the imported samples belong to the same project or the same location and this information is not included in the source data file you may fill the respective fields during this step of the import To skip this step leave these fields blank Chapter 2 Getting Started Import Options Unmapped Fields lt Previous E Next gt You will then see the following warning prompt AquaChem 5 0 This option allows you to automatically create one symbol for each unique station in the imported source file These symbols will be created in the Station symbol group This is a very helpful feature which can aid in plotting your sample data later on No to pass on this feature The last dialogue in the import options contains a summary of the import routine and gives y
36. and total dissolved solids found in the sample If results do not meet expectations they should be confirmed with more a detailed study based on multiple samples aquifer mineralogy analysis modeling and plots 3 7 5 Statistics The Statistics submenu provides several statistical analyses you may wish to perform on your data Summary Statistics Generates the summary statistics such as Minimum Maximum Mean and Percentiles for all samples available in the project 126 Chapter 3 AquaChem Menu Commands Correlation Matrix Generates a correlation matrix for a specified number of sample parameters that are common to all active samples A linear regression routine calculates the regression coefficient r and the slope and intercept of the regression line Trend Analysis Calculates the trend for a selected parameter using linear regression Sen s test or Mann Kendall test Outlier Tests Uses Dixon s extreme value test Discordance test Rosner s test and Walsh s test to determine whether there are any outliers for a specified parameter in the dataset Tests for normality Use the Studentized range test t test Geary s test Shapiro Wilk test W test or Skewness and Kurtosis test to determine if the values for a specified parameter follow normal distribution 3 7 6 Sample Summary The Sample Summary report provides a general overview of a sample including major ions hydrochemical facies e g Na Cl cal
37. calculations 326 Chapter 6 Tools Problem Type In the next line you must specify the Problem Type for the degradation calculator The Decay Calculator has three problem types available Type 1 Time to reach a specified concentration Type 2 Concentration after a specified amount of time Type 3 Estimate half life from given concentration values NOTE If problem type 1 is selected and the current contaminant has an assigned guideline level in your AquaChem database a combo box with available guideline levels will appear to the right of the target concentration field You have the option to choose the desired guideline level and the C1 value will be automatically filled in for you A summary of the required data input is as follows Problem Type 1 In Problem Type 1 you can determine the time required for a contaminant to decay to a specified concentration C t 0 initial concentration HC C1 target concentration Clt 0 500 ug C1 fio MCL ugl HCT days Press Calculate and the t C1 time to reach target concentration will be calculated Problem Type 2 In Problem Type 2 you can determine the concentration after a specified amount of time C t 0 initial concentration cit t1 target time ClO 500 i 10 Citj 324 days Press Calculate and the C t1 concentration after a specified time will be calculated Calculators and Converters 327 This calculator accounts only for degradation
38. checked before their options dialogues can be accessed The Wilcox plot contains the following sections Conductivity us cm C1 Low 0 249 C2 Medium 250 749 252 Chapter 4 Plots Plot Details C3 High 750 2249 C4 Very High 2250 5000 The SAR values are divided into the following categories S1 Low S2 Medium S3 High S4 Very High The locations of the SAR lines are determined by the following equations S1 Line equation y 1 5816e 3x 10 15816 S2 Line equation y 2 2959e 3x 18 22959 S3 Line equation y 3 0102e 3x 26 30102 253 254 Chapter 4 Plots Reports When you select Reports from the main menu you are presented with several types of reports to aid in the presentation of your data These reports are generated in a separate Report window as unformatted text These reports can be printed as 1s using the Print button located on the lower left corner of the report window or the information can be saved using the Save button The following pre defined Reports are included with AquaChem Compare Sample Mix Samples Water Quality Standards Hardness Dependent Standards Rock Source Deduction Statistics e Summary Statistics e Correlation Matrix e Trend Analysis Outlier tests Tests for Normality You can also design your own report templates which allows you to produce reports on a wide variety of sample data and calculations You can do so using the Report Designe
39. for some parameters such as Nitrate and Silica the parameters may be expressed in different formulas e g nitrate originally as N and AquaChem may express nitrate as NO3 In these cases a conversion factor must be calculated manually and applied to the standard in AquaChem For example if the original standard for nitrate as N is 10 then the standard in AquaChem for nitrate as NO3 is 44 2 You can use the species converter to calculate the conversion factor To use this new standard you must select this in the File gt Preferences dialogue under the General tab Once you are finished in this dialogue press Save to save the changes and Close to return to the main menu 3 11 7 Ranges The next tab in the Database options is the Ranges tab as shown below i Database al xl Thermometers Calculations Parameters Parameter Groups Chem Master Table Aliases Lookup Tables Water Quality Standards Ranges Natural aquifer range 100 C1 low C2 Medium 250 C3 High 750 C4 Mern High 2250 The AquaChem Database 165 166 Ranges are similar to the drinking water standards they allow you to define qualitative and quantitative intervals for any parameter An example for Conductivity cond 1s shown in the dialogue above and detailed below Conductivity uS cm 100 1000 natural aquifer range lt 250 low salinity C1 250 750 medium salinity C2 750 2250 high salinity C3 gt 2250 very high
40. indicated by the arrow Simply choose one of the groups from this list and AquaChem will display only the data for the pre defined parameters in that group 150 Chapter 3 AquaChem Menu Commands 3 11 3 Chemicals Master Table k Database 1 1 1 Trichloroethane Pesticide 1 1 2 Trichloro 1 2 2 tifluoroethane WOC 76 13 1 111 2 Trichloro 1 2 2 tnfuoroethane 1 1 2 Trichloroethane Organic 79 00 5 1 1 2 Trichloroethane 1 1 2 Trichloropropane Organic 598 7 7 6 1 1 2 Trichloropropane 1 1 Biphenyl Organic 92 5 2 4 1 1 Biphenyl 1 1 Dichloroethane Organic 75 34 3 1 1 Dichloroethane 1 1 Dichloroethylene Organic 75 35 4 1 1 Dichloroethylene 1 2 3 Trichloropropane Organic 96 18 4 1 2 3 Trichloropropane 1 2 3 Trichloropropene Organic 96 19 5 1 2 3 Trichloropropene 1 2 4Trichlorobenzene VOC 120 82 1 1 2 4Trichlorobenzene 1 24 Trimethulbenzene Organic 95 63 6 1 24 Trimethulbenzene 1 2 Dibromo 3 chloro Propane Organic 96 1 2 8 1 2 Dibromo 3 chloropropare 1 2 Dibromoethane Organic 106 93 4 1 2 Dibromoethane 1 2 Dichloroethane VOC 107 06 2 1 2 Dichloroethane 1 2 Dichloropropane Organic 8 8 5 1 2 Dichloropropane 1 3 5 Trimethylbenzene Organic 108 67 8 1 3 5 Trimethylbenzene 1 3Butadiene Organic 106 99 0 1 3 Butadiene El Save Cloze This option allows you to maintain the chemicals master table which is stored centrally in the Aquachem mdb file This table is an extensive list of predefined chemicals which may be used as templates to create new par
41. like the Normal It is easy to determine whether departures from Normality are occurring more or less in the middle ranges of the data or in the extreme tails Probability plots can also indicate the presence of possible outlier values or a different population that do not follow the basic pattern of the data and can show the presence of significant positive or negative skewness The Chapter 4 Plots log scale transformation on the y axis may be used to test whether a dataset that shows non normal behavior is simply normally distributed X Axis frame Use the El button beside Format to set the Y axis options Y Axis frame Select the parameter to plot by clicking the EN button and choosing from the parameter list If the chosen parameter has units a Units combo box will be presented in which you can select the desired units Use the El button beside Format to set the X axis options Plot frame Use the El button beside Title Legend Symbol and Lines to set their options Check the box beside Show Grid to display the gridlines on the plot Creating correlation lines may be useful to visually test whether data is distributed on a straight line indicating a normal distribution of the underlying data set 1f the y axis 1s set to log scale then the alignment of the data on a line indicates lognormal distribution Probability Plot Options AE Probability Plot pH 3 Ei Axis Y Axis Probability Plot as pH al zee Un
42. lx Page Setup 3 sa The Template Designer dialogue has three main components Clone yy n gt a BI Available Templates Template Details Page guide 2 Save Print Close 1 Available Templates in the upper left corner containing the Template Name and a combo box listing the available templates 2 Template Details is located immediately below the Template Name field This includes the controls and tools for designing templates such as e Lines e Fields e Labels e Graphics and Margins 3 Preview Window on the right side of the dialogue containing a preview of the Template as content is added or modified The options in the Template Designer allow you to e Select the page size orientation and margins e Draw lines and borders e Define and position text block descriptors e Position user entry fields e Add headers and footers and 79 80 e Position and size bitmap graphics for a company logo e Adjust the margins of the plot display area The following section provides more details on the functionality of the template designer Template Designer Controls The main controls and tools for the Template Designer are on the left side of the main dialogue as shown in the figure below At the top of this frame you will see a list of the available templates you can select a DEE EE different template from the combo box Copy of new template Eta AquaChe
43. only one level of parentheses is taken into account So in case of a formula with two levels of parenthesis such as Calculators and Converters 329 6 1 5 Volume Concentration Converter 330 XY2 3 3AC it will not be calculated correctly In the standard display simply the weight of the specified formula is calculated Calculate Formula Weight i xj When checking the Extended checkbox more options become available to convert different types of concentrations This 1s convenient for converting PHREEQC results expressed as mol kg into mg l To do so first enter the formula of the chemical Then copy the PHREEQC molality value into the respective field check the radio button and press the calculate button The radio button tells the system that this field has been entered manually and that all other concentration fields should be recalculated based on this value the formula weight of the chemical the density of the solution and the activity coefficient this option may also be used e Extended Calculate Close Formula s04 Formula weight gral 36 0636 Density g cma E m Activity coefficient Molality molka 0 0023 0 0023 pasos Bassa Format f4 scientific Activity molka Concentration mgl Concentration ppm to convert mg L concentrations into ppm provided that the density of the solution is known This converter allows you to quickly convert volume concentratio
44. parameters are available or to select all parameters place a checkmark beside Match all parameters Then click the Find button AquaChem will then run a query on your database and locate all samples for which the values of the specified parameters are identical Common parameters for this utility are site and date The results will then be shown in the lower half of this dialogue Simply select on the samples you want to remove and press the x button to permanently remove these samples from your project database 6 2 4 Highlight Nondetects Selecting this option will load the following dialogue QA QC 343 Highlight Nondetects Highlight samples if the concentration of the following parameter is below the detection limit Meas Hardness Selecting the appropriate parameter and clicking OK will highlight all samples that have non detect value for that parameter 6 2 5 Highlight Outliers Selecting this option will load the following dialogue Highlight Outliers Highlight samples where the following parameter is marked as an outlier Meas Hardness nd Selecting the appropriate parameter and clicking OK will highlight all samples that have that parameter marked as an outlier 6 2 6 Highlight Duplicates Selecting this option will highlight all samples that have a Duplicate_ID value entered The Duplicate_ID is entered in the top portion of the Sample Details window 6 3 LookUp Tables The Look Up
45. taneeenloncatisledev casa ente a a N 312 Staon Descrip on ni O A A is 312 Measured Modeled Parameter is bono isis 312 A O nn O A Musee 312 Gide line Ly Zi te es E da e 313 FUMIO ION VALE A id AS co 313 Rance Name rn de 313 TREFOL ic OPA E CP on II A SO 314 Destentmea New Repor continued ia 314 Or OO Siri eiii LO Calculators and Converters ooooconnccnonccnnoncnnonocnnonccnonarononacnonirononccnonacononicons 324 Adg ac hem UNG HOM ES 324 Decay Calculator sisi aaa 325 Sample tios 325 A O N 326 nn a e un On a 326 IN RA A O A A N 326 Concentracion UMT oa li A 326 Problemi Ps 321 PODENI YPE PO PAPES OO pa A E CE O nest Ant E ees 327 Propilen Wy pe 2 dl ia a aloes 321 roble o a acoso cre reere rat 328 Ema Missino Mar aia a 328 Formuli Wereht Calculator arrn ia 329 Volume Concentration Convener aaa iid n 330 Special CONVEESIONS aiii 331 O O aclan saa nisatacioaa E E deecyal cuamiecn sen E 332 PECES COM CHCl O noae 333 La Lom Caca 334 Calculate T ICES ainan a ido dee er do dae tdo e shatter 335 COMOSIONS SCAU NG ista data 336 Oxygen Solub AA AAA 338 o T PEEN E E aseadentetoateness 339 ReMADTIEY Check eaire S 339 Compare Duplicate ida iii 341 Find DUI Sa ldda 343 Fiehiteht NOMGCECtS vii deteacasensheds sans a gan siieedimiaiedeaeeinasaeats 343 Errenteria a he ioe ee 344 Folie Int DpH OS aora input ias 344 TOOK UP Table und sania eeleanetaiaee 344 Destadatron Rale Scenen E tices eet 345 e ex De hk
46. you can select the page layout by choosing a print template The print template will allow you to enter information on the page footer such as project information sample information and company information Under the Page Layout options on the left side of the window you will see the default template setting 1s US Letter Portrait from the combo box to see all available templates Print Options X 5 4 ELE Y 12 s ai BI Available Plots J Order by station BI El Axis Legend 7 Visible yoi Y 24 3 Bj al ag El Page Layout Jus Letter Portrait y El Piper plot of samp Sample Project 2010 1 Client s name my Date A1700 E DESCRIPTION Per plot samples cofectd tom 15562 lo 93 PROJET Sangle Prdect PROJEDTNO 2011 MATER SERSINES DT Ceris name DATE 31 1 2005 Refresh Print Close type Piper plot of samples collected from 1992 to 1998 PROJECT type Sample Project You can see a list of plot descriptors in the Page Layout dialogue They are linked to the fields on the report and you can see the changes made as soon as you leave the field you were typing in Next you will fill in the project specific plot description fields under the Page Layout options Press the lt Enter gt key after each entry DESCRIPTION 37 PROJ type 2010 1 CLIENT type Client s name DATE type Current date NOTE The Schlumberger Water Serv
47. 110 There is a linear relationship between conductivity and Sum of Cations within a range of 90 110 Mgt Ca t Mg meg l lt 40 Mg is mainly provided by the dissolution of dolomite resulting in a Ca Mg ratio of 1 1 However calcium has various additional sources such as the dissolution of gypsum or carbonate measured dry residue at 180 There is a linear relationship between TDS and conductivity within a range of 0 55 to 0 75 Catt Ca t SO47 gt 30 Most SO concentration can be attributed to the dissolution of gypsum Therefore the Ca SO ratio must be 1 1 or lower if some Ca is also provided by the dissolution of carbonate Nat Nat CT gt 50 Chloride is mainly provided by the dissolution of Halite NaCl Therefore the ratio Na Cl is 1 or higher if some Sodium is added to the solution by the solution of silicates or by ion exchange SI Calcite lt 0 2 In a normal groundwater the saturation index of rock forming and reactive minerals may be assumed to be close to O saturation or below Any supersaturation indicated by SI gt 0 will be rapidly compensated by the precipitation of the respective mineral A significant calculated supersaturation of calcite normally indicates an error in pH measurement or postsampling addition of calcium due to dissolution of carbonate particles in the sampling vessel 340 Chapter 6 Tools Available Tests in the Reliability Check Report Test for results g
48. 170 Water Type Grid orion delito scccexasecanus casas naire ceau dida 171 ELCANO Doce 172 Common Plot PSatutes contamina lio 184 dl A AMM nn a A Gremuataasesnanpastantanaaenaeaer 186 O ttt a a asco souesia vas a to aseraa eam ealecnonaenendtaas 186 A A O 186 A e saad goa ene eae as lesan seston tan act nae des 186 A A O 186 Symbols DIO UE Eo 188 A II ETE ORE eee re 188 EE a diodos 189 Sealed SvmbOls Size frame at ii 189 Ie SENG dralo Ue ia ici 190 o AAA A rere een ere Te Petrone Se Oe ted ere srt myeC Se AEM OT Von oe Eee nena TT ret 190 CS ONS A A do 191 TAIN TAME ra dos 191 AB OS 191 FEAL OR A AA o PI O A O EE E E N ER 192 Line Properties tab ainia 193 Formada US std 194 A O N TPO Aor We OTE EEEE SRO OER SPER TOR VEE A 194 AE AA A O NE 194 BS WC TIS as dada oa alisios 194 E A O EEE 194 NOMAS oa soii 195 O AAA 195 EN 195 EEES E o lo o it ao 195 RUS AAA isis ntasens 195 Para meter ame aaa 196 Ed ESPIAS ia n aid 196 POS 1 OT PT ALIN ri AEREA AAA RAR AAA AAA 197 Plot CONSUMOS tias 197 pave Show and Identity Plot Dita nada 198 SMOW Same Dala ti cti 198 identify Plot Data eee ile 199 Printings and EXportino Plots iaa 199 FX OG AS Metales to ida iia 200 Copy Porto CAPpDOatd aaa 200 PENN bs 201 Aran ino AGP OLS id io occ 202 Prat Preview WINdOW detail 202 Sclectine a Print Template tiro ici 203 Plot Detalls a s noenenennensensnsessesesseseseesesessessesessssessesessesessesessesessesessesessesere 204 BO
49. 221 228 Axes frame Set the Minimum and Maximum values for the axes AquaChem will select the optimum values however they may not be what you want Select the units for the parameters using the Units combo box Set the Symbol Size This value is the radius of the symbols as they appear on the printed output Depending on your monitor s resolution they may seem different on the screen You may log transform your data using the Log scale check box Fill Style frame Use the E buttons beside Fill Color and Fill Pattern to specify these features Use the Units combo box to select the units for the parameters that require them Type in the symbol size in centimeters in the Symbol Size text box Stiff Diagram tab This plot will display a Stiff diagram of the selected parameters at each sample location Map Plot Options aje ax Ba x Maximum auto megl Fill Color EN Concentration Symbol Size 0 5 cm ME anam al Set Default Apply OF Cancel Cations and Anions list A Stiff diagram plots an equal number of cations and anions Click the F button to add parameters to the Cation and Anion list and the x to delete them Use the Bl and buttons to change the order of the parameters Chapter 4 Plots NOTE You must have an equal number of Cations and Anions which is greater than zero to generate this plot The Maximum Concentration values will represent the uniform maximum value for each parameter The minim
50. 855 0 0712245 soln 4123 99 99 99 6 75 0 0712245 soln 4126 99 99 99 6 75 0 0712245 soln 4127 99 99 99 6 855 0 0712245 soln 4128 99 99 99 5 76 0 0712245 i soln 4143 99 99 99 6 255 0 0712245 _soln 4144 99 99 99 3 25 0 0712245 _soln 4147 99 99 99 7 63 0 0712245 gt gt lt Previous e Click the button located beside the File field and select the desired PHREEQC output source file e From the Format combo box select the PHREEQC Output option e Select which row to start importing data from e Choose to add the imported records as new samples or overwrite existing samples in the database using the appropriate radio button e Click the Next button 61 62 Assign Station amp Map Fields The following dialog will appear on your screen Import Options x PHREEQC Associate samples with station Simulation Station Ej Import Map fields Default comment Pit Simulation 2 2000 years mn Do T o s 1 5019 1 574 1 4379 1 5778 4 2593 4 1056 4 1056 4 2593 3 3538 1 964 2 7641 2 5268 1 6323 3 8224 3 1051 2 727R h de dd dd dd dd de att atta dd at de de o de si Gibbsite si_Gypsun si_K Jarosite 0 9401 0 1529 2 0979 0 8268 26 1311 24 9318 24 9318 26 1311 26 8083 15 1435 33 8716 16 613 31 9964 20 3689 31 9405 2R 1746 Sel
51. Ca and Mg against the major anions Cl SO4 and HCO3 however any other parameters or combination of parameters can be easily selected e g gas composition trace elements etc The parameters can be modified by typing the Internal name of the parameters in the appropriate fields or pressing the button and selecting another parameter from the available list You may also multiply or divide the parameter concentrations by a factor if you need to compare elements which are systematically very different in concentration e g comparing a trace element together with major ions Finally you may also enter parameter operators and functions e g Na K or Na Cl to do this simply enter Na K for example in the parameter field manually and press Apply However multiple parameters e g Na Cl are not accepted Both the Cations and Anions frames also contain a Label field for each parameter This allows customization of the parameter labels on the plot diagram For example the parameter Ca can be edited in the Label field to displayed as Calcium Plot frame Use the El link buttons in this frame to modify the options for the Title Legend Symbol Labels and Format 4 5 13 Probability plot 234 Probability plots involve plotting quantiles of a data against the quantiles of the normal distribution They are particularly useful for spotting irregularities within the data when compared to a specific distributional model
52. Check OW 2 96 Sample Designation O W 2 24 07 1996 Check Unit Attention Value Analysis Value Result Balance C 4 C 4 100 meq l lt 5 0 38 Pass TDS Entered calculated Entered 100 mg l lt 5 7 13 Fail TDS Entered TDS180 calculated Entered 100 mg l lt 5 1 81 Pass TDS Entered Conductivity mg l 55 lt HH lt 75 101 Fail Conductivity sum MEQ Cations mg l 30 lt H lt 110 59 Fail K Na K megq l lt 20 0 Pass Mg Ca Mg meq l lt 40 20 Pass Ca Ca 504 meq l gt 50 48 Fail Na Na Cl meq l gt 50 52 Pass SI Calcite lt 0 2 0 358 Pass This report provides a number of checks which can lend insight as to the reliability of the water sample analysis If the analysis value passes the test then a Pass will be displayed in the Result column if not then a Fail will be displayed Each analysis is explained in the table below 339 Available Tests in the Reliability Check Report Test Attention Comments Value Balance C A C A 100 The solution must be electrically neutral or within 5 sum of cations sum of anions TDS Entered calculated Entered 100 lt 5 Calculated TDS sum ions mg L S102 must be similar to measured dry residue TDS Entered TDS180 calculated lt 5 Calculated TDS sum ions mg L S102 Entered 100 0 5082 bicarbonate Must be similar to TDS Entered Conductivity 0 55 lt x lt 0 75 Conductivity Sum MEQ Cations 90 lt x lt
53. Depth p gt Gradient 0 a a aa Close To enter data in the Station Details window simply double click in the desired field and type in the appropriate information Alternatively data can be imported into your database using the Import feature see the File gt Import section for more details To save new data and or changes to the database for this station press the Save button at the bottom of this window Once you are finished press Close to return to the active list The scroll buttons at the bottom of this window are similar to the Sample Details window these buttons can be used to scroll through the details for other stations in your active list AquaChem Interface Layout Note that in the sample detail section fields with a defined length of greater 100 will appear as a multiline field to make long texts such as comments readable Also the text fields in the sample detail section may contain hyperlinks or file names When double clicking such a field the respective file or link will be opened Useful information to link to a station record may include an image of the station or a geological log 1 5 4 Plots Window 16 AquaChem provides a comprehensive selection of plotting techniques commonly used for aqueous geochemical data analysis and interpretation Each of these plot types can be used to graphically represent information for all samples in the Active Samples List or for selected samples
54. EQUAL East cias dias 382 EXChanee AA SSID LAG aii 384 Gras Phase Assemblage saninin a 386 PACU S OLUUONS senen A T N 389 Using Samples from your AquaChem Database nic 390 Adding Pure W Alek E oc icica 390 Solo Properties 2 as 390 A O TE 391 CONCELLO ll oia 392 SUr aCe ASSE Mn LAGS ias 393 MS OIDO ps o ac 395 RETAMA o ea dia 396 Running PHREEQC Simulation ooccccccccnnnnncnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnnonnnnos 400 O IRCTOEPET CES ai DL D ADDONGICES iia 407 Appendix A Troubleshooting and Frequently Asked Questions 407 Appendix B Configuring an ODBC Connection ecccccccnccccnnnnnnnnnnnnnnnnnnnnnnos 409 Appendix C Trend Analysis Tests siii i 413 Linci Rears Si Oise SP o a 2 e E O 413 RO 413 Mana Kendall Test a o tacon gel adore lei cda af 415 Introduction to AquaChem AquaChem is a software package developed specifically for graphical and numerical analysis and modeling of water quality data It features a fully customizable database of physical and chemical parameters and provides a comprehensive selection of analysis tools calculations and graphs for interpreting water quality data AquaChem s data analysis capabilities cover a wide range of functionalities and calculations including unit conversions charge balances sample comparison and mixing statistical summaries trend analyses and much more AquaChem also comprises a customizable database of water quality standards with up to three diffe
55. File tab or on the Spreadsheet tab 400 Chapter 7 GeoChemical Modeling with PHREEQC References 401 Appelo C A J and Postma D 2005 2nd ed Geochemistry Groundwater and Pollution A A Balkeema Rotterdam 634 p Balderer W Pearson F J jr and Soreau S 1991 Sulphur and Oxygen Isotopes in Sulfate and Sulfide In E J J Pearson W Balderer H H Loosli B E Lehmann A Matter T Peters H Schmassmann amp A Gautschi Eds Applied Isotope Hydrogeology a case Study in northern Switzerland NTB 88 01 Amsterdam Oxford New York Tokyo Elsevier Balderer W Pearson F J Rauert W and Stichler W 1991 Isotopic Composition of Groundwater In F J Pearson W Balderer H H Loosli B E Lehmann A Matter T Peters H Schmassmann amp A Gautschi Eds Applied Isotope Hydrogeology A Case Study In Northern Switzerland Studies in Environmental Science pp 98 115 Drever J I 1982 The Geochemistry of Natural Waters Prentice Hall New Jersey Amsterdam Elsevier 437 p Fournier R O 1981 Application of Water Chemistry to Geothermal Exploration and Reservoir Engineering In L Rybach amp L J P Muffler Eds Geothermal Systems Principles and Case Histories New York Wiley pp 109 143 Giggenbach W F 1988 Geothermal solute equilibria Derivation of Na K Mg Ca geoindicators Geochim Cosmochim Acta 52 pp 2749 2765 Giggenbach W F 1989 The chemical and is
56. If you enter your data manually be sure to first create a minimum of one station so that you have a pre existing station to assign to your samples If the data is imported the station data can be imported the same time as the sample date or separately Before proceeding with the import option you should ensure that your source file containing your water analysis data is properly formatted For your convenience an Excel template is provided with AquaChem which includes the most common Sample and Station parameters This file is called Import_Template XLS and can be found in the root AquaChem installation folder If you wish you may use this file for your data set Simply enter your data then Save the Excel file under a new name and then import your data to an AquaChem database Chapter 2 Getting Started 2 1 1 Importing Data To import sample data into your AquaChem database please follow these steps File gt Import gt Samples Stations from the main menu E El button beside the File field to locate the source file ImportData xls located in the Documents AquaChem directory Open to select the import Format for the source file Samples as Rows or Samples as Columns For this demonstration the Samples as Rows mode will be used You should now see the ImportData xls file name in the File field and a preview of file in the lower half of the dialogue as shown below Import Options E Data Source Fi
57. Interactive 2 12 5 phreegci exe ke 357 358 In the third line under Files and Folders you will see a field where you can specify the location of the PHREEQC executable file If you are using PHREEQC I the file is called phreeqci exe f you are using PHREEQC for Windows the file is called phreeqc exe Please point this to the appropriate folder on your system where the respective installation resides PHREEQC Interactive When you select the PHREEQC Advanced option from the Tools gt Modeling menu this will load the USGS s PHREEQC Interactive Windows Interface provided that this component was successfully installed during your AquaChem installation An example of the PHREEQC I window is shown below PHREEQC Interactive PHRin_tmp OP ES File Edit View Options Window Help lej x Deng SQ m rn Initial conditions 4 A x ij Cu 3 Forward and inverse modeling E Gy lt gt amp A K I M SOLUTION 10 10 gt Input files units mg l E PHRin tmp pH 0 00 El 3 Simulation 1 pe 4 000 9 Simulation 2 temp 14 Li 0 05 Wa 50 E 2 Ca 256 Mey 19 Fe 0 3 Mn 0 238 Cl 46 5 365 Si 15 Alkalinity 463 as Hcos SELECTED OUTPUT file D aquaChem40 PHRSe lout tmp Simulation false atate falze solution true distance false time false F Input My Encore aming qo tene a NUM og You may select individual or multiple samples in your active samples list Any sample s which is
58. N Electroneutrality from the combo box beside Function Se OK Notice the color of the cells in the Edit dialogue grey cells indicate that these cells contain Function Calculated Values Finally you will add a Ratio to Cell B18 showing a parameter ratio of Na Cl Type ratio e Span next fo cells Alignment Right justify NA f cL Unit mas Format ito p OF Cancel ee Cell B18 Select Ratio from the combo box beside cell Type Na for the first parameter Cl for the second right parameter E mg l for the units Chapter 5 Reports OK Notice the color of the cells in the Edit dialogue blue cells indicate that this cell contains a Parameter Ratio Save in the lower right corner of the report designer dialogue to save all changes to this report Once you have designed the report click on the Preview tab to see a page preview Edit Tab Preview Tab Report Designer xj Report Designer Reports Edit Preview y tm al 3 SAMPLEID SAMPLE_DAT LOCATION General Report gt 5 _ A ee SAMPLEID CO A ESE ee fT Location LOCATION m o A a O ea e a e 9 9999 9999 mg l mg l CAl mg Cl CL mg MG ma l SO4 SO04 mg l NAfma l HCO3 HCO3 ma l mo 9999 s04 9999 9 9999 HCO ss A A IN EN 9 999 9 999 O 9 999 A S aa Sum Anions Sum Cations lon Balance This concludes the steps required to design a rep
59. O w 4 98 1 29 OW 4 98 2 30 O w 4 98 3 Selection Ca CO3 S04 Ca Na S04 ClHCO3 Ca Na 504 Cl Ca Na 504 CI HCO3 Ca Na SO4 Cl HCO3 Ca Na S04 ClHCO3 Na SO4 Cl HCO3 Ca SO4 HCO3 Ca HCO3 504 Ca 504 HCO3 Ca HCO3 504 Ca HCO3 504 Ca HCO3 504 Ca HCO3 504 Na Cl Na Ca Cl SO4 Na Ca Cl SO4 Na Ca Cl SO4 Na Ca Cl SO4 Na Ca Cl SO4 Na Ca Cl SO4 Ca SO4 Ca SO4 Ca SO4 Ca SO4 Ca SO4 Ca SO4 Ca SO4 Ca SO4 Na Mg Ca 41 8 15 1992 Miw 1 6 1 1993 Miw 1 6 15 1994 M W 1 7730 1 995 Miw 1 6 15 1997 Miw 1 8 1 1998 Miw 1 8 8 1992 Miw 3 6 8 1993 Miw 3 6 15 1994 MWw 3 7 25 1995 MWw 3 8 2 1996 Miw 3 6 6 1997 Miw 3 7 30 1998 Miw 3 8 1 1992 OW 2 6 5 1993 OW 2 6 12 1994 OW 2 742141995 OW 2 7 24 1996 OW 2 6 1 1997 OW 2 7 24 1998 OW 2 7 15 1992 OW 4 5 25 1993 O w 4 5 23 1994 Ow 4 6 12 1995 Ow 4 7 25 1996 O w 4 5 15 1997 O w 4 711211998 OW 4 711211998 OW 4 711211998 OW 4 Si Station Details Station MW 1 Parameter a ef C C COH O l Station ID i Station Name Location Sample Station Parameter Value Sample ID Sampling Date 7 28 1996 Analysis Date Sample is representative for this site Measured Calculated Modeled Parameter Group E all gt y MM Exceeds MCL Parameter Measured Hardness Flow Rate Temperature BER a al al al The following section summarizes the features of each of the main AquaChem windows 1 5 1 Active Samples Stations Window AquaCh
60. OO 25 x AquaChem allows you to decide how to deal with censored data The Censored Data combo box allows you to select the method used to manage non detects The options are Auto Ignore Multiply Constant Trimmed Winsorize Depending on the method chosen you may have to enter additional data e g if you chose Multiply you will have to enter the Factor to multiply by Choosing Auto will subject the censored data to the method specified in the Preferences for more details see Non detects on page 93 in Chapter 3 The following is a description of each Statistical Analysis available for this report MIN minimum lowest recorded value for the parameter MAX maximum highest recorded value for the parameter RAN range maximum minus minimum IQR interquartile range Q75 minus Q25 MEAN Arithmetic mean average value for the parameter STD Standard Deviation square root of the variance 1 2 SZNS 274 Chapter 5 Reports Statistics QUANT non parametric quantile The Quantile is a data value that is greater than or equal to a given fraction of the data values If x is the p quantile then at least the fraction p of the value set lie at or below x at least 1 p of the value lie at or above x For the non parametric quantile calculation no assumption is made for the underlying data set The data is ranked from the lowest to the highest value The quantile p is then calculated depending as follows if number of poin
61. PHREEQC simulations as such there will be no values for Modeled Parameters when you enter or import data into your database There are two ways in which you can copy PHREEQC results into the Modeled tab 1 Click the FHREEQC button at the bottom of the window and PHREEOC will calculate the Saturation Indices for the available Modeled Parameters in the database This will be done only for the current sample 2 Select multiple samples in the Active Samples list and use the menu option Tools gt Modeling gt Calculate Sat Indices and Activities AquaChem Interface Layout The scroll buttons at the bottom of the Sample Details Window can be used to scroll through the Sample Details for other samples The order of these buttons from left to right 1s as follows First sample loads the sample details for the first sample in your active list Previous sample loads the sample details for the previous sample in your active list Next sample loads the sample details for the next sample in your active list Last sample loads the sample details for the last sample in your active list The first field in the Sample Details window is the Station ID As mentioned earlier every sample must have a station assigned to 1t To assign a station to a Station List sample click once in this field then click L i T A TE ts E EE the E button which will appear near the sella CU Bice ere ee right side of this field Alternatively you
62. Parts of Ca and Mg in excess of HCO Carbonate Temporary Hardness Parts of Ca and Mg which are balanced by HCO and thus can precipitate as CaCO3 Residual Sodium Carbonate RSC The RSC has the following equation RSC CO HCO Ca Mg It is similar to the SAR in that it expresses the sodium content in relation with Mg and Ca This value may appear in some water quality reports although it is not frequently used If the RSC lt 1 25 the water is considered safe If the RSC gt Chapter 3 AquaChem Menu Commands 2 5 the water is not appropriate for irrigation Langelier Saturation Index LSI The Langelier index 1s a popular way of expressing the equilibrium state of a solution in respect to calcite e Index between 0 5 and 0 5 the water is balanced e Index lt 0 5 the water is Corrosive e Index gt 0 5 the water is scale forming LSI pH pHs where pH is the measured pH and pHs is the pH where the water sample would be in equilibrium The pHs is estimated from temperature alkalinity hardness and total dissolved values pHs 9 3 a b c d a log TDS 1 10 b 13 12 log temp 273 15 34 55 c logl0 Ca as CaCO3 0 4 d log Alkalinity Note that the LSI is only an approximation of the real saturation state Whenever possible you should use the PHREEQC modeled saturation index of calcite or dolomite in your studies Ryznar Stability Index RSD The Ryznar stability in
63. Redox couple gives an individual Eh value which in cases of equilibrium conditions should be reasonable This menu item launches PHREEQC to search for available redox couples and to calculate ph and Eh values for each couple Alk gt HCO3 CO3 Alkalinity is the measure of the total acid neutralizing capacity of the water Since most of the alkalinity in a natural groundwater is due to inorganic carbon species it can be used to determine bicarbonate and carbonate concentrations This utility allows to Chapter 3 AquaChem Menu Commands calculate the bicarbonate and carbonate concentration based on the total alkalinity and pH of a selected sample For a given alkalinity the bicarbonate carbonate ratio increases with higher pH values and decreases under low pH conditions When this option is selected the following warning message will appear AquaChem i E xj A ANHCOS and C03 values of selected samples will be overwritten by modelled results Do vou want to continue Click Yes to calculate the HCO3 and CO3 modelled values for the selected sample Any existing HCO3 and CO3 values in the selected sample will be overwritten with the modeled results Equilibrate with Minerals This calculator allows to equilibrate a solution with one or several minerals and calculates the amount of mineral that is necessary to reach equilibrium This equilibration can be combined with a partial evaporation of the sample to simulation the evaporation
64. Set Default Apply OF Cancel 216 Chapter 4 Plots The Giggenbach Triangle K Mg Na Triangle representation allows you to verify the extent to which water rock equilibrium has been attained The triangle is comprised of three zones e Immature waters at the base e Partially equilibrated waters in the middle and e Fully equilibrated waters along the curve Depending on where the composition of a given sample lies within this triangle you can estimate the extent of rock water equilibrium For mature waters falling near the upper curve you can estimate the temperature as well Giggenbach Triangle frame Enter the division factors for Na and K in the text fields provided The default values for the plot are Na 1000 and K 100 Use the Labeled Ticks check box to show hide the tick values Click the A button to modify font for the tick values and parameter labels Plot frame Click the E button beside Title Symbols Legend and Labels to access their respective options dialogues The Legend and Labels features must be activated checked before the options dialogues can be loaded Use the Show Grid check box to show hide the plot grid lines For more details on the Giggenbach Triangle please refer to the following article Giggenbach W F 1988 Geothermal solute equilibria Derivation of Na K Mg Ca geoindicators Geochim Cosmochim Acta 52 pp 2749 2765 4 5 7 Histogram Plot Details Two of the oldes
65. The Statistics tab allows you to select the summary statistics that will be performed on the data for the parameters you selected in the previous tab Max MIN Min MEAN Mean QUANT Perc 10 QUANT Perc 90 MEX Number of Exceedences Number of Mondetects Bl x For this example leave the statistics that are selected by default however if you wish to add more statistics you can do so in the same manner as adding parameters Selecting certain statistics will require you to enter additional information For example when selecting the Quantile statistic QUANT you will need to enter the percentage of the quantile When you are finished move on to the Options tab Options tab This tab allows you to select the output orientation parameters as rows statistics as columns or parameters as columns statistics as rows as well as providing you with the option to Break by symbol If this option is selected the summary report will be generated for every group of samples that bear the same symbol 1 e every station in this example Chapter 2 Getting Started Statistics MT 3 Standard v For this example check the box beside Break by symbol and move on to the Data tab This will create separate statistics for all samples assigned to the same symbol Data tab The Data tab provides a preview of the data that will be used for the summary statistics report ESATI Standard
66. To accept this calculated pH value Save Otherwise Close to return to the main window 6 4 3 Calculate Eh In some cases it may be very difficult to obtain meaningful Eh values by direct measurements Several authors have recommended to calculate the Eh by means of the Modeling 353 redox speciation with the Nernst Equation Each Redox couple e g Fe2 Fe3 Mn2 Mn3 gives an individual Eh value which in cases of equilibrium conditions should be reasonable The Calculate Eh menu item launches PHREEQC to search the selected sample for available redox couples and to calculate pe and Eh values for each couple A sample of the dialog is shown below Calculate Eh Sample Measured Eh m Calculate the Eh based on the following redox couple Redox couple pe Ekimi Fe 2 Fe 3 5 3861 308 O 2J4010 14 3693 The calculated Eh value may be compared to your measured Eh value In order to use this modeling utility you must have data entered for a minimum of 1 redox couple ex Fe2 Fe3 in the sample details window Measured parameters tab 6 4 4 Equilibrate with Minerals This option allows you to evaporate a solution while staying in equilibrium with one or several minerals For additional information on this option please see Modeling on page 347 and Equilibrate with Minerals on page 133 When this option 1s selected the following dialog will load Equilibrate with Minerals xj Sam
67. accept these changes 3 11 2 Parameter Groups The second tab in the Database dialogue is the Parameter Groups tab as shown below Ej Database mi x Thermometers Calculations Parameter Groups Anions Parameters in Group 148 Chapter 3 AquaChem Menu Commands The Parameter Groups options allow you to sort measured numerical parameters into groups providing a quick and easy view of specific sample data accessible in the Sample Details window For your convenience AquaChem comes with the following pre defined parameter groups Show analyzed values only hides all parameters for which there are no assigned measurement values Anions e g Cl F SO etc Cations e g Ca Nat K Mg etc Gas O CO no etc Isotopes 80 2H ja etc Organic Chemicals BTEX Vinyl Chloride etc Overview pH TDS Cond Major ions By selecting a parameter group from the combo box you can view which parameters belong in a selected group one parameter may belong to multiple parameter groups To add remove parameters from a parameter group simply select the parameter from either the full list on the left side or the group list on the right side and press the or a button to move the parameters accordingly You may also create new parameter groups and add any combination of measured parameters to this new group This is explained below Creating New Parameter Groups To create a new parameter gr
68. all measured parameters in both samples For this you need to select the two samples to be compared If these samples are properly marked as duplicates using the same Duplicate_ID value then the second duplicate is detected automatically after selecting the first sample Mode Multiple samples one parameter compares all available duplicates within the active samples in respect to the specified parameter NOTE In this version you can only compare 2 samples with the same Duplicate_ID If you have more than two samples with the same Duplicate_ID the Multiple samples one parameter report will compare those samples in pairs but will not cross compare For both types of comparison the measured results the mean the difference and the normalized difference percentage are reported Chapter 6 Tools 6 2 3 Find Duplicates The Find Duplicates utility allows you to find and remove duplicate samples or stations Find Duplicates xj Options Search for duplicates is based on the following Parameters _ SamplelD Match all Parameters Sample Date Analysis_Date Project zi zt Find Remove Duplicates Samples having Duplicates Ys 6 15 1994 Ss 10 6 15 1994 7 12 1998 Delete 7 12 1998 xI 7 12 1998 7 12 1998 Simply choose a parameter from the list of available parameters by placing a check mark in the appropriate box only Sample Description and Station Description
69. are selected will be used as initial solution s when you load the PHREEQC I program You may then use the full features that PHREEQC I has to offer Once a PHREEQC I simulation is completed you must manually insert the results back into AquaChem by copy and paste or by manually typing in the values NOTE Before using PHREEQC I you must ensure that you have defined the location of the PHREEQCLI exe executable This can be done in the Preferences gt PHREEQC dialogue available in the File menu If you did not install PHREEQC during your AquaChem installation you may install this using the installation files located in the Chapter 6 Tools PHREEQC folder of your AquaChem CD ROM The installation file is named Phreeqc 2 12 1 669 exe For more details on PHREEQC I please refer to the user s manual manual pdf which can be found in the Doc folder in your PHREEQC I installation directory Or you may access the PHREEQC I On Line help from within PHREEQC I in the Help menu PHREEQC for Windows PHREEQC for Windows is a 32 bit Windows version of the geochemical model PHREEQC PHREEQC for Windows contains the full functionality of PHREEQC v 2 The input files for the program are backward compatible with the normal version of PHREEQC This means that you can use any file created with the normal version in PHREEQC for Windows However some options that are available in PHREEQC for Windows are not available in the standard versio
70. as representative in the Sample Details window This might be useful when comparing samples for different sites and you only want to see a few representative samples per site on plots reports etc You can assign a representative sample for each site when entering the data in the Sample Details window using Sample gt Representative gt On or checking the Sample is representative of this site check box in Sample Details window If you use the Select Representative Samples Only option only the samples which are representative of each site and which satisfy the search criterion are returned Below are a few examples of the Search Criterion and Search Results Date gt 01 01 1960 Returns all records sampled after January Ist 1960 Location Baden Returns all records with location Baden Location LIKE Baden Returns all records with location containing the substring Baden e g Baden Badenweiler Badentown etc Na Cl gt 1 Returns all records with excess Na with respect to Cl choose units of mmol L when using on ratios NOTE The Find selection is context sensitive 1f the Samples tab is active in the main list the find will allow you to build and run a Find operation on samples 1f the Stations tab is active the find will be applied to stations NOTE AquaChem allows you to save simple or complex queries for easy recall in the future using the Save button Saved queries can be retrieved either within the find screen select f
71. associated risks of scaling or corrosion have been suggested and AquaChem follows the ranges outlined below in table 1 and 2 Ranges and comments associated with the ranges may be changed in the File gt Database gt Ranges section Chapter 6 Tools Table 1 Ryznar stability index Table 2 Langelier Saturation Index Serious corrosion CaCO3 dissolution 0 5 2 Slightly corrosive but non scale forming 0 5 0 5 Balanced but pitting corrosion possible Slightly scale forming and corrosive Scale forming but non corrosive LSI and RSI are empirical methods based on a limited number of parameters and taking in account the precipitation of calcite only They are useful in that they can be easily calculated and interpreted by means of tables such as table 1 and 2 and cover the most common scaling thread calcite However we suggest using the scaling and corrosion calculator only for a preliminary overview and base corrosion and scaling predictions on a PHREEQC simulation PHREEQC will provide more reliable results in that it is based on a thermodynamic dataset and includes more corrosion scaling relevant minerals and parameters such as Eh Mn Fe iron hydroxides etc Calculators and Converters 337 If you want to calculate the corrosion and scaling indexes of a sample in the database select the sample first then select Tools gt Calculators gt Corrosion and Scaling menu command The calculator will display as shown and will be initi
72. collected Outliers may result from transcription errors data coding errors or measurement system problems such as instrument breakdown However outliers may also represent true extreme values of a distribution for instance hot spots and indicate more variability in the population than expected Not removing true outliers and removing false outliers both lead to a distortion of estimates of population parameters Office of Environmental Information U S Environmental Protection Agency 2000 Selecting this option from the Statistics sub menu launches the following dialogue Statistics 291 all Test for Normality Ioj x paenecsescnsesescnsessscnsescscnsesesensssscncescscnsnses New Configuration y Show Raw data y x 100000000000 000000000000000 The workflow for performing batch outlier tests is similar to that of performing trend analysis test Start by specifying the stations and which parameters to include in the outlier tests This process is described on Stations amp Parameters on page 282 Exploring the Data Before you run the actual with potentially hundreds of stations and parameters you should first explore the dataset and check whether there are stations or parameters which should be excluded from the analysis due to insufficient data Use the Show combo box to display various information in the adjacent display area about the selected station and parameter 292 Chapter 5 Reports
73. comment field to result_comment Follow the steps below to link your HGA database to the AquaChem interface 1 Launch AquaChem 2 Create a new empty AquaChem database Please see New on page 47 for more information on creating a new empty database It is important that a new AquaChem database is created as once the tables are linked the AquaChem tables are deleted and data may be lost 3 From the main menu select File Remote Database Link to Remote Data base The following dialog will display File Menu 75 76 xl Step 1 ODBC Configuration ODBC Data Source Server WHLAR FeO REP YC HI Database HGA Database DE Version la Description key not found Select the ODBC configuration that will be used to link tables from the remote database If no ODBC configuration exists at this point close 4quaChem and create the ODBC configuration using the Control Paneladministrative tools console Previas Next gt Close From the ODBC Data Source combobox select the ODBC configuration that will be used to link tables from the remote database If your HGA database does not appear in the combobox review the ODBC connection settings to ensure it is set up correctly Once the database is selected its corresponding server information will be shown in the Server and Database field 4 Click the Next button to begin the automated linking process The following warning message will show AquaChem T
74. criterion expressed as dissolved fraction in the water column Hardness Dependent Standards 267 268 Hardness Dependent Formula This options allows you to express the freshwater criterion for the metal as a function of hardness mg L in the water column The hardness level may be specified in the main Fresh Water Standards dialog in the Standards tab shown below Ai Fresh Water Standards standard EPA Freshwater Standards Exceedancez Function Hardness mg L CaCO3 j 00 ental Quality Guic When the Hardness Dependent Formula option is selected the following options will display CMC exp m4 Infhardness b4 CF CMC a Infhardness b m 1 0166 a 1 136672 b 3 924 b foo41838 CCC exp mC In hardness bC CF CCC e Infhardness d mC 0 7409 c 1101672 bE 4 719 d oons Cap if hardness gt max Cap if hardness lt min The criteria values for CMC and CCC are calculated using the following formulas CMC exp mA In hardness bA CCC exp mC In hardness bC Where mA bA mC and bC are empirical coefficients for the metal To express the metal criterion as dissolved fraction in the water column a conversion factor is applied to the above formulas The following formulas are used to define the conversion factor as a function of hardness CF CMC a In hardness b CF CCC c In hardness d To view a table of parameters used for calculating freshwater disso
75. file This file can be a TXT CSV or XLS file e Select the Type of data to export The default is Single Station Parameter however you may choose Multiple Stations Concentrations as well See below for a more extensive description of the second option e Select the Start Date Chapter 3 AquaChem Menu Commands File Menu e Select the Target Time Unit Select the Station to export e Select the parameter to export Click Export to export the file Each line in the generated file will have a time measurement and an observed concentration for a single parameter The start date is used to calculate the time for the first observation NOTE The Export button will become active only after the necessary options have been specified e If you choose Multiple Stations Concentrations format then the dialogue shown below will appear Export to Yisual Modflow To File Type Start Date Target Time Unit days Stations Depth versus Export Close e Select the Start Date e Select the Target Time Unit e Select the stations you wish to export by checking the boxes beside them e Select the parameters you wish to export by checking the boxes beside them This format is only practical if a Depth parameter value is available in your database After selecting all desired information the observation name is concatenated with the station code and depth in the resulting destination file Once you have specified the ne
76. for designing print templates for plots and reports e Reports loads pre defined data analysis reports or user designed reports The Report Designer available under the Reports contains options for designing data reports e Tools loads several tools for data analysis and interpretation Modeling gt PHREEQC available under the Tools loads the interface for the PHREEQC modeling utility and provides direct links to the graphical user interfaces for PHREEQC I and PHREEQC for Windows AquaChem follows most standard Windows interface conventions Each window can be minimized to the bottom of the Parent window and re opened as needed Likewise window sizes can be adjusted by dragging and releasing the corners of the window frame Windows can be arranged as shown below for example on the Parent window using the Windows gt Tile Horizontal or Tile Vertical command which are available from the main menu AquaChem Interface Layout b C Program Files AquaChem51 Demo aqc File Edit View Filter Stations Plots Reports Tools Window Help Lelei aL A A Zli 1 bd Sample List 30 Active Samples gt Stations Samples Filter 1 Miw 1 92 2 Miw 1 93 3 Miw 1 94 4 Mw 1 95 6 M w 1 97 7 Miw 1 98 8 Miw 3 92 9 Miw 3 93 10 Miw 3 94 11 Mw 3 95 12 MW 3 96 13 Mw 3 97 14 MW 3 98 15 Ow 2 92 16 Ow 2 93 17 OW 2 94 18 Ow 2 95 19 Ow 2 96 20 OW 2 97 21 OW 2 98 22 OW 4 92 23 OW 4 93 24 O w 4 94 25 OW 4 95 26 OW 4 96 27 O w 4 97 28
77. have quick access to the three stations you are currently working with The Identify Samples option is used to highlight the samples in the active list that are associated with the selected symbol Creating New Symbols Follow the instructions below to create a new symbol Define Symbol or Line Auto Select All Unselect All 8j 6 5 al x Show only symbols present in the recordlist Identify Samples Symbol Connecting Line Color Ej Size fho Symbol Preview Apply Close e Select a Symbol Group from the combo box at the top of this dialogue e Press the 5 button and a new field will be added to the list of symbols e Enter a name for the new symbol e Then press the lt Enter gt key on your keyboard to accept the new name e Define the symbol properties in the bottom section of this dialogue e Choose a symbol character from the list of available symbols e Choose a Color for the new symbol To access the color options press the E button beside the color field and select a color from the Color palette e Choose a Size for the symbol A list of font sizes can be accessed by clicking the button from the combo box e Press Apply to create the symbol e Press Close and return to your sample list Chapter 3 AquaChem Menu Commands Now use the Samples gt Assign Symbol option to assign this symbol to the desired samples If done successfully the active samples window will di
78. iO aia aiii darias 126 PP A N 126 is A denn earn tans nnn caacuesycteseiauesouielas aide sdemad annette ies 126 Amo A A O 127 MS o A inate auton 127 IGS TC SUS 10d A Aia 127 Tests tor MOMMA ig A ol eases 127 Sample Ma eE 127 GeoThermometers seseessssrsresesesserarssesosssrarasesasosrasssesasssrarasasosssrasssesossaraseseseseararenes 127 ISOlOPES ratas 127 Report DESEE ui Ai 127 TOOR MEL aio 128 AAO Sa casas arecceuinsrte E E A EE 128 Aquache ni FUNCOM ic 128 Decay Calculator asada 128 Find Vis me MI ee eu ias 128 Formula We1ent Calculator aaa 129 volume Concentration CONVERSA ad 129 Special CONVE daa 129 SPECIES CONCA A a a a a a a 129 Win al Cl Ati lt td din 129 Calla TAC eS o DD 129 COmosion and CAMS odas 129 OOK Sei SOUCY cee O O A 129 TS EA E cst EN EENE ENA 129 Reliability Check aa A A aaa 129 Compare Duplicar tio ina 130 Find Duplicate ant ia a 130 Hie hl Sit Non detects ana A aataets 130 Hichlieht outliers sorarsan oan oad encase Geese Shee vaca oe EA 131 French Duplicate A aba 131 LOOK UP Pa Dies uta in 131 Desta dat NES str AS ASS 131 PHRE EOC Biases loe ioda d 131 Periodic Table pi io io a 131 WatersStandard Sian ha an DERE 131 ET e ooo e O DO T 131 Orsamo Compounds sil iiods 131 PRESEA MA eS decides 132 Modeling ui 132 Calculate Saturation Indices and Act Vities aussi ia 132 Calculate PE paniers i a a a a a a a dcodas 132 Calculate PAra olaa 132 RA O 132 Equilibrate wito Minerals aiii
79. iii lali somagnenoneematiabanstses 133 PHREE OC Basie until ide 133 PHREEBOC Advanced ridad 133 Generate PHTI INP is 134 Window MEDU usada iaauaods 134 TS VE AS O ld 134 A A a a 134 Cascade ss Oi id 134 ATAN AS eso das 134 ES e o O Don ae saten eae 134 COmMent oil de 134 Po a e o tat aes 134 The AquaChentDataDase eran rosita c di 136 RAM a oc arr 138 Station Description Parame toS ia 138 Sample Description Raramcters sia ibid 139 Measured Parame CrS tronos TOTEN 139 o E E r E weebel 139 Mode dar rrena Aa S E O A 139 Parmer Detil eiar E A EE er ageeanatesatueaneas 140 Addmne Crealine New Parameters soriana e Eea ENES ATEO 144 Deine Paramotor nr A A EEE ER 146 Exportino Paramotor 146 Update Parametros a a os ind 147 Mandatory Rartameiers ista iii elei iros dado lodo tada 147 Parameter GrOups aniones AE 148 Creatine New Par aime ter Groups oda cUINES 149 Chemicals Master Lable pcs ion 151 Importing Parameters cenre a a inicios 151 o E tadastamtantussanatesdndenesouct 154 Look p Tables ati A i 155 Water Quai Standard Std daa en 157 Creating New Water Quality Standards os 160 RATES A E aaenein ences oem dutiagametraeasannaainaia 165 Che ale a New Ranes e to a actas diia 166 data a 1018 10 10 oa q teste ROO REO PA harsta etal NS Acre at cane ee heuseatehar ica cen 167 Creatine a New Geothermometer srta dais 169 Calculations os 169 TSOLOPES aa ia das 170 Geothermal Gradient aie nn me mR eo ROP mTOR ee en eee no nen
80. import If more than one parameter was mapped to lt create gt AquaChem will present a new dialogue for each parameter which was marked with the lt Create gt flag Once the last parameter was created the dialogue will close and you will move to the next step of the Import routine Chapter 3 AquaChem Menu Commands If the data does not appear to be correct press the lt Previous button to return to the previous step Step 3 Unmapped Fields The next dialogue contains a list of the AquaChem parameters which were not matched up to parameters in the source file 1e Unmapped Fields Import Options Unmapped Fields Save Previous i This dialogue allows you to enter constant values For example if all of the imported samples belong to the same project or to the same location but this information is not included in the data you may fill the respective fields automatically with the specified value during this step of the import For example you may read the data from a file called MW 1 x1s indicating that all samples were taken from well MW 1 In this case you would enter MW 1 as a constant value for location To skip this step leave these fields blank To proceed to the last step in the import routine press the Next gt button To return to the previous step press the lt Previous button Upon proceeding you will then see the following prompt File Menu 59 60 This opti
81. information may be saved to in text or Excel format Chapter 3 AquaChem Menu Commands Update Parameters The central Aquachem mdb database holds a master table including hundreds of organic and inorganic chemicals This 1s the list you may choose from when adding new parameters to the database If a parameter has been created manually and the entry misses the formula or formula weight you may use the Update button to copy the missing information from the chemicals master table to your database parameter Note that for this the CAS registry number must be filled since 1t is internally used for matching parameters Also 1f the parameter does not exist in the Master chemical table the update process will not return any results Mandatory Parameters AquaChem has several parameters which are required for EVERY database and therefore cannot be deleted from the database These parameters are needed by various plots reports and calculations Mandatory parameters are highlighted in yellow and when selected the Delete button becomes disabled The following is a list of mandatory parameters for an AquaChem database Mandatory Sample Description Parameters e Sample_Date e SampleID e WaterType Mandatory Station Description Parameters e StationID e X e Y The AquaChem Database 147 Mandatory Measured Parameters HCO3 SAMPLE_DEPTH Once you have made changes to the Parameters in your database structure press Save to
82. isosurfaces and cross sectional views of the data V1 Groundwater Instrumentation Diver NETZ Diver NETZ is an all inclusive groundwater monitoring network system that integrates high quality field instrumentation with the industries latest communications and data management technologies All of the Diver NETZ components are designed to optimize your project workflow from collecting and recording groundwater data in the field to project delivery in the office Mark of Schlumberger vil Vill Table of Contents 1 Introduction to AQUaCheM scccccsssscccssscccsssscccssssccecsscccesees L instalo AGUAC CNY susi 3 A O eeu ancien selon ayo 3 Stata toca 3 Sand Alone Install AAA 3 PERE EOC TTM oca 4 PHREEOC for Windows Installations admi dias 4 Unmstallino Aquila dica 5 On Eme He Puan a 5 UALS quico 6 OpemastOld Project Ses ara naaa 6 Agua hem Interface Dayout nata ada 8 Active Samples Stations Window ccccccssssssssseecccccceeeesseeceeccccessaeeesseeeceeeeesaeeesses 10 Sample Details WiandOwW a a 12 Station Details WINdOW ida 15 PIOS NM o a e o ah oes 16 able VIS Wa os 17 REDONS VV INOW np iets cease neat ted eta E Moriah dete 17 e AA T 17 PHREEOC INEN ACE susi eii 18 AQUaC hem Toobi OA 18 Zo GENA Salta anillas 2 creating a Ney Database unio te 21 lapona Dita a 25 ASS Mne SVIMDOIS sarraa A A a Zi A A 33 Plot OPIO eein E N eet rete ere eee 34 Pinning PlotSardana nerds 35 Exportinmo
83. l 0 09 Acrylamide 79 061 ma l 0 0005 a x Import water quality standards from file The options in this dialogue allow you to view and modify water quality standard levels and create new sets of standards These standards are used in the data analysis reports table views and individual sample details Measured parameters which exceed these pre defined levels are highlighted in predefined colors depending upon the specified preferences This allows you to quickly identify sample exceedances and water samples which may be harmful to humans and the environment To view the available standards simply choose a standard from the combo box beside the Water Quality Standard field To view a guidline level for the selected guideline simply choose a level from the combo box beside the Level field Standards can be modified by simply editing the existing values beside each parameter in the grid or importing a complete set of standards from a file txt or xls For each parameter in the database you may define up to three guideline levels To view the properties of a Water Quality Standard press the button beside the Standard name at the top of this dialogue You should then see the following dialogue 158 Chapter 3 AquaChem Menu Commands Water Quality Standards xi Mame USEPA Primary DW s Reference UAL hitt o www epa gov safewater mel html Year Approved 2006 Levels P Maximum Contaminant Le
84. left and right are set to Auto the line will span the entire plot Common Plot Features 193 4 1 5 Format dialogue 194 This dialogue is only available in plots on X Y style plots with linear axes Mininnuirr ooo Masiniurn Bo Labeled Ticks eo al Label Angle lo y Minor Ticks Format o Title Na rng Al Log Scale E Apply OF Cancel Axis This combo box allows you to switch between the available axes Minimum Maximum Allows you to customize the minimum and maximum axes values AquaChem will determine a default minimum maximum value based on all of the data plotted on the graph If you enter a new value and you wish to return to automatic calculation enter A in this field Labelled Ticks Defines the interval value of the labelled ticks for the corresponding axis AquaChem will determine a default value for the labelled ticks such that the plot will have 5 labelled ticks on the corresponding axis If you enter a new value and you wish to return to automatic calculation enter a value of A in this field Label Angle Allows you to specify the angle to the axis at which the labels appear Tilted tick labels are recommended for long labels which run the risk of overlapping on smaller plots Chapter 4 Plots Minor Ticks Defines the number of minor ticks between each of the labelled ticks The default value is 1 Only integer values are accepted Format Sets the numeric format for the labels o
85. loaded Save Selection NE i Summary New Standard x OK Close Type in a new name or select an already existing name if you wish to update the settings This dialogue also allows you to delete the settings that are no longer needed Simply select the name of the settings you wish to delete and click the x button Click OK to save the settings Chapter 5 Reports Click OK to generate the report An example of a finished report if displayed below la Statistics 199 4276 90 37931 1 77931 20 04827 411 5103 120 5621 232 4064 11 84404 6 3373 Sum of Cations mmol l 15 86583 4 2754 9 79027 7 28776 14 81044 Print Save Close You may print this report or save itin XLS TXT or CSV format 5 7 2 Correlation Matrix Statistics The Correlation Matrix Report shows a simple correlation matrix of the parameters for the samples in your database This allows you to quickly determine the similarities or differences between your samples When you select Reports from the main menu and then Statistics gt Correlation Matrix the following dialogue will appear The Correlation Matrix Report requires you to specify parameters which will be used in the correlation analysis To add new parameters press the button and select a parameter from the available list You can also include parameter ratios sums or differences e g Na Cl Ca Mg Cl SO4 in the Parameters field simply type these
86. lt bp 0 5 lt 10 5 e If you choose to Ignore non detects with graphics or calculations they will be treated as null entries e If you choose Don t ignore non detect results you may specify by which factors lt gt these values are multiplied for the use in plots or calculations For example if 2 0 and 0 5 are specified a value of gt 10 will be taken as 20 and a value of lt 10 will be taken as 5 3 1 12 Database The File gt Database command loads the AquaChem database options for your current database This option 1s only available when the active list is the current window For details on the Database options dialogue please refer to The AquaChem Database section at the end of this chapter 3 1 13 Exit The Exit command will exit AquaChem Ensure that all changes are saved to your database before exiting the program 3 2 Edit Menu 94 The Edit menu provides access to commonly used Windows tools such as Cut Copy and Paste The Cut Copy and Paste commands are not available when the active list window 1s the active window these options are only available when you are viewing or editing data for a sample or a station Chapter 3 AquaChem Menu Commands 3 2 1 Cut Cuts selected data from the field and places it on the Windows Clipboard 3 2 2 Copy Copies the selected data or plot to the Windows Clipboard 3 2 3 Paste Pastes data from the Windows clipboard into the selected field In order to paste n
87. may indicate the full filename including the path or only the filename In latter case this file must be reside in the documents root folder This is convenient 1f the documents have to be moved to a different location Since all reference files reside in the root folder only the document_root parameter has to be changed to indicate the new location If the files are specified including the full file path then all records referencing the moved files must be updated Chapter 3 AquaChem Menu Commands Water Quality Standards frame In this frame you can specify the set of Water Quality Standards to be used for the current database in AquaChem Multiple standards and levels can be set to active allowing you to check values against a mix of levels e g ODWS and PWQO or USEPA and WHO Values exceeding the respective water quality standards will be highlighted using a color code when displaying the data You may change the color that should be associated with every level of exceedence by double clicking on the color for respective level The data for each Water Quality Standard is specified in the Database dialogue which can be accessed through File gt Database gt Water Quality Standards There you may edit existing values for the standards for each parameter You can also create your own set of Water Quality Standards and import or manually enter values for these new standards Viewing Guidelines Guideline exceedences can be viewed in
88. mg L 302 17 0 0 01 0 E WHO MCL Chlorate mg L 7790 93 4 0 7 0 E WHO MCL Chlordane mg L 57 74 9 0 0002 0 C WHO MCL Chlorine ma L 7782 50 5 5 0 C WHO MCL Chlorite mg L 7758 19 2 0 7 0 E WHO MCL Chloroform ma L 67 66 3 0 2 0 C WHO MCL Chlorotoluron mg L 15545 48 9 0 03 0 C WHO MCL Chlorpyrifos mg L 2921 88 2 0 03 0 C WHO MCL Chromium mg L 7440 47 3 0 05 0 50 of 4 b 6 3 5 Time Series 346 This table contains all imported time series data Use the combo box at the top to select the desired time series to show in the table below You may add and delete records from the table using the H Add and x Delete button located in the bottom left corner of the dialog Chapter 6 Tools 6 3 6 Links This table contains links to several commonly used websites such as IUPAC Homepage and the PHREEQC Homepage When double clicking the URL field the respective web address will be opened in your browser or in case where this field contains a file name the file is opened with its respective application E g MS Excel or MS Word This table is therefore well suited to created your list of favorites within AquaChem in order to access quickly often used resources on the internet your local network or you local machine 6 3 7 Organic Compounds This table includes details on organic compounds This includes Name CAS Formula Specific Gravity Solubility K Vapor Pressure and HR 6 3 8 Preservation Methods This table lists some com
89. missing pH value for an individual sample The pH is calculated based on the assumption that the groundwater comes from a carbonaceous aquifer and is in equilibrium with calcite Usually a saturation index SI of 0 is thus specified If a different SI is known to be typical for samples in the region a different value can be specified Alternately if a pH value was measured and again the groundwater is assumed to be in close equilibrium with calcite this tool can be used to validate the measured pH value If the estimated theoretical pH is close to the measured pH the pH measurement is probably true Chapter 6 Tools An example is provided below Example To model the pH for a sample from the Demo AQC database Select any sample from your Active Samples List Calculate pH from the Tools gt Modeling menu You will then see the following dialogue Sample ON 2 95 Measured pH fal Adjust pH of the solution in order to reach a specified saturation with the mineral below Mineral Dolomite Saturation Indes Result The Sample and Measured pH will be filled in automatically Select a Mineral from the combo box usually calcite or dolomite Enter a value for the Saturation Index for this Mineral This may be from a previous simulation or other known values Calculate You will then see a PHREEQC DOS window run in the background Once this is finished a calculated pH value will appear in the Result field
90. multiple samples and trends in major ions An example of the Piper plot and the corresponding Piper Plot Options dialogue is shown in the figure below x Cations Anions Parameter Label Factor Parameter Label Factor Ne mf Ne fi osos Hoos fr cc a A A a Ma sm Ma ft 504 sos Mi Plot Title El V Legend Ej Symbols Labels E M Labeled Ticks a Axis Titles a Y Show Grid Set Default Apply OK Cancel In the Piper plot major ions are plotted as cation and anion percentages of milliequivalents in two base triangles The total cations in meq l and the total anions in Plot Details 233 meq l are set equal to 100 The data points in the two triangles are then projected onto the diamond grid The projection reveals certain useful properties of the total ion relationships Every sample is represented by three data points one in each triangle and one in the projection diamond grid If your database stores carbonate species concentration as alkalinity you may use the parameters for alkalinity instead of HCO3 To do this add CO3 to the field so that it displays HCO3 CO3 The Piper plot allows comparisons of 6 parameters between a large number of samples Like all trilinear plots it does not portray absolute ion concentrations The main purpose of Piper plots is to show clustering of samples Cations and Anions frames The default parameter settings include the major cations Na
91. of the bulk of the data interquantile range and the whiskers showing the length of the tails The Box and Whisker plot can be displayed in three forms e Box and Whisker Grouped e Box and Whisker Multiple Parameters e Box and Whisker Multiple Stations e Box and Whisker Time X Axis frame Plot Details When the Box and Whisker Grouped plot is used samples are grouped by sample name and each box is colored based on the current symbol configuration This plot can be useful for comparing station box and whisker plots belonging to different domains areas e g upgradient downgradient Box and Whisker Plot Options xj TDS A Density p Ca Na hd Whiskers 05 95 Perc y JV Show Min Max Points Min Max Symbol Axis Format le Y Axis Plot Unit mg l Title Ej Lines El Format El IV Legend a Standard Jv Show Grid Box Fill Color ii Apply OK Cancel Set Default First select the desired parameter from the top list of parameters and then add one or more stations to the stations list When the station box and whisker plots are created they will be colored based on the current station symbol configuration For more information on assigning station symbols see Assign Symbol on page 114 An example of a Box and Whisker Grouped is shown below 205 MB Box and Whisker Grouped by Stations 3 E oj xj Mar 95th Perce athe 754 Perce rte Median
92. on the first line in the grid under the Part header and type the proportion of the solution you would like to add to the mixture e g 3 parts of Solution 1 and 4 parts of Solution 2 The solutions will be automatically added to the input file Note that 1f you want to simulate several mixing proportions between two samples each mix must be conducted in a separate simulation step as otherwise only the first mix definition will be executed Each mixed solution has a unique Mix number and Description To re use the simulated mixed sample in a later step simply enter a solution number beside the Save Solution as field 7 3 8 Reactions The Reactions simulation options are used to dissolve or precipitate a specified amount of a mineral or formula To access these options you need to add a Reaction as a Step and then access the Reactions options Below is an example of the Reaction dialogue 396 Chapter 7 GeoChemical Modeling with PHREEQC simulation Step Reaction H Solutions Description lt Entes Reaction description Equilibrium Phases Humber i Exchange Assembla Gas Assemblage Phaze or Formula Phases Surface E Species pe hie i Reaction fot Mols of reaction added Number of steps j Add reaction to solution Save Solution AquaChem provides a comprehensive list of available reactant species and phases to choose from To select from the list of available reactants e Specify to show Phase
93. only To create a new plot e Ensure the Samples tab is the current active window e Select Plots gt New from the main menu e Choose the desired plot type from the list in this menu e Modify the plot options or click OK to accept the defaults This will create a Plot window displaying the selected plot for all or selected samples in the Active Samples List An example below shows a plot window containing a Piper plot iol xi Piper Plot r P a a a r r an 1 no A ae ra 1 1 s y r A AAA AA DDD wow og ay Any samples selected in the Active List will be highlighted on the Piper plot Shapes and sizes of the symbols can be modified and the plot options can be adjusted to show just the selected samples or all the current active samples available in your database In certain plots the data points may be labeled Chapter 1 Introduction to AquaChem It 1s important to remember that the data plotted on all open plots are directly linked to the database samples Any changes to the data are immediately reflected in each of the open graphs Clicking a data point on the graph will highlight the corresponding sample in the Active samples list window the corresponding data point in all other open plot windows will also be highlighted This can be effective for identifying outlier points on the plot Similarly selecting a sample in the active list will highlight the corresponding data point on all open graph
94. or meters the units have to be the same as the station X Y coordinates AquaChem does not support Lat Long coordinate system If you load a common graphics file BMP JPG or GIF the program automatically assigns one meter or foot per pixel in the picture This image has to be manually georeferenced legend OOo File E S Program Files 4 quaChermn AirPhoto bmp ae oo Y min ob 5 MAX 752 Y mar 432 Blel HX Simply enter the new coordinates for 2 corner points of the map 222 Chapter 4 Plots If you wish to change the source file for the currently highlighted map click the En button to load a new file You may load multiple maps into your map plot Use the and lll buttons to change the order in which they appear in the plot and the check box beside the name to show hide the respective map image Symbols tab Plot Details The Symbols tab in the Map Plot Options dialogue allows you to choose a symbol to represent the samples on the map plot Map Plot Options EN xl Ais Symbols Pie Chart Symbol Pie Chart l Plain Symbol Proportional Size E Set Default Symbol frame There are six symbol types to choose from e Plain Symbol e Proportional Size e Proportional Greyscale e Pie Chart e Radial Diagram e Stiff Diagram Depending on the type of symbol you choose the lower preview frame will show different plot and the third tab available only for Pie Chart Radial Diagram and
95. parameters where many records do not reach the data quality criteria e g there are not enough points or too many non detects Show Percentile Lines Shows hides control lines on time series plots Percentile Specify the percentile value that should be applied to the control line Show Dixon s Test 3 Show Hide the results of the Shapiro Wilk test in the result table 25 Show Discordance Show Hide the results of the Discordance Test in the result table Test lt 50 Show Rosner s Test Show Hide the results of the Rosner s Test in the result table gt 60 Show Walsh s Test Show hide the results of the Walsh s Test in the result table gt 60 Symbol Change the symbol of the data points displayed on outlier time series plots Statistics 295 296 Results Once you have specified the Stations amp Parameters and have configured the input and out Options you can run the outlier tests To run the outlier tests click the Run button located along the bottom of the Outlier Test dialog Depending on how many parameters and stations are include in the test this may take a few minutes to complete The results will display in the Results tab lol Santinns Parameters Optina Fieras Tifa 1644054 AAA LAS la Average IL 1160 Cared la HD meted HD MDL Factor HD Father 105 Hur Slaton Parameter Unt Sandan mn HOL Hon Valset Uulheas MPLS Julal samples Valid samples Tears wilh Dala 17 H x H L
96. plot Please refer to Symbols Dialogue on page 188 for information on how to add precision bars A finished Time Series Multiple Stations plot is shown below 36110 FEO 3486210 2130 SEND BIO Plot Details 251 4 5 23 Wilcox Plot A Wilcox plot can be used to quickly determine the viability of water for irrigation purposes The Wilcox plot is also known as the U S Department of Agriculture diagram An example of the Wilcox plot and the corresponding Wilcox Plot Options dialogue is shown in the figure below Wilcox Plot Options Ass An da 2 ay CO cy CH 2 Parameters cono S om mM on Format a gt ms 7 M3 MA Sodium kal bazard St Low El Symbols El Legend E FP Labels Set Defaut Apply OK Cancel Salinity Hazard Cond The Wilcox plot is a simple scatter plot of Sodium Hazard SAR on the Y axis vs Salinity Hazard Cond on the X axis The Conductivity COND is plotted by default in a log scale These plot parameters are hardwired into AquaChem and cannot be changed You must have values for the COND and SAR parameters in your database in order to use this plot X Axis and Y Axis frames The Parameters are pre selected and cannot be changed Click the El button to customize the x axis and y axis settings Plot frame Click the El button beside Title Legend Symbols and Labels to customize their respective settings The Legend and Labels features must be activated
97. position text value and or font The x button can be used to remove existing Labels from the template Creating Graphics The Graphics tab in the template designer dialogue allows you to import graphics BMP GIF or JPG into the template design File Menu 85 86 You may set the position of the image on the page ER and specify the size as 1t will appear on the page Us Leter Pon E a Each of the default Print Templates has been designed to accommodate an imported bitmap image of your company logo or your client s logo or any image AquaChem supports common graphics files BMP GIF and JPG To import a new bitmap image file e Click p button and a new Graphics entry will be created with the name new Picture e Enter a Name for the new graphics e Click once in the File field and a E button should appear Click this button to browse the bitmap image file filename BMP and then to import the image click Open e Enter the position coordinates of the bitmap the position of the bitmap refers to the X Y page coordinates for the top left corner of the bitmap image e Enter the Width and Height of the selected bitmap file The dimensions of the bitmap image refers to the Width and Height of the bitmap image as it will appear on the page The bitmap image will be automatically re sized e g stretched or compressed to fit the dimensions e You may also use the navigation and reduce enlarge buttons to change the p
98. row Ple Edt view Filter Sorne Pots Reports Took Window Help DASS ODIA A DEBE Time Series Hulliple Stations fl EN i i W Time Series Multiple Stations gt HB lime Series Multiple Stations 3 Time Series Multiple Stations 4 Time Series Multiple Stations E RA A Tine Series Mulliple Stations T Time Series Multiple Stations 6 Cu Multiple Stations 9 E iiime Seres Multiple Stations 10 Tarne Series di TA A BB Time Series Multiple Stations 1 si Tremi Teat Tajoj xi Chapter 5 Reports Saving the Results To Save the trend analysis results select the Export button located at the bottom of the dialog box You may chose from three file formats Comma Separated This format is useful when your table is very large gt 65 000 rows Values CSV and you do not want to use the database format Microsoft Excel This is the preferred format if you simply want to create a table for XLS your report Microsoft Access This will create a new table in a specified database This will allow MDB you to query out specific results within the MS Access environment e g if you want to know the percentage of insufficient data for a given parameter the number of increasing versus decreasing trends etc 5 7 4 Outlier tests Outliers are measurements that are extremely large or small relative to the rest of the data and therefore are suspected of misrepresenting the population from which they were
99. select those rows that pass the Studentized test for normality Furthermore you can filter the result list by parameter name using the Parameter combo box or station name using the Station combo box Select Accepted Studenti y Parameter sos y Station ha Select all Unselect all Accepted Studentized 297 Once the desired rows are selected click the Plot button located along the bottom of the Outlier Test dialog A time series plot will appear for each selected row If in the output options you enabled the Show Percentile Lines option the percentile lines and mean will also be shown on each plot ll Aquat hem 2010 1 IDs Documents AquaChenDemo a0 Peer Seeples Pete Reports Too Window Help BRA Sen 4A x aS BREE S p F 100 Max petae of HL T 100 pained JT wj i il ii ie DD e ii iia i e Mii a Saving the Results To Save the outlier test results select the Export button located at the bottom of the dialog box You may chose from three file formats For more information on the available options please refer to Saving the Results on page 291 5 7 5 Tests for Normality 298 Many statistical tests and models are only appropriate for data that follow a certain distribution in particular the assumption of normality There are many methods available for verifying the assumption of normality ranging from simple to complex As recommended by the USEPA Guidance for Data Assessment document
100. selected output format This is useful if you generated a number of simulations for example by mixing two samples in different proportions and you wish to save the simulations as AquaChem samples so that you can use the program s plotting and reporting capabilities to analyze the results Prior to this import the database must include at least one stations and all parameters in the PHREEQC output file must exist in the database parameters within AquaChem To confirm that the required database fields exist in the database or to add fields to the database navigate to the Database settings by selecting File gt Database from the main menu and then selecting the Parameters tab To import the PHREEQC output file follow the steps below Selecting the Data Source From the main menu select File gt Import gt Sample Stations The Import Options dialog box will appear on your screen Import Options l x m Data Source File H Trend Analysis Tutorial mportFiles phreeqce_output xls Format JL DILO Settings A Start importing data at row 2 Match CASH to parameter using row 2 Add all imported records as new samples C Check for existing samples in the database and overwrite values Preview data soln dist_x time step pe _solhn 4022 99 99 99 7 79 4 25 reaction L soln 4023 99 99 99 7 04 4 96 _soln 4024 99 99 99 7 57 4 43 _soln 4029 99 99 99 8 24 3 76 soln 4121 99 99 99 6
101. sensitive to outliers The Spearman s rank correlation coefficient detects any monotonic trend and is not limited to linear Time Series Generates a time series diagram including the Sen slope the linear Plots regression and the water standard for the active parameter The data points are shown as raw data and averaged data points if this option has been selected Statistics 285 Options The options tab allows you to configure the various input and output options for the trend analysis Once you have specified the desired options you can save the configuration by selecting the Save button from the row of buttons along the bottom of the dialog al Trend Test Mf x Stations amp Parameters Options Results Output Show Analyzed rows only yes Calc Mann Kendall yes Calc Mann Kendall Seasonal no Mann Kendall season length 3 Description These are the default settings 1 1 1996 Calc Sen test yes End Date 1 1 2008 Cale Linear regression yes ND MDL Factor Cale Spearman Rank no ND Method 0 5 Extrapolate value years 4 80 Standard CCME Canadian Environmental Qual Min Points 5 Show standard value no 4 Show standard line no 0 Save test result Mann Kendall Confidence 95 Save result in DB field MK_Trend_97_06 Average data by Raw data symbol Average method Agoregated data symbol Title of trend test configuration Save Delete Dupl
102. shown below A detailed description for each of these tabs is provided in the following section File Menu 87 88 x General Plots PHREEGC Censored Data Water Quality Standards Display name US ERA Primary Drinking Water Regulations 2002 MEL 9 CCME Canadian Environment US ERA Primary Drinking Water Regulations 2002 MCLG CCME Canadian Environment WHO Guidelines for Drinking Water Quality 2004 MEL WHO Guidelines for Drinking Parameters Project Location Northern Hemisphere MDI Background o El Document Root D Program Files A qualhenDOESs El General Parameters frame In the Interface Colors dialogue you can specify the AquaChem MDI Multiple Document Interface main program window Background color Simply click on the E button and a standard windows Color options dialogue will load allowing you to choose another color Use the Project Location combo box to select the hemisphere for your project site Depending on the hemisphere the seasons may be reversed The seasons are counted beginning with Spring March 21 to June 20 in the Northern Hemisphere and Fall in the Southern Hemisphere To view which season returns which number consult the Calculations tab of the Database Use the Document Root field to specify the path to the folder containing documents that are referenced from AquaChem records Sample or station text fields may contain filenames or internet addresses For filenames you
103. step e Reactions a new item Reaction1 will now appear in the Navigator tree Under the Reaction options in the Navigator tree 398 Chapter 7 GeoChemical Modeling with PHREEQC Select Reaction1 in the Navigator tree Phases radio button under the Reaction options frame Click amp to add a new Phase or Species A new line will be added to the grid Under the Phase or Formula field double click in the first empty cell and a combo box with a 7 button will appear listing the available reactants Select Calcite overwrite the default value of 1 0 with 0 1 Press lt Enter gt on your keyboard This reaction will be automatically added to the input file To verify this click the Input File tab at the bottom of the dialogue To add a reaction for Halite Click amp to add a new Phase or Species A new line will be added to the grid Under the Phase or Formula field double click in the first empty cell and a combo box with a 7 button will appear listing the available reactants Select Halite and a default value of 1 0 will show Press lt Enter gt on your keyboard type 1 in the Mols of reaction added field located below the grid Select the field labeled Add reaction to solution Type 1 in this field Once you have added this reaction your dialogue should appear similar to the one shown below Reaction Description lt Enter Reaction description gt mm Phase or Formula Phases 0 1 C Species fo Mols
104. tab of the Fresh Water Standards Dialog Adding Parameters to the Standard e Click the button and then type the name of the parameter in the Parameter field o e Select the desired type from the Type combo box Choose from Constant Hardness Dependent formula Parameter Arsenic Type Constant el X e Hardness dependent formula Hardness dependent intervals E a i ELE Associated T Associated D Constant The Constant option allows you to define a constant value for both the acute and chronic concentrations In other words these values do not change with changes in hardness CCC chronic CMEC acute Conversion factor COC WT Conversion factor CMC The chronic concentration also referred to as Criteria Continuous Concentration CCC is an estimate of the highest concentration of a material in surface water to which an aquatic community can be exposed briefly without resulting in an unacceptable effect The acute concentration also referred to as Criteria Maximum Concentration is an estimate of the highest concentration of a material in surface water to which an aquatic community can be exposed briefly without resulting in an unacceptable effect You may also specify the conversion factor for both CCC and CMC The term Conversion Factor represents the recommended conversion factor for converting a metal criterion expressed as the total recoverable fraction in the water column to a
105. the Save simulated solution output to database option requires you to define the station for the new samples to be created You may create a dummy station names such as PHREEQC Simulation that may be used for this purpose Save Options The PHREEQC input and output files are saved by Aquachem under default filenames which will be overwritten with every new PHREEQC run Using the Save Solution as option in the step frames allows you to save the current simulation under a defined name You may afterwards use this file for your documentation or continue to model with one of the USGS GUIs that provide more advanced coverage of the PHREEQC features 7 3 Creating PHREEQC Input Files 7 3 1 Simulation Steps 380 A PHREEQC simulation may consist of several steps e g you may define and mix 2 samples in the first step and equilibrate the mixing result in a second step Under the General tab you will see a list of Steps if multiple steps have been defined In order to add a simulation step you may right click on Simulation the top item of the Navigation tree and select the Add Step Or click the oF button below the Steps frame Chapter 7 GeoChemical Modeling with PHREEQC PHREEQC Basic amp Step eneral Reaction Temperature Output G Solutior Run Steps lt Enter step description gt xl You can enter a name for the Step in the Description field and choose the step properties
106. the desired zoom size and the preview window should be automatically refreshed The Print button sends the reports for all selected samples to the printer PERE a a Jke The Show fields option is only available if the Report is linked to a printing template done using the Report Designer To enable this option place a check mark in this box You will then see the following dialogue appear in the middle of your display to the left of the preview window In these fields you can enter the appropriate descriptive information that should appear in the template As the information is entered the report preview window should be automatically updated Parameter Value W Show fields The Scroll arrows on the bottom of the report window are only available when only one sample is selected They allow you to scroll through the entire dataset NOTE You may generate single page and multi page reports Selecting multiple samples and generating a Sample Summary report will generate an individual report for each selected sample allowing you to scroll through them using the scroll buttons at Chapter 5 Reports the TOP of the report window Printing the report at this stage will print a report for ALL selected samples Alternately 1f you generate the Sample Summary report while only one sample is selected the report will be created for that samples and you will be able to scroll through all samples in the project using the green scroll bu
107. the field and insert an appropriate molecular weight according to the Periodic Table of Elements Cations and Anions must be accompanied by their Valence positive or negative charge The Format field is set to Auto by default To choose a Format es new display format for a parameter click once in the l Format field and then press the El button and you will a see the dialogue as shown on the right hand side ia Scientific The Format options allow you to specify the number of ie Decimal places for measured parameters and specify if the value will be in Scientific or whole number format If Auto is selected then AquaChem will determine the optimal number of decimal places for that parameter This may result in a hiding of a O after a decimal place for example 7 10 may be displayed as 7 1 To correct this disable the Auto option and increase the number of decimals to the desired amount Once you are finished press OK to accept changes or Close to return to the previous dialogue 1000 Deleting Parameters To remove a parameter from your database simply select one or several parameters from the parameters list on the left side of the dialogue and click the x button Exporting Parameters On various occasions it will be useful to save all parameters and respective settings to a file for documentation or review purpose This may be accomplished by pressing the Export button below the parameter details grid The
108. the sample details table However when multiple guidelines are active there is no legend to find out what exceedances a highlighted cell indicates Meanaed Cacuated Modalad Pasate Gree Chow arnshied values onl Lira Yabar apl Cir Commr gSREESERRERSERESE AS ERS lt m 0 uE o EIA a MA ARES AE ko a U To view all the guideline exceedences for a parameter in the sample details table simply click on the highlighted cell and then right click to display the Parameter Details dialog shown below File Menu 89 Parameter Details Hg CAS Registry Number WHO MCL USEPA Primary DWS All the active guidelines that are exceeded are displayed at the bottom of the dialog as indicated in the image above Plots The second tab in the Preferences dialogue contains settings for Plots which is used for the settings in the Plots and Symbols Active Plots The upper left frame of this dialogue lists the Active Plots This allows you to activate deactivate the plots Deactivated plots will not appear in the Plots menu main toolbar This allows you to hide plots which are never used from the menu Active Plots are indicated by the presence of a checkmark beside the plot By default all plots are active 90 Bos amp Whisker multiple Stations Bos amp Whisker Time Depth Profile Detection Summary Durov Chapter 3 AquaChem Menu Commands
109. their respective settings Plot Frame Click the El button beside Title Legend and Symbol to customize their respective settings Use the Show Grid check box to show gridlines on the plot 4 5 22 Time Series Plot The Time Series plot shows the evolution of a chemical or physical parameter for a given sampling point as a function of time This plot is a standard technique for interpreting hydrochemical and hydrogeological processes and in particular temporal trends in natural waters AquaChem allows you to create two types of Time Series plots e Time Series Multiple Parameters for one sampling station or any other defined legend item e g aquifer OR e Time Series Multiple Stations for one parameter If the Time Series Multiple Parameters is selected then the following options dialogue will appear Parameter Properties Parameters Time Series Symbol 7 Visible I Show Line break for gaps gt fo days I Show Bars Settings El Time axis K Title El Labels El anis m W Legend El Lines E anis xe Symbols El W Show Grid Set Default Apply DR Cancel Plot Details 247 248 Choose a single Station or other defined legend item from the presented combo box Parameter Properties frame Parameters Tab Choose the parameter s that you want plotted Use the and x buttons to add or remove parameters and the El and El buttons to change the order of the parameters Use the Unit combo b
110. this example a line would be located at a height of 4 cm from the bottom of the page Y1 and Y2 4 and the line would extend from the left page margin X1 L to the right page margin X2 R as shown below NOTE To allow for quick recognition the selected line field or label is colored in red in the preview window This will help you to quickly choose the starting and end points To remove existing lines select the line then press the x button The template designer settings will automatically be saved to the database as such there is no Save button required in this dialogue 83 84 Creating Fields The next two tabs in the template designer are Template Name Fields and Labels These provide options for US Letter Portrait a adding text to the template The fields tab is used cd e era to create position and label the Text fields Beside ryDescinion M each field there will be a corresponding label ame mo Description The Text fields are the items which will show up when you load the template into the print preview l window They will be blank and prompt you to enter the specific details To create a new Field Click F button and a new Field will be created with the name new Field e Enter a unique name for the field _Page Setup Crs e Enter the appropriate page coordinates for the field the position refers to the page coordinate location for the bottom left cor
111. to a column in the source data that contains a descriptive label e g Water Level This label will be displayed on the time series plot legend Note Each time series may only have one Value field measured attribute Additional attributes must be imported as a separate time series Once the fields have been mapped select the Next gt button A warning message may appear if any rows in the source data are deemed invalid see below 65 A preview of the source data will appear shown below Import Time Series Data Import Preview The following data will be imported ooN gow aILO0SS aa AA OO4N ooa 31 L0095 6417492 4 004003431 LOD95 10 6 92 004003431 LOOSS 1230 92 004003431 LOOSS 1012393 004003431 LO095 E 004003437 LOD95 afer eds 004003431 LOOSS 9 24 93 004003437 LOOSS 10 20 93 004003437 L00095 111693 004003431 LOOSS 122193 004003431 LOOSS 1 25 94 004003437 LOOSS 311794 004003431 L00095 4771 94 004003431 L00095 6 6 94 004003437 LOOSS 0262394 0040034371 LOD95 22394 Previous i Rows that cannot be imported will be highlighted yellow A row will be deemed invalid if it meets one of the following criterion e The row contains empty cells e The data type of the source field and target field do not match For example if you assign the Date field as a Text data type in the mapping step instead of a Date data type Click the Next gt button to continue The Results dialog will appear disp
112. to the author and year of the original publication e The Range refers to the temperature range within which the thermometer is supposed to provide reliable data This normally corresponds to the range of the calibration data e The Type refers to the thermometer class Chapter 3 AquaChem Menu Commands Creating a New Geothermometer You may add published thermometers from literature or create your own thermometer if the formula structure corresponds to one of the pre defined thermometers provided by AquaChem For example to create a new Na K thermometer e Select an existing Na K geothermometer e Click the E button to create a new Na K geothermometer new thermometer will be added to the bottom of the list e Select the new geothermometer Type e Enter a new Short Name Label Reference Range and Type e Replace the formula parameters from the original geothermometer with the parameters from the new geothermometer e Press the Save button to save the changes to the database This new thermometer 1s automatically included in thermometer calculations and can be visualized as a Geothermometer Plot Once you are finished in the Thermometers section press Close to return to the main menu 3 11 9 Calculations The last tab in the Database options dialogue is the Calculations tab as shown below The AquaChem Database 169 170 Isotopes Area for stable isotope calculations Calc TOM J ura Black forest Templz C
113. toxic effects from a chemical during long term exposure EPA Freshwater standards are mainly used for hardness dependent standards however similar standards can be found in different countries The demo database provided with AquaChem only includes the EPA Freshwater Standards however you may create your own standards When you select this report a Freshwater Standards window will appear shown below Fresh Water Standards O x Standard aaen Standards Exceedances Function Hardness mg L CaCO3 fi 00 Parameter Unit CCME Canadian Environmental Quality Guidelines Update 2002 MAC CCME Canadian Environmental Quality Guidelines Update 2002 MAC wHO Guidelines for Dri EN A E AAA SAA Zine Chromium VI ug l most stringent Options Export Close Standards Tab Hardness Dependent Standards 265 266 The Standards Tab displays the non hardness dependent standards along with the hardness acute and chronic standards for metals according to the specified Hardness mg L CaCO3 When a new value is entered in the Hardness field the acute and chronic values are automatically calculated and displayed in the table below for all metals that are hardness dependent The Exceedences tab shows a table with the measured hardness measured parameter along with respective calculated standards based upon sample hardness Exceedences will be highlighted with different colors 1f acute or chronic sta
114. with potentially hundreds of stations and parameters you should first explore the dataset and check whether there are stations or parameters which should be excluded from the analysis due to insufficient data Use the Show combo box to display various information in the adjacent display area about the selected station and parameter 284 Chapter 5 Reports al Trend Test Stations amp Parameters Options Results Defaut a 7 Points Min Max Max flat length points Save Delete Duplicate New Plot Run Close The show combo box provides the following options Raw Data Shows all data points including analysis marked as outliers Note that outliers will not appear in other previews e g in plots Statistics Provides a short summary of statistics Aggregated Shows the average measurement in each aggregation interval For example Data if you aggregate over 12 months you will see a yearly averaged sample Please note that the concentration as well as the time is averaged If all measurements were taken in Q4 the averaged point will also plot in Q4 not in the middle of the year Trend Test Summaries the trend test results for the current combination of parameters and stations The information of each of the 5 tests are shown Man Kendall seasonal Mann Kendall Sen Test Linear Regression and Spearman Correlation Please note that the linear regression coefficient detects linear relations only and is
115. you will see the a Station Details window A Station Details Station e a JE Parameter Unit Value Station ID re Station Hame a ocation thology lt coordinate Y coordinate Elevation ell Depth To add station data click with your mouse in the input fields and type in the required data Use the lt Enter gt key to accept the value and advance to the cell below Click the Save button at the bottom of the details window to add the new record to your database When you select Samples gt New you will see a blank Sample Details window 112 Chapter 3 AquaChem Menu Commands i Sample Details Sample 0 sample Station AA Sample is representative for this site Measured Calculated Modeled Description Farameter Group Pa l M Exceeds MCL Parameter Unit Yale Outlier Water Table Elevation ee eee ee mgl Pa ral 00080808 08 08 00 08 00 0 0 0 0 0 0 0 aa aj a Save Close NOTE You must have at least one pre defined station in your database before creating a new sample Therefore when you create a new database you must first create a minimum of one station then you may create a new sample and Assign this station to this new sample To add sample data click with your mouse in the input fields and type in the required data Click the Save button at the bottom of the details window to add the new record to your dat
116. 100 characters will appear as a multiline field to make long texts such as comments readable Also the text fields in the Sample Details section may contain hyperlinks or file names Double clicking such a field will open the respective file or link It may be useful to link the original laboratory data files or PDF files from which the data was Chapter 1 Introduction to AquaChem extracted to respective samples Even if the information contained in this file is not actually included in the AquaChem database is then easily accessible 1 5 3 Station Details Window The Station Details window is a read write window which means data can be entered saved and read from this window Individual stations can be created edited or viewed using this window To load this window for one of the stations in your active list you can e select the station from the active list then double click the left mouse button on it OR e select the station from the active list then press the lt Enter gt key on your keyboard OR e select the station from the active list and click Station gt Edit from the main menu OR e right click on the station from the active list and select Edit An example of the Station Details window is shown below 4 Station Details Station MW 1 Ioj xj Paranee Umt Wae Station a Station Name Mw Location Geology siltygravel Lithology X coordinate m 53525012 sdnale M 4814315 3321 m
117. 102 Create 102 Default 107 Options 109 Template Designer Creating new templates 82 Tools 128 Calculators 128 AquaChem Function 128 324 Calculate facies 129 335 Decay Calculator 128 325 Find Missing Major lon 128 328 Formula Weight Calculator 129 329 Special Conversions 129 331 Species Converter 129 333 Unit Calculator 129 334 Volume Concentration Converter 129 330 Look Up Tables 131 Degradation Rates 131 345 Links 131 347 Organic Compounds 131 347 Periodic Table 131 346 PHREEQC Phases 131 345 Preservation Methods 132 347 Modeling 132 347 Calculate Eh 132 353 Calculate pH 132 352 Calculate SIs and Activities 132 349 PHREEQC Advanced 133 357 PHREEQC Basic 133 356 QA QC 129 339 Compare Duplicates 130 341 Find Duplicates 130 343 Highlight Duplicates 131 344 Highlight Nondetects 130 343 Highlight Outliers 131 344 Reliability Check 129 339 Trend Analysis 127 U Unit Calculator 129 V Volume Concentration Converter 129 W Water Quality Standards 157 Create 160 Customize highlight colors 89 Preferences and Settings 89 405 406 Appendices 407 Appendix A Troubleshooting and Frequently Asked Questions The following list provides answers to some of the most common problems encountered by users of AquaChem Please review this list of frequently asked questions before contacting SWS Technical Support for assistance with your project Q 1 My sample symbols do n
118. 11 Mw 395 CaHCO3 S04 7 25 1995 MW 3 12 Mw 395 CaHCO3504 8 2 1996 Mw 3 13 Mw 397 Ca HCO3504 6 6 1997 Mw 3 Piper 1 14 Mw 398 CaHCO3S04 7 30 1998 Mw 3 15 0W 292 NaCa C1504 8 1 1992 OW 2 Piper Plot 16 0W 293 NaCa C1504 6 5 1993 OW 2 17 0W 294 NaCa C1504 6 12 1994 OW 2 18 0W 295 NaCa C1504 7 21 1995 OW 2 19 OW 296 NaCaChso4 7 24 1996 OW 2 20 OW 297 NaCaChSo4 6 1 1997 OW 2 21 OW 298 NaCaChso4 7 24 1998 OW 2 22 OW 492 Ca S04 7 15 1992 OW 4 23 OW 493 CaSO4 5 25 1993 OW 4 6 23 1994 O w 4 7 25 1996 O w 4 5 15 1997 OW 4 rl TA A AAA A gt 3 6 8 Identify Plot Data 124 The Identify option allows you to link the plotted data to the samples in the active list This allows you to click on a point in the graph and view the corresponding sample in Chapter 3 AquaChem Menu Commands None the active list This is useful when you have a large number of samples plotted on one plot and you want to identify outliers There are three options available for selecting and identifying points on a plot None Selected Plot and All Plots The default mode to identify points is on All Plots this means that all data points on all plots are linked to the database These three options are described below If you click on a plot no samples will be highlighted The data points on the graphs are not linked to the database which means that samples are not identified When you have several open graphs and a l
119. 251 8 1511 3 NAA 353 10877 MORSA derma O HA 076 Oo 16258 HA 924 0 00602 0 00207 no end 636 MA 05 JS 111 6 7 6 HAA 1738 ALOE 0 003686 no bend ELA Mu LIH dn 131 0 Bao HAA 2 a5 0000528 0000345 no tend 27 HA 0172 ODER 117 237 HAA IWA 101590 AVNET decian 753 MA 165A Eoo niya a1 A HAA 2215 003 0 01312 no end 113 MA 077 ons 165 2 1324 HAA 76 0 1833 4 058 ES 445 ee ASSO U HAA 1314 nma 00000348 D HA 01552 Coes 290 8 I HAA 1013 0S OOS o 1960 0 661 0 000351 1267 235 moz 0 00000651 ES tle LOS 1665 U HAA 4 000888 00000583 a 1858 asia nws 1400 n 1 0 0009 0 0 0000766 no bend WA 0630 0002357 6 44 HAA Oa 00000885 000000375 ES Was UDS Daz HAA 455 100754 000431 D HA agia amza BETE f HA Ta TWH n tend 0 WA 0 747 LOZA 65 5 Ha 1 100249 0 001636 no hend 1 HA 446 JWS 153 0 33 HAA 1347 Nee 001315 no tend 439 HA ami ez 15 04 Rd HAA 105 0002007 0 000334 no vend WA 003 0000155 17 1 HAA TWI 0000533 0 0020 no lend ES 050 COB 1181 U HAA 01554 1004345 MOMIRA no tend 135 HA 01433 10705 EN7 a HA 457 0 0 01 4 0 01307 ircresting 10 0 MA 05 001365 156 3 1022 H A A3 001432 0 0007 no liend 1218 MA ne Ls WE 1301 HA Espor aes BC CES Note The Select combo box located at the bottom right corner of the dialog provides various options for automatically selecting multiple rows for plotting For example the Select All option will select all rows in the results table The Accepted Studentized option will only
120. 34 0 5 612199 al Ol Ol Ol Ol Ol Ol Ol Ol Ol Ol i Calculate Cancel 416 Appendix A 417 Once you are satisfied with the data selection move on to the Plot tab This tab offers a graphical representation of the selected data Trend analysis l Method Mann Kendall test Parameter Benzene ugl F Confidence OR Copy Calculate Cancel The graphical representation of the data is very helpful because it allows you to see if there are any outliers that may potentially distort the analysis Once you are satisfied with the view click the Calculate button and the trend will be calculated and displayed in the result tab Trend analysis a Method Mann Kendall test y Parameter Benzene y ug l Confidence OR r Data Plot Results n 6 Number of datapoints 5 14 00 Mann Kendall test statistic Warl5 213333 Vanance Z 2 1 a 4665 1 645 Normal approximation Probability 0 1376 Probability of no trend Result Hypothesis of increasing trend rejected Hypothesis of decreasing trend accepted Cancel 418 Depending on the chosen test different results will be displayed however one common entry 1s the Result line at the bottom of the list of calculated parameters The result can be e increasing trend accepted rejected e decreasing trend accepted rejected To see the calculations for another method and or parameter simply change these options in their respect
121. 4 The Assign Symbol dialogue will list the available Symbol group names and the corresponding symbol as defined earlier ee ee Symbol Assign 02 MW 1 Select the first seven samples in your sample list To do so click on the first sample hold down your left mouse button and drag your mouse down to the 7th sample Samples from the main menu and then select Assign Symbol from the main menu or use the Assign Symbol icon in the tool bar Assign Symbol 01 amba D2 di OS My 04 OW 2 05 O M 4 You will now assign symbols to the next group of samples Creating a New Database 31 Without closing the Assign Symbol dialogue activate the Sample list and select the samples from the MW 3 Station samples 8 to 14 The Assign Symbol dialogue will remain on top move it if it is blocking the samples Click in the Assign Symbol box to make it active Symbol 03 MW 3 Assign Repeat these steps to assign symbols to the remaining samples for stations OW 2 and OW 4 Close the Assign Symbol dialogue by clicking the Close button when you are done Once you are finished each of your samples should have a corresponding symbol which relates to the location of that sample In the active list of samples there is a column heading Symbol which indicates the Symbol group that is assigned to each sample You should see Symbols 2 3 4 and 5 in your sample list as shown below Wj Sample List 28 Act
122. 5 Option 1 AquaChem provides a list of available exchanger ions to choose from and allows you to easily add several ions to the Exchange Assemblage To add an ion s to the Exchange Assemblage e Click Ha to add a new line to the grid e Under the Exchanger field double click in the first empty cell and a combo box with a button will appear listing the available items e Select the ion you need and press lt Enter gt on your keyboard The ion will appear in the grid e Enter the Amount in Mols for each ion in the Exchanger column In order to estimate the amount of exchangeable cations you may use the Aquifer Properties Calculator described above To remove an ion from the Exchange Assemblage click on the ion you would like to remove and then press the x button Option 2 You may specify that the Exchange assemblage is defined to be in equilibrium with a solution For example 1f you consider that the exchange takes place on a marine clay define seawater as a solution and select this solution in the Implicit option as the water the exchange material is in equilibrium with Simply enter a solution number in the appropriate field Once you have defined the Exchange Assemblage you must select the solution with which you wish to equilibrate If you do not select a solution from the list you can save the Exchange Assemblage to equilibrate in a later simulation step e g during a transport problem Each Exchange Assemb
123. 6 6 1997 Mw 3 Piper 1 14 Mw 398 CaHCO3 S04 7 30 1998 Mw 3 15 0W 292 NaCa C1504 8 1 1992 OW 2 Piper Plot 16 0W 293 NaCa C1504 6 5 1993 OW 2 17 0W 294 NaCaChso4 6 12 1994 Ow 2 18 OW 295 NaCaChso4 7 21 1995 OW 2 19 OW 296 NaCaChSO4 7 24 1996 OW 2 20 OW 297 NaCaChSo4 6 1 1997 OW 2 21 OW 298 NaCaChSo4 7 24 1998 OW 2 22 0W 4 92 CaSO4 7 15 1992 OW 4 23 OW 493 Ca 04 5 25 1993 OW 4 NOTE You may need to re arrange the positions of your windows in order to see the Sample Data dialogue Chapter 4 Plots Identify Plot Data The Identify option allows you to link the plotted data to the samples in the active list This allows you to click on a point in the graph and view the corresponding sample in the active list This is useful when you have a large number of samples displayed on one plot and you want to identify outliers NOTE You may specify the color in which the symbol is highlighted on the plot in the Plots tab of File gt Preferences described in chapter 3 There are three options available for selecting and identifying points on a plot None Selected Plot and All Plots The default mode to identify points is on All Plots this means that all data points on all plots are linked to the database These three options are described below None If this option is selected then no symbols will be highlighted on the plot when the samples are selected The data points on the graphs are not linked to the databa
124. 65 1 5 CL mar 351 250 BENZENE ugl 10 10 YIN YL CHLORIDE ugl 1 03 E Print Save Clase Each line of the report contains the Parameter corresponding Unit actual measured Value and guideline values e g Maximum Contaminant level MCL Goal contaminant level GCL Aesthetic Objectives AO Depending on the Guideline used you may see one two or three guideline levels The example above shows three levels a maximum concentration limit a tolerated concentration limit and a concentration goal AquaChem allows the definition of multiple standards the active Chapter 5 Reports standard used for detecting exceedences in this report is defined in the Preferences dialogue available under the File menu The scroll arrows in the lower left corner of the Report window can be used to produce a report for other samples in your database 5 5 Hardness Dependent Standards The US EPA has established standards for metals that are hardness dependent Hardness dependent means that the toxicity of the chemical increases as the hardness of the receiving water decreases EPA allows water quality criteria for metals to be expressed as total recoverable or dissolved for acute and chronic concentrations The total recoverable also includes the sorbed concentration on particles Acute standards offer protection from toxic effects from chemical concentrations during a shorter term exposure Chronic standards offer protection from
125. AEN E E EAE O A E E S 205 A oroia e A 205 Y ARIS ALAMOS dia 209 ELO IAN air joda 209 Dept Protesis cito 210 O O YAS MANOS cirsat cep feos taaaiwin a ve austt vase a ase eaa eee 211 A E 211 Detection UAM siii cds 211 RA 212 Para metors Hammer io ica ios 212 A rs cts arn tei II mance 212 Pirov lO Cai E ros ellas tado dales a dd 212 canhons and ANIONS T AMES sta 213 Potea eee E a A ke het N 214 Re 01 A ed 0 W210 COR POPE RI RE E E E a en 214 BO MOM Pla a o 214 Geo Mmermometer Flo unan da dd dias 214 AXIS TRAIN ssp iS RO A na a tesa Mp a a a a A 216 POG TAINS ias a 216 Mia eel Oop ky amen ean ne eres RC wine A ee et NU Teeny Cres A RR Ze 216 Gresenbach Triangle messi 216 tiecenbach Trans lef iNO a da 217 O Secale A oan S 217 Histostai ia dio dcacesi 217 DEANS PATIO a Oia 218 NY SARI SM TAM as 218 HP e tase PPP E PEO saantsanetaalassetaoiabsasanansabassanassesasane 219 Lodwis Fanse het VO ri ii 219 KAXA YAXSI S ia tte 220 PlotiraMme sanaa caida 220 MID A RON 220 A eam tapae a3 vaceasebsid eu niacin ta Sie AA be hat dea ies cant Gaiaenie caine camisetas oe 221 A cettceacramnae vaaed nate E Maa encouepesen boos usps gaatnobuatouatudack 223 Piee Watt AAA O ua conga hed Suawennedsassucusa mapas eeuace haduoioues 226 Rag tal Dia Chath Valo 2054 sada tecthcsecwscianicnenscclacaaatasuanaun stad unanmangataieenes Ea E Seonshanetsmaubousimaccsteeoks 221 o date dnioncance te cia arate aaestacae NN 228 Meteoric Water Line MWL Plot
126. AquaChem 2010 1 User s Manual Water Quality Data Analysis Plotting and Modeling SA Depth Profile Cond 79 Depth Profile Plot Cond uS cm san 700 300 1100 130 1500 o i A PR A Radial Sample Acq Alb 5 8 ME Schoeller 72 Depth m Samples Stations Filter Selection hsi e 1 AcqAlb 1 Acquarossa Trias Kp 2 AcqAlb 2 Acquarossa Trias Kp CA NA S 3 Acq lb 3 Acquarossa Trias Kp CA NA S 4 AcqAlb 4 Acquarossa Trias Kp CA NA SL 5 Acquaro ssa 6 Acq Alb 6 Acquarossa Trias Kp CA NA S 7 AcqAlb Acquarossa Trias Kp CA NA S 8 Rtb Sch 1 Rietbad Trias Kp C4 S04 9 Rtb Sch 2 Rietbad Trias Kp CA HCOS g Ma m Radial Diagram 7 28 1996 Schoeller Plot Concentration mg l 1 1 1 1 r 1 1 g u 1 f L 1 1 1 L 1 1 1 1 r 1 1 1 r 1 1 1 NA CA MG cL HCO3 soe Elements ad Pie Sample Acq Alb 3 7 Pie Diagram 6 15 1994 CA Legend Mar 75 percentile Medar 25 percentile Wh Concentrations mmol NA MG CA CLHCO3SO4 Parameters Name us EPA Primary Drinking Water Regulations 2002 4514433 Active Levels 3 Level 1 MCL 4074160 Level 2 MCLG pa Level 3 TT rr x Save Close E J 550 EE 551 5 567 Copyrights 2009 Schlumberger Water Services Preface Schlumberger Water Services SWS is a recognized leader in the development and application
127. Calculator dialogue will appear as shown below Unit Calculator x Capacity and Wolume f cubic meters m3 equals Options Close Click on the button and select the desired category from the combo box at the top of the dialogue enter the value and units in the fields below and the new value will be automatically calculated In addition you can modify the existing conversion factors or create new ones Press the Options button and the following dialogue will be loaded Chapter 6 Tools Unit Conversion Options Unit Type Cap Convert from cubic meters ro Cubic yards Gallon UK Gallon US Type Unit Unit Factor Factor f cubic meters m3 cubic meters m3 1 Save Close Select the Unit Type from the combo list at the top or press the E button to load a list of available unit types and options to create a new unit type The list below will now show all conversions available for this unit type and the conversion factor associated with each You may enter or edit all factors or create new conversions using the button Then enter the appropriate conversion type and factor for this new conversion Once you are finished press Save to save any changes you made to the conversions Press Close to return to the Unit Calculator tool 6 1 9 Calculate facies This command calculates the Watertype water facies expression for all highlighted samples The foll
128. Censored data 93 Correlation Matrix 127 D Decay Calculator 128 325 E Edit Copy 95 Cut 95 Find 96 Paste 95 Replace 95 Export Data 69 Plot Image 67 Text File 66 To ESRI Shapefile 67 F File Close 51 Database 136 Export 66 Import 52 New 47 Open 50 Preferences 87 Save Database 51 Save Database Template 51 Filter Menu 109 Invert Selection 110 Open Selection 111 Save Selection 111 Select Associate Samples or Stations 110 Find Missing Major lon 128 Formula Weight Calculator 129 G Generate PHT3D Input 360 Geometric Markers 91 Geothermometers 167 Creating 169 H Help Online Help 5 Import Sample Data 25 52 Installing AquaChem 3 L Link to HGA database 75 LookUp Tables 155 344 Degradation Rates 345 Links 347 Organic Compounds 347 Periodic Table 346 PHREEQC Phases 345 Preservation Methods 347 N Normality Tests for 127 O ODBC 409 Open Database from V 3 7 8 Outlier Tests 127 P Parameters Adding and Creating 144 Deleting Parameters 146 Details 140 Groups 148 Mandatory Parameters 147 PHREEQC Create Input File 356 How to Create Input Files 371 Model pH 352 403 Model Samples 349 PHREEQC for Windows 359 PHREEOC Interactive 358 Preferences 372 PHREEQC connect to files 92 Plots 183 Automatic Plot Title Preferences 91 Box and Whisker 205 Configurations 122 197 Copy to Clipboard 200 Create 122 Customize global options 90 Depth Profile 210 Dialogues Format 194 Lab
129. Chemicals Master Tables which should contain one record per CAS registry number only The system prompts you when encountering duplicate registry numbers and unchecks the records if you decide to discard it Once the parameter check is ended the Import tab is shown Import File Match columns Parameters Import e Automatically createrecords in chemicals lookup table Automatically create project OB parameters Parameters imported to Lookup table O Parameters imported to Database O This final tab lets you specify 1f the parameters should be imported to the Chemicals Master Table only or in parallel to the current project database parameters as well We recommend to import parameters to the Chemicals Master Table only Then review and complete the parameters with missing formula weight and formula information Finally The AquaChem Database 153 go back to the Parameters and add new parameters from the updated Chemicals Master Table Press the Import button to start the import procedure Note that you will have to confirm the import of parameters where an identical CAS registry number already exists in the target table If a parameter is to be imported having the same name as a parameter already existing in the target table this parameter will be simply ignored At the end of the import process the number of successfully created parameters in the target table will be displayed on the Import tab 3 11 4 Aliases 154 The t
130. Click button under the Add and choose an item from the list and press the La button After a new step has been added double click on it or click on the Step in the Navigator tree to produce the Step description dialogue simulation E Step i Solutions Shep Description lt Enter step description Add Po Equilibrium Phases Exchange Gas Phase Assemblage Solution Reaction Surface Assemblage Mis Solutions This new item will now appear in the Navigator tree on the left side of your display To activate the properties for this item expand the Navigator tree and click once on this item To modify the Step properties you have two options 1 Double click on the Step name from the main dialogue OR 2 Select Step from the Navigator tree on the left side of your display Options for the reaction steps can also be created and modified as needed These include Add Initial Conditions and e Forward Modeling These options are described in detail in the following sections Creating PHREEQC Input Files 381 Add Initial Conditions Add Equilibrium Phases Add Exchange Assemblage Add Gas Phase Assemblage Add Solutions Add Surface Assemblage E Add Equilibrium Phase Add Forward Model Add Exchange 4ssemblage dd Gas Phase Assemblage dlls Add Solution Add Surface Forward Modeling Add Mix Solutions Add Reactions Smet Shep Add initial Conditions acertar Add For
131. D SAMPLEID STATION_ID SAMPLE_DATE ANALYSIS_DATE PROJECT SYMBOL REP Comment WATERTYPE L u 8 Mw 3 92 2 8 8 1992 3 E E The query results can be refined further by using the Find field in the top left corner of the window The contents of the window may be copied to the clipboard or sent to a printer by right clicking on the table and selecting the appropriate option Find within Distance The Find within Distance command can be found from the main menu under Edit gt Find within Distance This command is only available when the Stations tab is selected in the active window Entering a specified distance metres in the dialog box of the Find within Distance window and clicking OK will select all stations in the active window within the specified distance 3 3 View Menu 3 3 1 Table View AquaChem allows you to view and edit data in a tabular spreadsheet like format containing all samples currently displayed in the Active sample list This 1s a convenient method of handling a series of data or comparing selected parameter values for multiple samples To create a spreadsheet view of the database select Table View from the View menu You can then use the Create option to create your own template view the Default table view or any customized table view Create When you select the Create option a Table View Settings dialogue will appear as shown below listing the parameters that will be included in the columns of the spre
132. Default Apply OK Close A Stiff plot will be created for every selected sample in the active list Before using this option ensure that only the samples you want to plot are selected The following section describes some of the features and options of the Stiff plot that are not covered in the Common Plot Features section Sample The Sample field identifies the active sample s associated with the plot options dialogue If you have several Stiff plots open you can use the Sample field to select and modify the settings for each one To make changes to multiple plots simultaneously simply select all of the samples in the list above using your mouse make the required plot changes then click Apply This is useful for normalizing the axes scales units and general formats in each of the open Stiff plots Parameters frame The Cations and Anions lists contain the parameters that will be plotted on the Stiff plot Existing parameters can be changed by selecting the parameter and then typing in the name of the new parameter in the same field Plot Details 243 New parameters can be added to the list by clicking the button and selecting a parameter from the list of available parameters The new parameter will then be added to the bottom of the list Parameters can be removed from the list by selecting the parameter and clicking the x button The order of the parameters in the list can be modified by selecting the parame
133. EEE SST oO A 96 AGW M CIT AAA An A O 102 Table MiS Wise 102 OE Me ECO PRO PE E O O On O eae A A ET AET 102 Derault srnu a rocio 107 Conama S ea E nd Dan EE E ascents 107 OP UO ai dai led 107 Ani e oo UR O E 107 Options gt ample Detaili sen a coda 108 OPIO Table Ve lana do E nO 109 A A e CO E O A ial esas aadeths 109 OPEIONS Repo S und NAO 109 PeT Meni socera eawecenieioitee abana ead ass castsee aah ae eae eases 109 TRO eenia O acide castes ose O T a lata dies Botan santo erence 110 SOWON SClE CUS Ck ieacite O e EE EP O O ay ade asedsnagstevwiauy 110 SR e o A 110 sn e e o A A 110 Select Associated Samples AOS ais 110 o o A A e e O O OA 111 DIVE O 111 Stations Samples MEDU sonic decana 112 NO eraa A lid 112 CIOE a T E 113 Pty ida 114 Dalt asar ota anta 114 ASS O o dto 114 Creatine NEW Symbols rca deal adds 118 AMO Genere oy DOIS as Ed 119 IAS AO in 120 Representative O07 Odin ad 121 COUNESCICCISE sesenta albo 121 Gotonext selected CL RIGS i a A is 122 Plot NICH alitas 122 SAP o o O Gunes 122 Open COnmeuraiOne at O eee 122 Save CO ITS AION epic teats ccc acelin oda 122 CISC AMPIO susana iii 122 Listor RIOS ui ini 122 Denne Sy mboko LANG crio tia 124 SHOW Sample Dale as 124 lden iy Prot Dalarnas 124 alein a EE is 125 SEEE EPIO Rae ias 125 APIS ia aia 125 Reports MENU 1 sa scees oun oases anemia 125 COT ae AMINE ni dida 126 Mix Samples ni Chet E E ee SON E 126 Water Quanity Standard idas 126 Rock Soutce Deduc
134. Fe Fe 2 Conc005 Conc006 hd Run Select Station List ix Find in ka y Ml 8 15 1992 Ca Na 504 silty gravel 6 1 1993 Ca Na 504 silty gravel Ca Na 504 silty qravel 7 30 1995 Ca Na 504 silty gravel 7 28 1996 Ca Na 504 silty gravel 6 15 1997 Ca Na 504 silty gravel 8 1 1998 Na SO4 Cl silty gravel 8 8 1992 Ca 504 HC sandy silt 6 8 1993 Ca HCO3 51 sandy silt 6 15 1994 Ca 504 HC sandy silt 7 25 1995 Ca HCO3 S sandy silt 8 2 1996 Ca HCO3 S sandy silt 6 6 1997 Ca HCO3 S sandy silt 7 30 1998 Ca HCO3 S sandy silt Select a sample from the station list and click the Assign button and then Close All available concentrations from the selected sample will be copied to the Conc column in their original format 364 Chapter 6 Tools The Charge Balance combo box allows you to select an element that will be used for calculating the charge balance Please note that only the active PHT3D components will be used for the PHREEQC simulation Therefore an AquaChem sample that is perfectly balanced but includes species which are not active in PHT3D still needs to be balanced All available active PHT3D species will be written to a PHREEQC input file and the charge balance is calculated as well as redox species e g Fe 2 Fe 3 from total Fe All results are read back in mols L column in the grid immediately shown below You may edit the concentration column manually however yo
135. Files 397 The Save Solution as allows you to save the composition of a simulation by creating a new reaction These new elements can then be used as input data for subsequent PHREEQC simulations Each of these new elements must be identified by a unique number that is not already in use If you specify a number that is currently in use the new element will overwrite the old element The reaction will be added automatically to the input file To verify this click the Input File tab at the bottom of the dialogue NOTE The add reaction option does not calculate an equilibrium status It will only dissolve the specified amount of chemicals in the given solution Therefore you may enter any valid chemical formula into the phase or formula grid The following example demonstrates how to add a reaction Example Follow the steps listed below to specify the following reaction Dissolve 0 1 moles Calcite and 2 0 moles Halite NaCl in pure water e Select Tools from the main menu then Modeling and then PHREEQC Basic from the main menu The PHREEQC Input dialogue will appear and the General tab will be active e Click beside Step in the Navigator tree and you will see Solutions e Select Solutions e Add pure water as a solution by clicking Add pure Water below the active solutions frame e Click Step from the Navigator tree and right click on it e Select Add Forward Model and then select Add Reaction to add the First Reaction
136. H x 1 Mw Sample Depth 2 Mw T J Mw d Mw 5 Mw E Wut 7 Mwl H Mw AN ESA 11 Hw 12 Mw 13 Mw 14 owt 15 Hw 1 15 Mw 17 wl TA Mw 19 Mw 20 Mw 21 Mw 2a Ma 25 Mw H Mw 25 hws 26 Mw 27 Mw Coo Ob OSs oo Oo OS 5600050050505 mb TO O O OOO OOO OO O OSO OCO OG GOGN G u G COGO DG GG OOGO G G amp E un Am L coopco oto Bo Moo Foo oc oook oo oo D nn en ne OO O O OOO OCO G IA A A EL i E Y a a a a a M y a IS TT TI 200000050 Ss oe O D oe BGG SGG GGG 5000 5005050050 mj mp Sa my s A g sd Mie a EA s d mg S 000000 Export Delen Dupkcere New Plot Er Close The first 9 rows of the results table display a summary the input options used for the outlier test These options are defined under the Options tab The rows below contain the results of the outlier tests In the first section it contains the station and parameter as well as the checks for data completeness Following this section are the various tests depending on whether they are selected in the output options The complete set of tests include e Dixon s Extreme Value Test e Discordance Test e Rosner s Test e Walsh s Test A description of these tests together with directives for the calculations can be found in the USEPA report QA G 9 gt Guidance for Data Quality Assessment If you would like to check the statistical test results double click the respective row and you will be deferred to the Station
137. Master Table e Aliases e Lookup Tables e Water Quality Standards e Ranges e Thermometers and e Calculations 3 11 1 Parameters 138 The Parameters tab allows you to modify the data structure of the current AquaChem database project by adding or deleting parameter fields from each of the four parameter categories The Parameters tab can also be used to modify the attributes of each parameter e g Display label Internal name Molecular weight Charge Units etc or to change to order in which the parameters are displayed in the Sample Details window In an AquaChem database there are several categories of parameters e Station Description Parameters e Sample Description Parameters e Measured Parameters e Analysis Metadata and e Modeled Parameters Mandatory parameters are highlighted in yellow A detailed description of each parameter category follows below Station Description Parameters These are parameters which contain general information about the station This data is entered once for every individual station The station can then be assigned to a single sample or multiple samples Typical parameters for the stations are station name ID location area X Y coordinates elevation and well depth Station Description parameter values can be text or numbers An AquaChem database may contain a maximum of 255 Station Description parameters Chapter 3 AquaChem Menu Commands Sample Description Parameters These ar
138. Mol The AquaChem Database 141 142 e Solubility e Valence e CAS Registry Number e Unit e Format A Modeled Parameter requires the following Parameter Details e Internal Key e Form Label e Description e Formula e Formula Weight g Mol e Valence e Unit e Format NOTE It is not necessary to have values entered for each field for each parameter However for reports and plots it is recommended that you enter as much information as possible The following is a brief summary of each of these Parameter Details Internal Key This is the internal name defined when the parameter is first created once a parameter has been created the internal key cannot be changed Form Label Display label assigned to the parameter so that it can be distinguished in the Sample Station Details window and other AquaChem windows and dialogues Description Brief description of the parameter This information is entered only in this location and is designed to provide the user with a quick reference This field may remain blank if desired Length Set the character length of the field Formula Chemical formula for the parameter List of Values Allows you to create a unique pick list for this parameter To edit the list of values click the EX button in the List of Values field When editing the respective parameter in the sample or station window only the predefined values can be selected from a combo box Formula Weight Formula
139. New Symbols and Auto Generate Symbols above 3 6 7 Show Sample Data If this option is selected AquaChem will display a window with the data for the selected sample Simply click on a sample point from the plot and the Info data dialogue will appear Each time you click on a new sample point the new data 1s loaded into dialogue An example 1s shown below NOTE You may need to re arrange the positions of your windows in order to see the sample data dialogue D Program Files AquaChem50 Demo agc E E Fie Edit View Filter Samples Plots Reports Tools Window Help OEPS a DlA txa FT BBE S vp Sample List 30 Active Samples pp intouw a 95 4 86 7 13 6534 273 600 Annanenennsansnnnsnanennannsed 1 7 0 2712 7 100 MEE 1 8186 22 100 2 4796 151 300 0 2257 8 000 Stations Samples Filter Selection A ID SAMPLEID WATERTYPE SAMPLE_DATE STAT 24 OW 4 94 26 OW 4 96 2 OW 4 97 ol AA ood Ca 504 Ca 504 1 Mw 1 92 CaCO3S04 8 15 1992 Mw 1 820 122917 590 000 2 Mw 1 93 CaNa SO4 CHC03 6 1 1993 Mw 1 3 Mw 1 94 CaNa S04 CI 6 15 1994 Mw 1 4 Mw 195 CaNa S04 CHHCO3 7 30 1995 Mw 1 5 Mw 1 96 CaNa S04 CHHCO3 7 28 1996 Mw 1 6 Mw 1 97 CaNa S04 CHHCO3 6 15 1997 Mw 1 7 Mw 1 98 Na SO4 CHHCO3 8 1 1998 Mw 1 8 Mw 392 Ca S504 HCO3 8 8 1992 Mw 3 9 MW 393 Ca HCO3 504 6 8 1993 Mw 3 10 Mw 3 94 Ca S04 HCO3 6 15 1994 Mw 3
140. O4 Cl 61 1998 Ca Ma 504 CI HCO3 8481992 Ca S04 HCN3 3 m This feature is convenient when handling a large dataset consisting of many samples from multiple stations By marking manually one or several samples per station as representative you may later filter these samples much more quickly when creating plots comparing all stations where the selection of all samples would make the plot confusing When you perform a search or calculation you may choose to use only samples in the active list which are representative of each site e To enable this option choose Sample gt Representative gt On e To disable this option select Sample gt Representative gt Off or manually remove the check mark in the Sample Details window NOTE The Representative menu item is only available when you are in the samples mode 3 5 8 Count Selected This menu item counts the number and percentage of records selected in the samples table AquaChem x Lal e Y 6 of 30 records are selected 20 0 Stations Samples Menu 121 3 5 9 Goto next Selected CTRL S Use this menu item to navigate highlighted records in the sample or station tables 3 6 Plots Menu The following section provides a brief summary of the commands in the Plots menu For more details on the AquaChem plots and the plot options please refer to Chapter 4 3 6 1 New This item allows you to create a new plot See Chapter 4 Plots for more details 3 6 2 Open Conf
141. OC exists in table D_Station but is not defined in the parameter metadata table Do you want to create an AquaChem parameter metadata record to Fix this problem Yes Mo This message will show when there are duplicate field names in the station table and the sample table If your HGA database already contains chemistry data 1t 1s likely that this message will show Simply click Yes and AquaChem will fix the problem Now that the tables have been successfully linked any changes made in one application will show in the other For example if you modify a station name in the AquaChem station table this change will also show in the HGA station list and vice versa Please note that AquaChem is now accessing data from a SQL Server database This means that the SQL Server must be running and you must be connected to the server in order to access its data Note After linking some of the linked fields e g sample_id may not show as visible in the station and sample tables in AquaChem To make them visible go to View Options and add the fields in the sample station list options Import Linked Tables File Menu If you are connected to a HGA linked SQL Server database you can use this option to covert the linked tables to a MS Access database format aqc This allows you to use the database without a connection to the SQL Sever When this option is selected the following message will be shown T11 AguaChem This utilit
142. Outlier Test Of x Input Description New Configuration Show Analyzed rows only Before you run the actual trend analysis with Show Percentile Lines potentially hundres of stations and Percentile parameters you should first explore the Show Dixon s Test 3 25 Show Discordance Test lt 50 Show Rosner s Test gt 25 ND Method IND Factor OoOo o o MinPorts E Confidence Test for Normality lt 50 points Studentized Range test Test for Normality gt 50 points Studentized Range test Confidence Normality test 50 Configure the symbol used in the time series diagram Input The input options allow you to configure various input parameters for the normality tests Each option 1s described briefly below Title of test configuration A description of the outlier test configuration ND Method The method for handling non detect values ND Factor The factor by which all non detect concentrations are multiplied or constant value that is assigned to all non detect concentrations Max ND The maximum percent of non detects allowed in the dataset If this threshold is exceeded no test will be performed Historic ND For long time intervals the detection limit method may have changed ignore between early and recent data more recent detection limits are often lower When multiplying non detects by a factor the data may become biased Chose a ratio of historic modern MDL above
143. PRN TXT CSV OUT Microsoft Excel spreadsheets XLS and Microsoft Access databases MDB The imported time series data can be then plotted independently on time series plots and compared with chemical data To import non chemical time series data select File gt Import gt Time Series Data from the AquaChem main menu The following dialog will appear on your screen Import Time Series Data xj m Datasource File Preview data Legend 100 Precipitation 200 Precipitation 300 Precipitation 11 4 96 200 Precipitation 1 5 97 100 Precipitation 1 6 98 300 Precipitation Selecting the Source File Select the button File field to specify the desired source file A preview of the data will show in the Preview Data table below Please consider the following when importing time series data e The source field must contain the following columns Date Value and Legend The Date column contains the dates for each measurement in MM DD YY Y Y format The Value column contains the measurements of an attribute e g precipitation water levels etc The Legend column contains a descriptive label for each row which will be used for showing on plot legends e g Precipitation Water Levels and for distinguishing groups of data within the same time series table e Each column in the source data should have a header row e g Date Value Legend Chapter 3 AquaChem Menu Commands File Menu e Any ro
144. Parameters Col Source File Source Unit Aquachem Factor if m 8 Elevation mal ee T m uS om mg g cm mgl SamplelD StationID Location Geology Sample Date m Y Elevation pH Temp Sample _ Depth Cond e Cr Cs Cu de Density Dissolved Oxygen Close Eh Ethylbenzene F Fe e Double click in the grid cell under the Aquachem column and a combo box will appear listing all of the available parameters in your AquaChem database e Select the appropriate parameter to match to the import Source File column This will correctly link the parameters in the source file to the parameter names in the AquaChem database template e Ifthe parameter to be imported is not included in the database it may be created prior to importing Select lt create gt from the available list An AquaChem database parameter will be created for every Import parameter that has been mapped to lt create gt when you click the Next button You will be prompted to enter the required information for each parameter to be created in such way 57 58 e Repeat this step for each parameter in your source file which has not been correctly mapped to an AquaChem database parameter Hint If the field names in the file are identical to the field names in the AquaChem database template file the parameters will be mapped automatically to the AquaChem column Therefore if you format your source file correctly prior to imp
145. Plotas Graphics File ida 39 CEA REDONIS aa 40 Parametere tocados 40 STALSOS TaB A A o 42 60615108 1 tao ni aaa 42 Data tina 43 DAVIN SRE POMS isis 44 Pr REPONS is 45 3 AquaChem Menu Commands eesseecsssecccssecccosececscecccssececsseeeesse 7 ENEE A TET 47 TS 50 CN OSS aeae A E E tee teten es 51 Sare RN NO 51 AVC O A ests eases a caeatnceeaedaeeeame ecient sows naneia ae eae 52 HOP A E E E E E 52 SAIMPle S FAL ONS a a E N AINE 52 A AA O a a E 64 PpO hr lisiaia 66 A o E Po EEE E E E E 67 ESRI Shape O E EE 67 DY NCA a A E E OTER AE EAEE cg ore E AET EE SE A E ENN AE EE T 69 MODE O Wes a N aRuae 70 RULE TIE ss doo T2 A a a E 74 Remote Database greca a el gc do wlee ans elecs cinta anen dete owlad auasioeleca ieee 75 ink TO REMOS Dai cia 75 impor Linked Tab leS aa TI PAn erea E E E E 78 Template DSN eanan ie ao 78 Template Desisner Intern Ce cansar vn a aa aT A AAN 78 Template Destenen CONOIS eisirean a at aa a e aa EE 80 Ereatime New Templates Example dico eric sad 82 Pror nC ach aaah tats a a sesame eceadaentame eet 87 A A E O e Te O A tonsa Osea sauna laces af TS 88 PS ds 90 PARBECO armas no iii 92 NONE ES e Ro 93 Database aa ii 94 A AA EIA EA A E E cans ee EA E ORE ie ee 94 FETE IVS MU nad aa 94 E ieee ene OR et a OE ESAE EE Oe a ne ee OR aE on eC AA ane Sees ec ener 95 A ee eee ee eee eee 95 Pat ido e a a esate 95 Repita ees habeas henatnreteea ate Miner Aaoataenee eee 95 101 6 Aen ee WENE te oR re a ER tc IS
146. Press the Select button and the parameter s will be added to your template If the parameter that you want to add is NOT available in this list then e Click the button in the lower left corner The AquaChem Database New Database Parameter El of the dialogue and a New Database Parameter dialogue as shown to the right Hew Parameter Name will appear IN ew Parameter Type in the name of your new parameter It is important that the name for new modeled parameter matches the names used in the PHREEQC thermodynamic database for phases minerals or species When selected from the list this will ensure that OF Close 145 146 the names are matched successfully This name will be used as the Internal Key Form Label and Description for the new parameter e Click OK and you will return to the Database options dialogue e Proceed to fill in the required Parameter Details for this parameter NOTE Parameter names should contain numbers and letters only do not use any other characters and or spaces in the parameter names Upon returning to the Parameter list you must then enter the remaining required parameter details including the description units formula format etc All measured chemical parameters should have a formula weight specified If you do not know the molecular weight of a chemical parameter press the Calculate FMW button below the parameter details and AquaChem will read the formula from
147. Preview tab is read only File Menu 73 Export to KML file q E A A A 80 77046 OU 77046 OU 77046 OU 77046 OU 77046 OU 77046 20 77046 GU 76062 OU 76062 GU 76062 OU 76062 OU 76062 GU 76062 00 76062 20 76177 43 47136 Miat 4347136 Mw 43 47136 Miat 4347136 Mia 43 47136 Miat 43 47136 Mw 43 47136 Miat 43 47 BEE Mi 2 43 47 BEE Mi 2 43 47 BEE Mi 2 43 47 BEE Mi 2 43 47 BEE Mi 2 43 47 BEE Mi 2 4347666 M w 2 AT ACOTO hius Export Cloze Once you have selected the desired parameters and set the appropriate options click the Export button to generate the KML file Upon exporting you will be prompted to open the file in Google Earth If you have Google Earth installed click the Yes button to open the KML file If you do not have Google Earth M click the No button The file can be imported into manually into Google Earth by selecting File gt Open from the Google Earth main menu PDF File This option allows you to export Plot reports to PDF file format Note This option is only available when the Print Options window is shown on your screen To export to PDF file format Create the desired plots Plots gt New or open a saved plot configuration Plots gt Open Configuration Select File gt Print from the main menu The Print Options window will appear on your screen Configure the plot report as desired using t
148. Printing and Exporting Plots 203 DR Print Options File Edit View Filter Samples Plots Reports Tools Window Help JGeses Seei4atx TF EBRBEBS vb 3 2 Ve atk Available Plots Box and Whisker Time 1 e 12 oj a 9 Durow 3 Bork hither Time Axis Legend a Upper Left Corner Visibl IV Visible x is 17 Page Layout Jus Letter Portrait y El Plots per page E my Description Test Project Waterloo Project DESCRPTON Tesi Proleci PROJECT Uitstertoo Protect PROJET MO 1113 E Pour Glenz DATE Wey 31215 Refresh Print Close Once you have entered the descriptive information for the plot press the Refresh button to refresh the print preview When you are satisfied with the print layout simply click the Print button in the lower left corner of the window select File gt Print from the main menu or click the Ss icon Alternatively you may select Edit gt Copy from the main menu and the plot along with the print template can be copied to the clipboard and pasted into an external application To return to the main AquaChem window click the Close button 4 5 Plot Details This section describes each of the AquaChem plots and the options available for each plot 204 Chapter 4 Plots 4 5 1 Box and Whisker The Box and Whisker plot displays a statistical summary of any measured database parameter s It is composed by a central box showing the spread
149. Reactions such as heating evaporating dissolving or precipitating minerals can be conveniently simulated in step wise simulations with all model parameters calculated for each step Once the PHREEQC input files have been prepared the simulation can be launched directly from AquaChem When the PHREEQC simulation is completed you can copy the results from the spreadsheet view and paste these into the Sample Details window for each individual sample This will allow you to do further processing and analysis such as plotting reporting and querying NOTE Before using PHREEQC you must ensure that you have defined the location of the PHREEQC exe executable and PHREEQC dat files This can be done in the PHREEQC Preferences dialogue available in the File menu For more details on designing a PHREEQC input file please refer to Chapter 7 Geochemical Modeling with PHREEQC Basic 6 4 6 PHREEQC Advanced Modeling This option allows you to run advanced PHREEQC simulations using either PHREEQC Interactive or PHREEQC for Windows The PHREEQC version that is loaded will be dependent upon the exe file which 1s specifed in the Preferences dialogue as shown below Files and Folders Thermodynamic database C Program Files 4quaChemS1 SPHREEGC dat El PHREEQC Executable C Program Files 4quaChemSlAPHREEOC exe Executable for USGS Graphical User Interface PHREEQCI or PHREEQC for windows D Program Files USGS Phreege
150. SA Schoeller 2 Vis Unit meq A y Format E Plot Title El V Legend E Symbols El V Show Grid Concentration mg l NG cA NA CL Dit HCO3 Parameters Set Default Apply OK Cancel Chapter 4 Plots X Axis frame Customize the list of parameters to be plotted New parameters can be added to the list by clicking the button and selecting a parameter from the list of available parameters The new parameter will then be added to the bottom of the list Parameters can be removed from the list by selecting the parameter and clicking the x button The order of the parameters in the list can be modified by selecting the parameter and using the or El buttons to move the position of the selected parameter Parameters can include ratios sums or differences Na Cl Ca Mg Cl SO4 Simply manually enter these operators in the parameter field Click the El button beside Format to set the axis options Y Axis frame The y axis for the Schoeller plot is concentration of the chosen parameters The Unit combo box will allow you to choose the appropriate units If ions are portrayed in a Schoeller plot then it is recommended to use the meq l unit since it allows to compare directly the ion ratios Click the E button beside Format to set the axis options Plot frame Click the a button beside Title Legend and Symbols to customize their respective settings Check the Show Grid box to display the gridlines on t
151. Sample Details window is a read write window which means data can be entered saved and read from this window Individual samples can be viewed and edited using this window To load this window for one of the samples in your active list you can e select a sample from the active list and double click the left mouse button on it OR e select a sample from the active list and press the lt Enter gt key on your keyboard OR e select a sample from the active list and click Sample gt Edit from the main menu OR e right click the sample from the active list and select Edit An example of the Sample Details window is shown below 12 Chapter 1 Introduction to AquaChem To enter data in the Sample Details window simply double click in the desired field and type in Sel Sesion the appropriate information Alternatively data can be imported into your database using the Import feature see the File gt Import section for more details Parameter Value Miw 1 92 8 15 1992 Analysis Date Project Water Type Ca Na 504 CI short Watertype Ca SO4 Comment The Sample Details window is separated into two frames the top frame includes general details on Sample is representative for this site the sample Sample and Station tabs and the Measured Calculated Modeled bottom frame contains the Measured Calculated gt _ nn Modeled
152. Searches for strings that use the operator return exact matches whereas searches that use the LIKE operator return matches that contain the substring you have specified in the Value text field Searches for character strings are not case sensitive e Enter the corresponding parameter Value The units for the parameter value will be read from the Database options for the selected parameter e Press Apply 96 Chapter 3 AquaChem Menu Commands Result meta data A meta data search allows you to search for result meta data e g all samples where the method detection limit of mercury is above a given value An example of useful meta information 1s also whether the results originates from a filtered or unfiltered sample The meta data search allows you to quickly search for all samples having calcium concentration results from filtered samples When you select Result meta data search the following fields will be presented xl Query Type Result meta data search Search for Result Metadata Parameter Metadatahield Operator Value r r Save Clear Apply Close The set up for the meta data search is very similar to that of a simple search with the exception of the extra field Metadata field which allows you to select the appropriate meta data To run the Result meta data search e From the Type combo box select Result meta data search e Select the desired Parameter Metadata and the Operator e Enter the c
153. Stiff Diagram will present different options to customize the chart 225 224 Plain Symbol The Plain Symbol type will plot the symbol shapes sizes and colors as they are defined for each sample group Press the El button beside the field to access the Define Symbol or Line dialogue for viewing or modifying the symbol settings for the database Proportional Size Symbols The Proportional Size symbol type will plot the defined symbols at each sample location with a symbol size determined by the value of a selected parameter The sample values for the proportional parameter will be used to determine the radius of the symbol at each sample location e g samples containing higher values of the proportional parameter will have a larger symbol radius To change the proportional parameter type in the internal name of the desired parameter in the Parameter field or click the button and select another parameter from the list The Radius field is used to set the minimum and maximum symbol radius in points The minimum symbol radius corresponds to the Lower Limit value of the proportional parameter while the maximum radius corresponds to the Upper Limit value Use a non zero minimum radius to plot symbols at sample locations containing very low values of the proportional parameter The symbol radius at each sample location is determined using a linear interpolation between the Upper Limit value and the Lower Limit value Proportional G
154. Tables menu displays the available AquaChem tables containing useful hydrochemical information Look Up tables allow you to store and retrieve any useful information from within the AquaChem environment The tables are created using MS Access and are saved in the Aquachem mdb database These new tables can then be displayed and searched in Aquachem NOTE You need the MS Access environment in order to create or import tables you want to make accessible in this way AquaChem only allows you to visualize search and edit the data 344 Chapter 6 Tools The first three tables are used by AquaChem for internal calculations and can not be modified or removed e Degradation Rates e PHREEOC Phases e Periodic Table e Water Standards e Time Series The remaining three tables are examples of user defined tables e Links e Organic Compounds e Preservation Methods These tables can be removed by selecting File from the main menu and then Database Lookup Tables dialogue These tables are used for lookup purposes and are read only You may create up to ten user defined tables All other tables may be defined provided you have MS Access2000 development environment The Demo database includes two example Look Up Tables which are meant for demonstration purposes only and do not represent a complete dataset They provide an example of useful data which can be used in an AquaChem project You may create your own tables which may be used for a specif
155. You also may not edit values in the cells that are assigned formulas e g a ratio of one parameter to another or the calculated electroneutrality hardness sum of cations etc You may print the table view by pressing the Print button at the bottom of the window or select Print from the main menu Chapter 3 AquaChem Menu Commands Select File gt Save from the main menu to save the table view the file may be saved in TXT CSV or XLS format To return to the main AquaChem window press Close Default The Default command will load a default Table View with default parameter settings Contaminants The Contaminants command will load a Table View with common contaminants 3 3 2 Options The Options command will load the options dialogue for the current AquaChem window There are options available for the various AquaChem windows The options will be different for a plot table view active list and the Sample Details window Each of these is explained below The same function is performed by the Options icon on the toolbar Options Active List View Menu The active sample station list can contain any sample station description parameter from your database To edit the parameters in the active list select Options from the View menu alternatively you can press the Sort button at the bottom of the active list window This dialogue allows you to add remove the xj parameters which appear in the active list of a
156. a ees antes sn eset 252 X Axisand Y Axis PaCS ata 232 PIOU TEAING nadas 252 Common Report Eat 255 Comparte amplio csi dd 258 IV UA Ke Samples aer 261 Water Ouah Standards iaa 264 Hardness Dependent Standards cccccocoocccncnnnnnonononcnnnnnnnnnnnnancnnnnnnnnnnnnannnnnnss 265 Ereatino a New SLAIN aN gcse asics sins dde tia 266 Rock Source Deduci O pinraral ra Gawtedeanacsdalendastanesssantans 269 AA PP O a 271 Summary STAMSTICS lalala da 271 Correlation Matix sida ias 279 A yS aa ca eoccehe cea eta Ponce EL NO esate CRY Ponca Rn cies 281 Satos A arameo ile 282 OPUS a a 286 LESA AA T N AA 288 Cean PIO ana E EE O a Mates E weonabaeuness 289 Savina ME RESU S s a e Po Con OE O A O seaaa aeedeidatuauanietae 291 Ouer TESUS andate dida 291 ODOTE ui R T E eds 293 ERE L ES EEE O EAA ES E PE O E AE NE SA E E A ae arte E 296 Creatine PloS scad AT nieta 297 Sav nE tie REUS o eto CUNA oe 298 TESTO NORMIANMEY srta diia 298 A A O A O O aS aCe eae ee ee ee 300 Resta alta 301 ire Mi El coa 302 SAVING the Result ls 302 Ale Levels usted 302 ASADOS IAS a E A E AO 303 Thom LEMS ia E ANR 305 TS ONODES a 305 Report IGS IOC i iia 305 General ES Atrea 306 Designing a New Report Example ooooncnnnccccnncnnocnnnnnnnnnnnnnonononnnnnnnnononnnnnnnnncnnnnnos 307 A a sy tawieee Wie ania ai ater a ivactenaahs neue 311 o A bees E A cae IAES AT E NEA AE E A E 311 A A A ones Agnoutsansensnutoes 311 A O PON Po O O E 312 Sample Desonpton ss
157. a new database 3 1 4 Save Database Saves the database or allows you to save the database under a different name and directory The database file is saved with the extension AQC 51 3 1 5 Save as Template This option allows you to save the current database settings to a database template TPL file This new template can be used when creating future databases having the same structure and settings as the currently loaded database The Template TPL file is used only in the initial step to create a database Similar to a word template which you use to create a new word document the document is completely independent of the template after the document is created After the database is created the Template file is no longer needed You may add remove or change parameters and properties all properties are stored in the AQC database itself If you want that new databases use identical settings as your current database Do not delete or rename the Template TPL file since it is the default database template The Save as Template command is only available when a database is open and the Active List window 1s active 3 1 6 Import Sample Stations The import option allows you to import Sample and Station data into your AquaChem database This option is only available when the sample stations list window is the active window The Import routine is separated into four simple steps When you select File gt Import from the main menu th
158. a numerous different plot types For this exercise you will create a simple Piper plot which distinctly shows the four different sample groups For more details on the AquaChem plots and the plot options please refer to Chapter 4 In the Sample Lists Highlight all samples in the list by selecting the first sample in the list and dragging the mouse down the list while holding the left mouse button Sample List 28 Active Samples 28 selected 100 0 k 5 ioj x Stations Samples Filter Selection D Station Date Code _ vv E ex Plots from the main menu then select New and then Piper A Piper Plot Options dialogue will appear with default plot settings The following section describes some of the generic plot options To create the plot using the default plot options click OK The plot should be created similar to the one shown below 33 l0 x P EFF Na Ca HCO3 C03 Cl You can modify the plot options by right clicking on the plot to load the Plot options dialogue If you are satisfied with your plot proceed to the next section titled Printing Plots 2 2 1 Plot Options There are many common graphical features and options for each plot When you select any of the graph types to plot for example Piper plot a plot options dialogue will appear with default settings for all of the necessary parameters and settings For most plot types the Plot Options dialogue contains links
159. abase 3 5 2 Clone Creates a duplicate sample or station In this procedure only the potentially common data among different samples such as sampling data station etc are copied Cloning samples can be an efficient way of creating multiple samples belonging to the same sampling event Stations Samples Menu 113 3 5 3 Edit Opens the Sample Station Details window for the selected sample or station 3 5 4 Delete Deletes the selected sample or station 3 5 5 Assign Symbol The Assign Symbol option allows you to assign symbols to your samples This option is only available when you are in Samples mode To assign symbols to samples Assign Symbol IE Symbol Preview a i e Select the desired sample s in your active list 02 Mw de 03 Mw 3 y e From the main menu select Samples gt ala Assign Symbol 05 OW 4 a x i E Assign Close e The Assign Symbol dialogue will appear and provide a list of the available symbol names and the corresponding symbols e Choose one symbol from this list and click the Assign button This symbol will then be assigned to the selected sample s e To return to the active list of samples press Close To edit the symbol options press the Edit button This will load the Define Symbol or Line dialogue as shown below 114 Chapter 3 AquaChem Menu Commands Define Symbol or Line E Symbols Options Default ka EN Symbol Name on Legend Def
160. aced symbols Font Click the A button to change the label font Position frame Use the arrow buttons to position the labels The label position is updated as soon as you click the arrow button 4 2 Plot Configurations Once you have created the desired plot or combination of Plots Reports Tools Win several plots the Save Configuration option under the Plots menu is enabled This allows you to save the current configuration of open plots and their settings to your database New Open Configuration Save Configuration Close all Plots The configuration includes axis settings selected samples symbol settings etc When you select Save configuration the dialogue shown on the right side will appear prompting you for a name for the Plot Configuration Simply type in a name for the plot configuration Once you are finished click OK To recall a saved plot configuration in the future use the Plots gt Open Configuration option Simply select the plot configuration you desire then click OK This will load Plot Configurations 197 the plot s and their settings When a plot configuration is loaded the sample selection used for this plot will also be reset in the Active List window Aquachem allows for multiple plots configurations to be open concurrently To remove any unwanted or outdated plot configurations simply select the respective item from the list and press the x button Once you are finished cl
161. ach test may be True False or lt N A true result indicates that the dataset can be considered to have a normal distribution according to the respective test A false result indicates that the data cannot be considered to have a normal distribution A lt N result where N is the minimum points required means that there is not sufficient data points to perform the normality test If you would like to check the statistical test results double click the respective row and you will be deferred to the Station amp Parameter tab where the station and parameter are automatically selected for you Here you can select Trend Results from the Show combo box to view the statistical test results Creating Plots Histogram plots can be quickly generated for each station and parameter combination in the results tab The process for creating plots for normality tests is similar to that for trend analysis For more information please refer to Creating Plots on page 289 Saving the Results To Save the trend analysis results select the Export button located at the bottom of the dialog box For more information on the available options please refer to Saving the Results on page 291 5 7 6 Alert Levels TBU 302 Chapter 5 Reports 5 8 ASample Summary The Sample Summary report is formatted differently from the other reports described up to this point This report was designed using the Report Designer as such you have the option of mo
162. adation Rates table available under Tools gt LookUp Tables Half Life After selecting a parameter the Half Life field will be automatically filled in with the appropriate value The combo box to the right of the Half Life field provides options for the Half Life environments Soil Air Groundwater and Surface water for which degradation rates are specified in the database If all rates are known for these environments the list will contain a high low and average half life values for each environment Effects such as dilution transport or adsorption etc are not taken into account with this tool AquaChem includes values for 335 organic chemicals These are taken from the following Reference Howard P H et al 1991 Handbook of Environmental Degradation Rates Lewis Publishers 775 p This tool may also be used as a simple degradation calculator without selecting samples or parameters Simply enter a Half life value manually choose your Problem Type enter an initial concentration target concentration or time period and press Calculate AquaChem also allows you to estimate a chemical s half life based on two or more time concentration pairs Time Unit Half life values in the AquaChem database are saved as hours however you may convert these to days or years by selecting the appropriate Time Unit from the combo box Concentration Unit Allows you to select the concentration units that will be used in the half life
163. add parameters to the KML file When selected the Parameters dialog box will load where you can select one or more parameters in the AquaChem database Please note Coord_Long Coord_Lat and Station ID are required paramters and are selected by default These parameters cannot be removed If you wish to export sample data be sure to add the Sample ID parameter Chapter 3 AquaChem Menu Commands Options The Options tab provides several export options for displaying data in Google Earth Places Title DAD ocumentsAguaChem D emo aq Map Symbol tad cross Symbol Size ft e Show Label Station Export Close Choose the desired station symbology from the Map Symbol combo box When the KML file is opened in Google Earth each station will be displayed on the map using the specified symbol The Symbol Size text box allows you to specify the size of the Map Symbol when displayed in Google Earth Enter a value between 1 smallest and 10 largest Please note the map symbols can be further customized using various options provided by Google Earth itself The Show Label allows you to enable or disable station labels If this checkbox is empty by default station names will not be displayed as labels in Google Earth If this checkbox is checked a station name label will appear beside each station Preview The Preview tab provides a preview the data that will be exported to the KML file The data displayed in the
164. added to your database If the parameter that you want to add is NOT available in this list then Click the E button in the lower left corner of the dialogue and a New Database Parameter dialogue as shown to the right will appear Type in the name of your new parameter this may be a formula or full chemical name This ter El New Database Parame name will be used as the Internal Key Form New Parameter Name Label and Description for the new parameter h ew_Parameter Click OK and you will return to the Database options dialogue Uk Close Proceed to fill in the required Parameter Details for this parameter If you are adding a Modeled Parameter follow the steps below e Select the Modeled Parameters PHREEQC Parameters TTA xl category from the combo box inthe fia p al upper left corner of the dialogue O Press the button and you will see a PHREEQC Parameters dialogue as shown on the right hand side Choose a parameter from the list of avallable parameters To add multiple parameters press the lt Ctrl gt key on your keyboard are El while you select multiple parameters from the source list You ENS may use the Find option to run a query for a parameter name to see if it is available in the AquaChem chemical database Use the combo box at the top of this dialogue to choose from the various parameter categories available in AquaChem Activities Saturation Indices e
165. adsheet 102 Chapter 3 AquaChem Menu Commands Sample Code Sampling Date Station Code pH 2 TOS El Conductivity 0 Temperature 1 Na E Ca Mg Cl 504 HCO3 F Benzene 1 7 Tal Lat lI Tal at BaBe The Parameters dialogue tab can be used to select only those parameters you are interested in viewing editing in a spreadsheet format At the top of this dialogue in the Settings field you will see the name of the current table In the lower half of the Table View settings dialogue you will see the list of parameters as they will appear in the table The order of the 6 5 8 El parameters can be changed by using the top up down and bottom arrow buttons as shown here Parameters can be added or removed from the table view Parameters To add a par ameter Sample Description z a samplelD e Click the ar button in the Table View settings EE dialogue and a Parameters dialogue will appearas pd shown on the right WATERTYPE e Select the Parameter category by pressing the mee El button ED _ Select Close e Choose parameter s from the list that appears e Press the Select button e Press Close to return to the previous dialogue To delete a parameter s simply select parameter s from this list and press the x button View Menu 103 The Unit for the table view can also be changed along with the column Col Title or row titles and the number of digits used to displ
166. alc Density 2H 180 8 2 10 8 e Season 21180 180 526 32 4526 2 2H 2H 2 63 3 16 1150 180 93 9 5924 9 TH 2H fo f4n23 Water Type major ion definition oe T y f Long lons that participate for gt fio meq Default Unit N of the sum of analyzed ions are considered major ions Reference o Short Water type expression holds 1 cation and 7 anion with highest concentration The Calculations tab allows you to set the equation coefficients and parameters that are used in the isotope and geothermometer calculations It also provides information on the various calculations that are performed by AquaChem Isotopes In the Isotopes frame you may define coefficients for several functions for the isotopic calculations With the exception of the meteoric water line all equations have a highly regional character If you want to make temperature or precipitation estimations please find the respective coefficients for your study area There are also parameters for 189 Oxygen 18 and H deuterium equations meteoric waterline altitude isotope and altitude mean annual temperature relations All of these functions are derived empirically The coefficients for the isotope altitude and the isotope temperature functions are regional and should be used only in the area of calibration Indicate the area of application of these functions in the field provided Geothermal Gradient The Geothermal Gradient is used f
167. alculate Sat Indices and Activities menu option To add additional modeled parameters to your database structure you must load the Database options under File gt Database gt Parameters Then select the Modeled Parameters from the combo box and add the desired Saturation Indices and Activities to your database as shown in the dialogue below Chapter 6 Tools sa Database T a EZ Parameters Parameter Groups Aliases Lookup Tables Water Quality Standards Ranges Thermometers Calculations M deled F t o Parameter Details E Le si_Dolomite Internal Key la Cat MA E LS Sea la Ma 2 PHREEQC Parameters fe El si_Gypsurn Find Al aL Fluorite sl Quartz si Calcite al_Aragonite a Dolomite sl Siderite a Ahodochrosite a_Strontiarite a Wiitherite a Gypsurn a Anhydrite al_Celestite sl Bare Ela al al i sl Hydroxyapatite Select Cloze Save Cloze An example of how to Calculate Saturation Indices and Activities is provided below a Example To model a sample from the Demo AQC database Select any sample from your Active Samples List Calculate Saturation Indices and Activities from the Tools gt Modeling menu You will then see a PHREEQC DOS window run in the background Once this is finished load the Sample Details window for this sample then Modeled Parameters tab In this window you will see the
168. ale Minerals Results 5 Miw 1 7 28 1996 Mw 1 96 Ca Na SO4 silty gravel Unit a Parameter C Evaporate mg l CaCO3 Pumprate m3 h Duration days mi mg L _ mg L mg L mg L Calculate Close 354 Chapter 6 Tools This dialog consists of three tabs Sample Minerals and Results Each is described below Sample Sample information is shown in the top grid 1 e station sample date sample_id etc and its corresponding parameter information is shown below in the left grid In the adjacent right grid you can enter values for Evaporate Pumprate m3 h and Duration days If the evaporation value is 0 the calculator will predict the mass of the precipitated minerals based on the pumping rate and duration Minerals This tab allows you to specify the minerals to equilibrate the solution with Equilibrate with Minerals Mineral Formula Barite Calculate Close Simply click the green button to add a new record in the minerals table Click in the mineral field highlighted in the image above and then select the desired mineral from the combobox Click the Calculate button to generated the output values These can be viewed in the Results tab Modeling 355 Results Equilibrate with Minerals Sample Minerals Results Mineral E arite Total Prec Dies during pump interwal g Calculate Close
169. ality Data Analysis and Interpretation CRC Press LLC p 85 5 7 Statistics AquaChem comprises most of the commonly used statistical methods and techniques for the analysis of water samples e Summary Statistics e Correlation Matrix e Trend Analysis e Outlier tests and e Tests for Normality These analyses are available under Reports gt Statistics and are discussed in detail below The statistics used in AquaChem were developed in accordance with USEPA guidelines outlined in the following document Guidance for Data Quality Assessment Practical Methods for Data Analysis EPAQA G 9 QA00 Update July 2000 USEPA Office of Environmental Information Washington 5 7 1 Summary Statistics Statistics The Summary Statistics report calculates basic statistics for all active samples in your database When you select Reports from the main menu then Statistics and finally Summary Statistics from the sub menu the following Statistics options dialogue will appear 271 all The above dialogue allows you to customize your summary statistics report using the available tabs At the top of this dialogue is a combo box which allows you to choose a previously saved combination of settings In the first tab Parameters you must specify the parameters for which the summary statistics are to be calculated Click the i button to produce a standard parameter selection dialogue and choose the desired parameters by highlighting t
170. alized with the values for this sample If you launch the calculator without selecting a sample first then the screen will open with empty fields which you must fill When the fields are ready press the Calculate button You may test how the LSI and RSI react to changes of one or several parameter e g for rising temperature by changing the field values Note that for if the calculator has been initialized from a existing database sample and the Calcite saturation index has been calculated This value will be displayed at the bottom of the screen which may help to interpret the RSI and LSI If there is a major Corrosion amp Scaling Ed Sample OW 2 67171997 Parameter E 15 7 119 7462 124 0 299 361 Scaling amp Corrosion Indices Puckorus Scaling Index PSI Larson Skald Index discrepancy between the empirical indices and the modeled saturation index you should proceed with a PHREEQC simulation on this sample The PHREEQC Calcite saturation index value reflects the sample stored in the database The comparison of calcite scaling indices such as Langelier and Ryznar to the PHREEQC saturation indices should only be verified as long as the original input parameters temperature alkalinity calcium etc have not been changed Once these values are modified the corrosion and scaling indices will be recalculated based on the new input whereas the PHREEQC saturation index will still be based on the initial condit
171. allation CD ROM and in your AquaChem installation folder 7 1 1 Preferences for PHREEQC The instructions in this chapter will be based on the assumption that you are using the PHREEQC executable file PHREEQC exe PHREEQC version 2 8 included with AquaChem By default the PHREEQC batch executable file and the PHREEQC thermodynamic database files are automatically installed in the default folder C Program Files AquaChem If you have installed AquaChem in a directory other than the default installation directory or if aquachem is not yet linked to PHREEQC the Tools Modeling PHREEQC Advanced option will be inactive greyed out on your computer and you will need to manually set up the link between AquaChem and the PHREEQC thermodynamic database and executable files To do so select File from the main menu and then select Preferences The following Preferences dialogue will appear In this dialogue select the PHREEQC tab Files and Folders Thermodynamic database C Program Files 4quaChenS1 SPHREEGC dat El PHREEQC Executable C Program Files AquaChem5 SPHREEGC exe El D Program Files US 65 Phreego Interactive 2 12 5phreegci exe El Under the Files and Folders frame press El button beside the Thermodynamic Database field and select the path and filename from the PHREEQC Thermodynamic 312 Chapter 7 GeoChemical Modeling with PHREEQC Database dialogue From this dialogue select either phreeqc dat Wateq4f dat or Min
172. ame Click the button beside Title and Legend to customize their respective settings Use the Show gRid check box to show gridlines on the plot Use the Cation Anion Bars to show the cations and anions in two separate bars 4 5 19 Stiff Plot The Stiff plot belongs to the group of pattern plots see Hem 1985 p 175 It is constructed by plotting the milliequivalents per liter of three or more anions and three or more cations Stiff plots can be used to evaluate the change in water quality at a 242 Chapter 4 Plots single location over a period of time or they can be used to evaluate the change in water quality as the water passes through different geologic formations or different subsurface conditions An example of the Stiff plot and the corresponding Stiff Plot Options dialogue is shown in the figure below stiff Plot Options s UU xi Sample ID SAMPLEID LOCATION WATERTYPE SAMPLE_DATE a 1 MWw 1 92 Waterloo Ca Na 504 Cl 8 15 1992 n Stiff Sample OW 4 96 9 lol x OW 4 7 12 1993 2 MW 1 93 Waterloo Ca Na SO4 ClHCO3 6 1 1993 3 MW 1 94 Waterloo Ca Na 504 Cl 6 15 1994 A gt ee se e m Parameters Cations Anions Na Cl Ca HCO3 Mg 504 Ble x ole x Sod Axis Plat Maximum 20 med Title El Fill Style T TT TT TT T TI Labeled Ticks al Color E El mM 16 12 3 4 t 3 12 16 2Dineqh AxesLabels A Patten M M Show X Axis Set
173. ameters in the AquaChem project files You may manually add new parameters delete parameters or change fields in existing parameters Importing Parameters The import file typically contains dozens of chemicals that need to be created manually in your database before the respective values can be imported Often these files have the one value per row format as shown below In this format it is very tedious to extract individual parameter names The Import button allows you to automate the extraction of these parameters and adds them to the chemicals master table and or the current database parameters After pressing the Import button you will see the following screen The AquaChem Database 151 Import to Chemicals Lookup Table XK PAG 345FProposah DATA Lybia sls By Import File Match columns Parameters Import 2145 Field pH 2145 Field Eh 2145 EC at 25 deg 2145 TOS 2145 CO2 2145 Dissolved 02 2145 H25 2145 Temp 2145 Sand Content lata llas m 4 rs Import Eheck Load Cloze First you need to specify the import file by pressing the button The grid below will be filled with the file contents On the Match columns tab you have to match the import file columns to the respective column in the chemicals master table The CAS number and the parameter name are mandatory Import to Chemicals Lookup Table E D ATEMPstechsuppicry_D ata All esxpri_4quaChem xls E
174. amp Parameter tab where the station and parameter are Chapter 5 Reports automatically selected for you Here you can select Outlier Results from the Show combo box to view the statistical test results Creating Plots Statistics Trend analysis plots can be quickly generated for each station and parameter combination in the results tab In the results tab scroll across to the end of the results table so that the last column is visible This column will contain a selectable box in each cell Select the desired rows to be plotted lolx Sinine amp Pammetera Options Recut Settings zist 0s Stal dite Erid date Hin esi Dala aggegalon Min Poing Mam MDS aked Correci n fir HD method ND Fesctor f Hur 1 3 F 5 E 7 a 3 10 11 12 13 14 15 15 17 18 14 20 2 3 u _ ah En 4 Select Posomoirs Shatin gt Lm Hey Ordinal Lower Limit Upper Limit Aiesa Fat 2002 Standard imbrrs r Slope Midinate Est 2012 Standard ind 455 0 01301 0 0134 intresting 1020 WA Mesa 0101363 455 7 1020 HAA zar AT 0 00107 no ered 11 56 NA UE AE 26 1255 HAA 10 55 noaa 00001015 no bend ERI MA ama Ones 116 Rae HA 1023 0 106 0 0064 no end 14231 MA 0164 ggz 475 5 1415 4 HA 16 DFS 0 271 no lend VALS MA 0155 COEL
175. an overview of the modeling capabilities of PHREEQC and an introduction on how to create PHREEQC Input files using the basic version of PHREEQC included within the AquaChem interface Here you will find an introduction to the AquaChem Interface to PHREEQC PHREEQC Window Layout Creating PHREEQC Input Files and Running PHREEQC Simulation AquaChem uses the batch version of PHREEQC which allows to integrate this model seamlessly into AquaChem For details on the Graphical User Interfaces PHREEQC I or PHREEQC for Windows please refer to the User s Manuals included with these programs Or for a basic description please refer to PHREEQC Basic section in Chapter 6 7 1 AquaChem Interface to PHREEQC PHREEQC is a computer program for speciation batch reaction one dimensional transport inverse geochemical calculations and much more For more than twenty years the USGS s PHREEQC has been the proven standard for aqueous geochemical modeling PHREEQC is derived from the FORTRAN program PHREEQE As the name implies the original FORTRAN code has been entirely rewritten in the C programming language and this new version has eliminated many of the deficiencies and limitations of earlier version of PHREEQE while adding many new powerful analytical capabilities In the past years the authors of PHREEQC have not only added many more powerful features to the program they have also implemented two very easy to use interfaces for writing input f
176. and 19 O 6 1 1997 Ow 297 Na La CISC silty sand 19 O 7 24 1998 OW 2 98 Na Ca Cl SC silty sand 19 O 8 8 1992 MW 3 92 Ca 504 HC sandy silt 20 O 6 8 1993 Mw 3 93 Ca HCO3 S sandy silt 20 O 6 15 1994 Mw 3 94 Ca 504 HC sandy silt 20 O 7 25 1995 Mw 3 95 Ca HCO3 S sandy silt 20 O 8 2 1996 MWw 3 96 Ca HCO3 S sandy silt 20 O 6 6 1997 Mw 3 97 Ca HCO3 S sandy silt 20 7 15 1992 0Ow 492 CaSO4 sandy grave 21 O 5 25 1993 Ow 4 93 CaSO4 sandy grave 21 O 5 23 1994 Dw 4 94 CaSO4 sandy grave 21 O 6 12 1995 Ow 4 95 CaSO4 sandy grave 21 7 25 1996 OW 4 96 CaSO4 sandy grave 21 O 571571997 Mw 4 97 Fa 504 sandu orave 21 n The first column in these windows will always contain an ID value each sample and station in your database will have a unique database ID value This allows AquaChem to manage the data and perform internal calculations NOTE The internal database ID value cannot be edited nor can this column be removed from the active list This ID value is automatically created when you create a new sample or station In addition to the ID column there will be columns containing sample or station description parameters These columns can be modified and the sorting options can be modified as well For more details on sorting the active list please see the View gt Options Active List section in Chapter 3 The bottom of the Active Sample Stations window contains the following three buttons The Sort button will loa
177. and Description tabs parameter Uni ett w Temperature 1E 14 8 Data can be entered for the Sample tab at the top Heg of this window and in the Measured and DO Si 32 Description tabs in the bottom half of this 158 co ee window Under the Measured Parameters tab you a 72g will see the label Parameter Group with a F EEE E corresponding combo box This allows you to K 09 15 a select different groups of Measured Parameters and focus on just desired groups for example you may want to view just Anions or Cations The Show analyzed values only group will hide all parameters for which there is no data recorded and display only those samples which have measured values Parameter groups can be created and edited in the File gt Database screen using the parameter group tab dialogue For Sample Station or Measured Parameter you may also right mouse click on a grid cell in order to view the Parameter Details The Parameter Details window displays all the meta data available for the selected parameter including description formula weight and the CAS Registry number The Calculated tab contains function values based on measured data from the current sample These entries cannot be edited this data is read only However you may define which of the available AquaChem functions should be displayed and what unit is to be displayed e g for hardness on this tab using the Sample Detail Options The data in the Modeled tab is obtained from
178. andard 1s provided with your installation and can be imported into AquaChem e US EPA National Secondary Drinking Water Regulations EPA 810 K 92 001 July 1992 e Canadian Council of Ministers of the Environment CCME Canadian Environmental Quality Guidelines 2002 e Health Canada Guidelines for Canadian Drinking Water Quality 2004 The AquaChem Database 159 For more details on these standards please see the website links below WHO http www who int water_sanitation_health dwq gdwq3 en CCME http www ccme ca publications can_guidelines html US EPA http www epa gov safewater mcl html Health Canada http www hc sc gc ca hecs sesc water dwegsup htm NOTE The Water Quality Guidelines tab in the Database is used to edit the guidelines available to the project To select which guidelines are used in the project use File gt Preferences To specify which Water Quality standard should be used for your database you may do so in the Preferences dialogue available under the File menu Select the General tab and in here you will be presented with a combo box displaying the available Standards If the above mentioned standards are not sufficient for your project needs you may create a new set of standards as explained in the following section Creating New Water Quality Standards To create a new water quality standard follow the steps below e If you have not already done so open the Database options dialogue File g
179. ange the parameters involved in these calculations TEEI You may however edit the name of the ial function or activate deactivate a function Deactivated functions will not appear in the list of functions within AquaChem For functions that can be expressed in different units e g hardness as f g mg Na Ca Cl SO4 Function Unit L CaCO3 you may specify the default q A 5 f Cati el unit a Cale TDS ma To edit the name of the function press View gt Options when the Sample Details _ Calc Density g cm3 window is active and edit the options under the Functions tab Eem mg l AquaChem includes a number of common calculations for determining common geochemical parameters Each of the available calculations functions is G a aj al explained below Calculated Alkalinity Acid neutralizing capacity Generally equal to the concentration of 20037 HCO3 0OH H Calculated Density Calculated density based on the partial molal ionic volumes This value is calculated as follows 1000 pe ad D 1000 where vis the molar volume v X n v __ n is the concentration in mmol l of ion 1 and v is the partial molar volume at 25 C Partial molal ionic volume coefficients are from Owen and Brinkley 1941 and for more details see Hounslow 1995 p 58 The AquaChem Database 173 174 Calculated TDS Total Diss
180. ant to display a label Click and drag the mouse pointer to select the stations in a continuous list or hold down the Ctrl key to select individual samples When the Labels dialogue is loaded any samples that are currently selected on the plot or in the Active List will be highlighted for you Parameter frame If you wish the labels to be displayed only for the selected samples click the radio button beside Assign parameter result to selected samples only Otherwise leave the default setting of Assign parameter result to all samples Use the combo box to select the parameter that will be used as the label As soon as you do so the labels will be displayed for selected or all samples Edit Label frame You may use this frame to customize a particular label or create a custom label for any sample To do so select a sample from the grid at the top of the dialogue If this sample already has a parameter label it will be displayed in the Label field If this sample has no label assigned to it the Label field will be blank 196 Chapter 4 Plots Label The label text 1s normally filled automatically from a database field You may however edit this text or even enter all labels manually Visible Use this check box to display hide the specified label for the selected sample s Connecting line to Symbol Use this check box to display hide a line connecting the symbol with the label The connecting line is useful for densely pl
181. apter 5 Reports Historic ND For long time intervals the method detection limit may have changed ignore gt between early and recent data and more recent detection limits are often lower When multiplying non detects by a factor the dataset may become biased Chose a ratio of historic modern MDL above which you decide to ignore non detects For example if the value is set to 10 and the modern minimum MDL is 0 1 all non detects greater than lt 1 will be ignored Min Points The minimum number of points If this threshold is not reached the test will not be performed Confidence The confidence for normality tests test log normal Select whether you want to run the test on lognormally transformed data Output The output options allow you to configure how the results of the trend analysis are displayed in the Result tab The output options are described briefly below Show Analyzed Rows When performing a batch calculation only display rows where the only data quality criteria have been matched This is useful for tests of a large number of stations and parameters where many records do not reach the data quality criteria e g there are not enough points to too many non detects Geary s test lt 50 Include Exclude Geary s in from normality test Studentized Range Include Exclude Studentized Range test in from normality test test lt 1000 Shapiro Wilk W test Include Exclude Shapiro Wilk W test in f
182. are satisfied with the parameters you must specify a Field Separator This will be the character that separates the parameters in the title of the plot You can use any character as the field separator however the most common are a space hyphen comma or a semi colon Based on these preferences all new Pie Radial and Stiff plots will be titled with the unique descriptive parameters for the individual sample Using these parameters above you can see an example of a Pie Plot which is created with the automatic title option 91 92 o 15 1992 M1 Waterloo The title of the Pie plot uses Sample_Date 8 15 1992 SampleID MW 1 92 and Location Waterloo separated by a comma The Plots tab also allows you to choose in which color the selected samples are highlighted when a symbol is clicked For example if you use red often as symbol color you may want to select a different highlight color in order to distinguish which symbols are selected and which ones are not Symbol highlight color EA E PHREEQC The third tab in the preferences dialogue has options for PHREEQC this controls specification of PHREEQC related Files and Folders Files and Folders In this dialogue shown below you must specify the locations of the PHREEQC Thermodynamic Database phreeqc dat and the PHREEQC Executable phreeqc exe files These files are required for running PHREEQC simulations Chapter 3 AquaChem Menu Commands Files and Folders
183. arge database with many samples it may be convenient to have no link between the graphs and the database in order to increase the speed of the various AquaChem operations Selected Plot Only the data points in the active graph are linked to the database The plotted point is activated turns red color by default and is selected in the sample list This mode is useful if you are working with a large data set and want to focus on just one graph All plots The sampling point of the corresponding sample is activated on all plot windows and on the sample list If you are working with several graphs you can simultaneously identify a sample in all plots by clicking near a point in any of the plots or by clicking on a sample in the active list The sample will become selected in the active list and the corresponding data points will be highlighted in red by default in all the open plot windows If the Table view is open the records will be identified here as well 3 7 Reports Menu Reports Menu The Reports allow you to create a summary of your data from your AquaChem database AquaChem generates seven pre defined reports and also allows you to create your own report templates These reports are all generated in a separate Report window in a spreadsheet view The reports can be printed as is using the Print button on the lower left corner of the window or saved using the Save button The following is a brief summary of the optio
184. ase index Number for the selected sample will be used as the Solution number The Description field is used to identify the solutions The solution description will appear in the PHREEQC input file After you have added a solution you can verify that it has been added to the PHREEQC input file To do so click the Input File tab at the bottom of the screen and you should see the added solution and any corresponding concentrations Adding Pure Water To add pure water as a solution press the dd pure Water button below the list of AquaChem active solutions For certain simulations it might be useful to have pure water as a base solution For example you can simulate a groundwater by saturating pure water with calcite and adding a specified CO2 pressure Solution Properties Once you have added a solution you may want to modify the Solution properties To do so you have two options e In the Solutions frame double click on the appropriate solution from the main dialogue OR e Select the appropriate Solution from the Navigator tree on the left side of your display 390 Chapter 7 GeoChemical Modeling with PHREEQC The Solutions properties frame should appear as shown below Solution Description p 3 8 8 7992 Number E to General Concentrations pH f Constant during reaction Determined by equilibration with phase Charge not recommended Redos f Constant during reaction Determined by equili
185. ates Samples having Duplicates 8 7 12 1998 Delete 7 12 1998 sal 7 12 1998 30 7712 1998 Simply choose a parameter from the list of available parameters by placing a check mark in the appropriate box Only Sample Description and Station Description parameters are available Or to select all parameters place a checkmark beside Match all parameters Then click the Find button AquaChem will then run a query on your database and locate all samples for which the values of the set of specified parameters are identical Common parameters for this utility are site and date The results will then be shown in the lower half of this dialogue Simply select on the samples you want to remove and press the x button to permanently remove these samples from your project database 1f the duplication was introduced inadvertently Highlight Non detects Selecting this option will load a dialogue in which you can choose a parameter Clicking OK in that dialogue will highlight all samples in the Active Samples list that contain a lt sign in the selected parameter value 130 Chapter 3 AquaChem Menu Commands Highlight outliers Selecting this option will load a dialogue in which you can choose a parameter Clicking OK in that dialogue will highlight all samples in the Active Samples list that have the outlier flag selected for the parameter value Highlight Duplicates Select this option in order t
186. ation Index of the selected mineral phase degree of saturation default value 0 SI log IAP KT where IAP the ion activity product for the given material and KT the reaction constant at the given temperature If SI gt 0 then the solution is super saturated with respect to the mineral phase Creating PHREEQC Input Files 383 If SI lt O then the solution is below saturation of the specified mineral phase If SI 0 then the solution is in equilibrium with the specified mineral phase For Gas phases the SI corresponds to the log of the partial pressure Mols Mols describes the maximum amount of mineral phase that can be added or dissolved to reach the specified saturation The default value is 10 mols The constraint on available amount of mols is important if you want to translate measured concentrations of minerals in an aquifer in a PHREEQC transport model You may also set the amount of available mols to 0 making sure that the respective mineral can only be precipitated but not dissolved from the aquifer Alternative phase The alternative phase is added or removed until the first mineral is in equilibrium with specified saturation index For example gypsum may be added or removed to the solution until an equilibrium with the primary mineral calcite 1s reached An amount must be specified for the alternative mineral phase default amount of the alternative phase is 10 moles as specified by PHREEQC The solutions equilib
187. ation data When you create a new 47 database the database template 1s copied to the specified filename and location Choosing a database as a template simply means that you will find the same Lookup tables Sample Station Parameters and Settings in the database as there are in the selected template The AquaChem directory contains two default database templates e Template TPL is normally used to create a new database file AquaChem lets you save and use any valid AquaChem 5 1 database as a template Creating a New Database Follow the steps below to create a new AquaChem database file e Start AquaChem and press Cancel when prompted to open a database Or 1f you already have AquaChem opened close the current open database by selecting File gt Close e Select New from the File menu and the New Database dialogue will appear as shown below New Database E 8 21 xi Save in E AquaChem51 y e 1 Es Save as type Database files agc y Filename z _ Carcel 7 e Browse to the appropriate folder The default folder is the installation folder Program Files AquaChem e Type in the name of the new database and click Save e You will then see the following New Database dialogue 48 Chapter 3 AquaChem Menu Commands New Database l El New Database Mame D Documents4quaChemS ample age Based on Template DA Documents 4qualhemTEMPLSTE TPL e Below the database filename you must spe
188. ation the data is assumed to be normally distributed A 0 25 quantile thus corresponds to the Z value of the normal distribution for a probability of 0 25 N_EXC number of exceedences number of samples that have exceedences for the selected parameter PERC_EXC percent of exceedences number of exceedences for the parameter divided by the total number of samples and multiplied by one hundred N_D number of detects number of samples for which the selected parameter could be detected PERC_D percent of detects number of detects for the parameter divided by the total number of samples and multiplied by one hundred N_DBS number of detects below standard number of values below standard for the selected parameter PERC_DBS percent of detects below standard number of detects below standard divided by the total number of samples and multiplied by one hundred N_DAS number of detects above standard number of values above standard for the selected parameter Chapter 5 Reports PERC_DAS percent of detects above standard number of values above standard for the selected parameter divided by the total number and multiplied by one hundred TSTAT t statistic calculates t statistic for the parameter LCL lower confidence limit calculates lower confidence limit S l a n 1 Fa UCL upper confidence limit calculates upper confidence limit t i TI tolerance interval The tolerance interval is a way of determining a ra
189. ault Auto Select All Unselect All B S S ee aa X Load Preconfigured Symbols Apple Color Schema W Outline Jv Fill e Line Apply Close In this dialogue you can create symbols and symbol groups and define the symbol characteristics The upper portion of this dialogue contains the Symbol Group and the symbols belonging to this group You can create multiple symbol groups for your samples For example you may want to assign symbols based on site however you may also want to assign symbols based on geology aquifer body or another variables To do this simply create a new symbol group define the symbols and assign these symbols to the samples However only one symbol group may be plotted at a time Samples that have not been assigned any symbol of the current symbol group are automatically assigned Symbol 1 of the Default group Symbols Tab There are two default symbol groups included with every new AquaChem database Default and Station The Default symbol group includes one symbol called Default The Station symbol group includes one symbol for each unique station ID that is created in your database Each time a new station is created in your database a corresponding symbol will be created in the Station symbol group the symbol name will be identical to the Station ID To create new symbol groups click E button beside the combo box below the Symbol Group combo box The Symbol Groups dialogu
190. ay the results Limiting the number of digits is useful when displaying function or ratio results Once you are satisfied with the Table view press the Save button at the bottom of this dialogue Alternatively you may save the table view settings under a new name To do so press the Save As button at the bottom of this dialogue and this will load the Save Settings dialogue as shown below Save Setting as Save Settings as Name Default Description List of Existing Settings Default Contaminants In this dialogue enter a Name and an optional Description for the new Table View you have created and press Save to return to the Table View settings dialogue Saved settings can now be retrieved from the Settings combo box of the Table View Settings dialogue In addition this new Table View will now appear under the AquaChem View gt Table View menu below the Default table view The Options tab allows you to further customize the report Parameters Options Format Samples as Rows Highlight Exeedances Color X Show Standard Iv Non detect Code ND Not analysed code na Show Statistics Minimum Arithmetic Mean Number of Samples p i El xj 104 Chapter 3 AquaChem Menu Commands The Format may be set to Samples as Rows standard or Samples as Columns the latter gives a better overview 1f the spreadsheet contains many parameters but only a few samples In the Highlight Exceedance
191. ayout e Calculate facies e Corrosion and Scaling e Oxygen solubility There are also QA QC checks Look Up Tables and options for the linking to the PHREEQC interface available under the Tools Menu As well there is a feature that allows you to create an input file for PHT3D modeling engine using the data entered in the database For more details please refer to Chapter 6 Tools 1 5 8 PHREEOC Interface AquaChem includes a direct link to the USGS modeling program PHREEQC version 2 12 You may also run the USGS graphical user interfaces PHREEQCI or PHREEQC for Windows giving access to more advanced options which are not avallable through the AquaChem interface For more details on PHREEQC and modelling please refer to Chapter 7 1 6 AquaChem Toolbar 18 This section describes each of the items in the AquaChem toolbar Most toolbar buttons are context sensitive and react according to the active AquaChem window or dialogue If there are no options available for the selected window or dialogue the toolbar icons may become grey and inactive The AquaChem toolbar is shown below Geel sehl AtxX EEE 4 For a short description of each item in the toolbar place your mouse pointer over an icon and a hint will pop up The function of each toolbar item is described below New button creates a new database only available if no other database is o open EW Open button opens a database only available if no other database i
192. begin this chapter has been divided into sections for your convenience feel free to read through the entire chapter or jump directly to a section of interest Creating a New Database e Importing Data e Assigning Symbols Creating Plots e Plot Options e Printing Plots e Exporting Plots as Graphics File Creating Reports e Saving Reports e Printing Reports 2 1 Creating a New Database When you first load AquaChem an Open Database dialogue will appear You have the option of loading the Demo AQC project or to create a new project To create a new project press Cancel when this dialogue appears Creating a New Database 21 Open Database x Look in AquaChem51 ef E My Recent Documents My Documents es E My Computer e a My Network Places After pressing Cancel you will see a blank AquaChem window indicating there is no database loaded To create a new database e Select File from the main menu and then select New A New Database dialogue will appear as shown below New Database Fiename E Save as type Database files aqc Canoe ii e Browse to the appropriate folder e Type in the name of the new database and click Save For this demonstration the file will be called Sample aqc e You will then see the following New Database confirmation dialogue 22 Chapter 2 Getting Started New Database Hew Database Mame DA Documents4quaChenS a
193. bels Dialogue Contains options for displaying and customizing symbol labels e Format Axis Dialogue Contains options for customizing the axis values and appearance Each Options dialogue has the following buttons located at the bottom of the dialogue The Apply button will apply the current plot settings to the selected plot type The OK button will apply the current plot settings to the selected plot type and will close the plot options dialogue The Cancel button closes the plot options dialogue The Set Default button will save the current plot settings as defaults for that plot type This includes plot parameters grid lines interval axes titles legend appearance and symbol settings but does not include plot titles The default settings will be applied every time you create a NEW plot of that type with the current database The Axes Parameters dialogue has several buttons and functions which are common for most but not all plot types os The add button allows you to add new parameters to the plot The add button will load the parameter list dialogue and allow you to select a new parameter from the list of available parameters in your database Simply choose the desired parameter press the Select button and this parameter will be included in the plot When you have chosen all needed parameters click Close to return to the options The button beside a required parameter performs the same function Bel T
194. bration with phase 7 Charge hot recommended 7 Redox Couple Tempterature C hr 4 Density gc The upper part of this dialogue lists the solution Description and Number As discussed above the Number is AquaChem database index number for the selected sample which will be used as the Solution number The Description field is used to identify the solutions The remaining options in this frame are separated into two tabs e General and e Concentrations The options associated with these tabs are described in detail in the following section General Under the General tab you can specify options for pH and Redox during the simulation Creating PHREEQC Input Files 391 392 You can choose a Constant during reaction value for these parameters or allow the values to be determined as a result of equilibration with a mineral phase Determined by equilibration with phase In addition at the bottom of the frame you can enter a default Temperature and Density values for the solution The sample density is only needed when concentration values are entered in ppm or ppb Concentrations This tab lists the concentrations of the dissolved elements in solution Solution Description i yi 3 5 8 1992 Number la to 256 mas 19 mgl FO mgl 2 mg l 0 3 mg l 0 29 mas Default Unit mgl The first column of the grid contains the Element name while the second column describes the PHREEQC Masterspecies M
195. ced Simulation 6 1 Calculators and Converters 6 1 1 AquaChem Function 324 This tool allows you to quickly calculate any of the AquaChem built in functions Calculations can be performed without having to add remove individual functions to the options of the Sample Details window To use this tool first select a sample from your Aquache al Fanaa ae Active Samples list Then select Calculators gt AquaChem Function from the Tools menu and 2 a dialogue will appear as shown to the right side Fomat auto y Sample O47 2 7 1998 Description In this dialogue you can see a Description of TTE the function and the function units By clicking on the down arrow key choose a function and then Format and you will see the resulting value displayed in the Result field a a a Use the arrows to move through the samples Result h 5 3009 megl The calculations can be customized in the Calculations section of the Database options dialogue under the File menu In here you may select which calculations should appear in the AquaChem functions calculations lists Chapter 6 Tools 6 1 2 Decay Calculator The Decay Calculator allows you to calculate the concentration of a contaminant at a particular point in time following a specified rate of decay or the time to reach a specified concentration based again on that decay rate AquaChem also allows you to calculate the decay rate of a chemical based on two or more concen
196. cessary settings click the Export button to proceed and generate the export file Press the Close button to close this dialogue and return to the main AquaChem window 71 72 KML File This option allows you to export Station coordinates and associated parameter data to KML file a file format supported by various geobrowsers such as Google Earth When the KML file is imported into Google Earth each station is projected on a 3D globe as a single point symbol Associated sample data may be viewed in a pop up information box for each station Note KML format requires station coordinates expressed in latitude and longitude Therefore if your station coordinates are currently expressed in a projected coordinates system e g UTM you must convert them to geographic coordinates e g Lat Long This can be easily done using the AquaChem UTM conversion tool To export data to KML file format select File gt Export gt KML File from the main menu The Export to KML File dialog will appear on your screen Export to KML file x FileName Ej Parameterz Coord_Lorg Coord_Lat StationlD B Bj x Export Close The Export to Google Earth dialog consists of three tabs Data Options Preview Data Select the button located beside the Filename field The Export Data dialog box will appear where you can specify the desired destination folder and file name for the KML file Use the H button to
197. cify a Database Template to use for the creation of your database By default AquaChem will use the Template TPL file which is included with your installation This template contains the same data structure as the demo database When you first start using AquaChem this will be the only database template file available and in most cases this template file should be adequate If you have other database templates available click the EN button to browse and select a TPL file to be used for your project e Once you are finished entering the database AQC and template TPL name press OK NOTE Database filenames should be a combination of letters and numbers only The filename and directory path should NOT contain spaces accents or other special characters AquaChem will then automatically create a blank database file with AQC extension using the associated database template file containing the data structure for each record in the database An example is shown below File Menu 49 w Sample List 0 Active Samples Stations Samples Filter Selection __ID SAMPLEID WATERTYPE SAMPLE_DATE STATIONID SYMBOL If you use the Template TPL file then your data structure may contain some parameters which do not apply to your data set while others which you might need may be missing Use the File gt Database options to modify the available parameters in the template The database options are explained later in this chapter
198. click Open e After you load the file the dialogue will be refreshed similar to the one shown below The AquaChem Database 163 CI j x Thermometers Calculations Parameters Parameter Groups Chem Master Table Aliases Lookup Tables Water Quality Standards Ranges Water Quality Standard eem o E Level CCME MAC y AquaChem CAS Unit Standarc Comment Year Parameter Unit Standard M E coli N A Count 100mL 0 2006 M Total coliforms N A Count 100mL 0 2006 M Heterotrophic plate count N A Count 100mL No numerical a 2006 M Emerging pathogens N A Count 100mL No numerical a 2006 M Enteric viruses N A Count 100mL No numerical a 2006 E Aldicarb 116 06 3 mg L 0 009 1994 E Aldrin dieldrin N A mg L 0 0007 1994 E Antimony 7440 36 0 mg L 0 006 IMAC 1997 E Arsenic 7440 38 2 mg L 0 01 2006 s ug L 10 C Atrazine metabolites N A mg L 0 005 IMAC 1993 Cc Azinphos methyl 86 50 0 mg L 0 02 1989 E Barium 7440 393 mg L 1 1990 Ba mg L 1 E Bendiocarb 22781 23 3 mg L 0 04 1990 E Benzene 71 43 2 mg L 0 005 1986 Benzene ug L 5 E Benzola pyrene 50 32 8 mg L 0 00001 1988 E Boron 7440 42 8 mg L 5 IMAC 1990 B mg L 5 E Bromate 15541 45 4 mg L 0 01 IMAC 1998 E Bromodichloromethane Bl 75 27 4 maL 0 016 2006 zi xl Import water quality standards from file C Program Files 4quaChem51 wWOStandards 01_CCME_MAC xls e The grid is divided into two sections grey fields and white fields The
199. column behind the measured value Note that you have to set the respective to Visible using the Sample Detail Option screen Modeled Parameters AquaChem provides an integrated graphical interface for geochemical modeling using PHREEQC where the data for each sample in the database can be used as input data for the PHREEQC simulations Modeled Parameter values are calculated by PHREEQC during a simulation and read back to the database The Modeled Parameters are very similar to numerical parameters however you may not add comments description or define Ranges Modeled Parameters appear in a separate tab in the Sample Details window For more details on the Modeled Parameters and PHREEQC modeling please refer to Chapter 6 Tools and Chapter 7 Geochemical Modeling with PHREEQC Basic The AquaChem Database 139 140 Parameter Details For each Parameter category you will see a list of parameters belonging to that category appearing on the left side on the right side you will see the description and details for each parameter as shown below A Database Thermometers Calculations Parameters Parameter Groups Chem Master Table Aliases Lookup Tables Water Quality Standards Ranges st tian D ipti A smell ah Farameter Details Male Station ID Code identifying each station Must be unique TEXT 50 Export Update ae Mandatory parameters Sees X At the bottom of the Parameters list you wil
200. culated hardness ion balance ion ratios etc 3 7 7 GeoThermometers This report displays estimations of the original temperature in the subsurface This report is an example of a user defined report and may be deleted if not needed 3 7 8 Isotopes This report displays values for common isotopes This report is an example of a user defined report and may be deleted if not needed 3 7 9 Report Designer The Report Designer allows you to customize your own reports based on a single sample The user defined reports may contain any parameter ratio of parameters or function values It is also possible to add a template and create a print ready output for your report For more information refer to Chapter 5 Reports Reports Menu 127 3 8 Tools Menu The Tools menu provides access to the data analysis tools including converters calculators LookUp Tables and access to the PHREEQC modeling interface The following 1s a brief summary of the options under the Tools menu For more details on Tools please refer to Chapter 6 Tools 3 8 1 Calculators When you access the Calculator option from the Tools menu you will find the following options Aquachem Function The Aquachem Function is a complement to the Calculated parameters tab available in the Sample Details window It allows you to calculate any function in any available unit quickly and easily based on the selected sample The calculations in the Sample Details window are fi
201. d in the active sample list Before using this option ensure that only the samples you want to plot are selected You must create a generic pie plot for every sample before you can customize it for each individual one To do so in the initial options dialogue set up the general options for the Pie plot parameters to be plotted their color and pattern etc Once this is done click OK A pie plot will be created for every selected sample Right click on any of the pie plots to launch the Pie Plot Options dialogue and use it to customize the plots for each sample Sample At the top of the Pie Plot Options dialogue there is a Sample field which identifies the active sample s associated with the plot options dialogue If you have created several Pie charts you can use the Sample field to select and modify the settings for each pie plot individually or several at once as shown below Sample ID SAMPLEID LOCATION WATERTYPE SAMPLE_LI4T a Plot Details Ca Na 504 El 8715 192 Ca Na SO4 ClHCOS3 671719 Ca Ha SO4 Cl 231 232 To make changes to multiple plots simultaneously simply select all of the samples you wish to edit in the list above using your mouse make the required plot changes then click Apply This is useful for normalizing the axes scales units and general formats for each of the open Pie charts If just one sample is highlighted and selected in this dialogue then the changes will only be applied
202. d the Table View Settings dialogue for defining the view of the selected Table 1 e available parameters table layout etc Options Plots If you select View gt Options while a Plot window is open this will load the Plot Options dialogue for that plot type Options Reports If you select Options from the View menu while a Report window is open this will load the Report Options dialogue for that specific Report type 3 4 Filter Menu Filter Menu The options under the Filter menu allow you to temporarily hide samples and work with only a few samples or a subset of your database Omitted samples will be excluded from any plots tables reports or calculations These options allow you to store several projects in the same database but focus on specific sites or locations and produce site specific plots and reports 109 NOTE The Filter options apply to both the Stations and the Samples For example when a station 1s temporarily omitted all samples associated with that station will also be temporarily omitted from the active list Show All Using this command restores all the samples or stations to your active list e g any samples that you omit can be reinstated into the active list by choosing Show All Ctrl A option from the Filter menu Show only selected This option allows you to display only the selected sample s or station s All non selected records will be hidden from the active list When se
203. d the sort options for the active list This will allow you to change which parameters appear in the active list and their order The New button will create a new sample or station depending on which mode is active i e which tab is selected The Delete button will delete the selected sample or station AquaChem Interface Layout In order to edit the data for a specific sample or station you need to open the Sample Details or Station Details window These windows are explained in greater detail in the following sections The following shortcuts can be used to reach quickly a specific record without the more time consuming Find operation Click in the column holding the field you want to search Then press the first character of the searched expression on the keyboard The program will jump to the first expression starting with the respective character Alternatively you may press Ctrl F and type in the text string you want to search for After pressing the OK button the program will jump to the first matching record having a matching field search for pa Cancel If the Find function returned several records in a long list these records may be scrolled through without hiding the unselected records To do so press Ctrl S on your keyboard This will initially take you to the first selected record while pressing it again will scroll through all highlighted records sequentially 1 5 2 Sample Details Window The
204. dard Windows Printer options by pressing Printer button Once you are finished press OK to return to the previous dialogue 81 82 Creating New Templates Example The following section describes the options of the Template Designer and how it can be used to build and customize your own templates The brief instructions below tell you how to create a basic printing template and how to customize this to your own preferences e Click Es button to load the list of Templates e Click E button to create a new template e Enter a name for the new template e g Sample Letter for these instructions e Press Close e Choose this template from the combo box You will then see a new blank Print Template in the preview window By default all new templates include a border and default page settings Creating Lines The first tab in the template designer dialogue is Lines This tab allows you to create the Print Template form by drawing lines indicating the borders of the template Title Blocks Each line has a Name Width starting coordinates X1 Y1 and ending coordinates X2 Y2 The coordinates units are in cm The coordinates are measured from the origin which is the bottom left corner of the page In the Border frame you can show hide the page border using the check box as well as set the border width To create a new Line arriba hermes e Click oF button and a new Line will be created with the name new Line
205. de Format to produce the Axis dialogue Use this dialogue to customize the x axis appearance Y Axis frame Unless all parameters you wish to plot are unitless this frame allows you to select the display unit using the Unit combo box Click the E button beside Format to load the Axis dialogue Use this dialogue to customize the y axis appearance and apply log transformation 1f necessary Plot frame Plot Details Click the El button beside Title to load the Title dialogue Check the box beside Legend to enable the plot legend Click the El button to load the Legend dialogue and customize the display options Check the box beside Show Grid to display the gridlines Click the E button beside Lines to load the Lines dialogue In this plot the Line option may be used to draw a horizontal line representing the standard for the or one of 209 the plotted parameters This can be done manually by creating a line y mx q where m 0 and q equal to the standard for this parameter If the standard value is defined in the active water standard then clicking on the Standard button will automatically create this line for you Fill Color Pattern Click the El button beside Color to select the fill color for the box plot Click the E button beside Pattern to choose the display pattern for the box plot For more details on this plot please refer to the article Tukey J W 1977 Exploratory Data Analysis Addison Wesley Reading Massachusett
206. dex RSI attempts to correlate an empirical database of scale thickness observed in municipal water systems to the water chemistry Like the LSI the RSI has its basis in the concept of saturation level Ryznar attempted to quantify the relationship between calcium carbonate saturation state and scale formation The Ryznar index takes the form RSI 2 pH pH The empirical correlation of the Ryznar stability index can be summarized as follows e RSI lt lt 6 the scale tendency increases as the index decreases e RSI gt gt 7 the calcium carbonate formation probably does not lead to a protective corrosion inhibitor film e RSI gt gt 8 mild steel corrosion becomes an increasing problem The AquaChem Database 175 176 ElectroNeutrality Cations Anions Cations Anions expressed as a percent The Electro Neutrality is a common quality control method Sum of Anions Sum of all measured anions for the sample in meq Sum of Cations Sum of all measured cations for the sample in meq Sum Ions Sum of all ions in your sample This can be expressed in mmol l meq l mg L Exceeds_Levl Exceeds_Lev2 Exceeds_Lev3 66 29 The functions Exceeds_Lev1 Lev2 Lev3 returns for samples which contain at least one concentration exceeding the specified water quality standard and they return 0 if no concentration has been exceeded It 1s a convenient way of finding samples which should be verified and analyzed mo
207. dial Plot Options dialogue is shown in the figure below 236 Chapter 4 Plots Radial Plot Options Sample ID SAMPLEID WATERTYPE 18 OW 2 95 NaCa Cl SO4 7 21 1995 OW 2 19 OW 2 96 NaCa Cl SO4 7 24 1996 OW 2 20 OW 2 97 NaCa Cl SO4 6 1 1997 OW 2 gt m Parameters Axes Axes Labels Y A Format Bj Plot HCO3 Title al El xI Grid circles V qe Color E e Pattern EA l Set Defaut Apply OK Cancel Radial plots can be used to evaluate the change in water quality at a single location over a period of time or they can be used to evaluate the change in water quality as the water passes through different geologic formations or different subsurface conditions A plot will be created for every selected sample in the Active Samples List Before using this option ensure that only the samples you want to plot are selected Sample The Sample field identifies the active sample s associated with the plot options dialogue If you have several Radial plots open you can use the Sample field to select and modify the settings for each one To make changes to multiple plots simultaneously simply select all of the samples in the list above using your mouse make the required plot changes then click Apply This is useful for normalizing the axes scales units and general formats for each of the open Radial plots The changes apply to most of the graph set
208. difying the appearance of this report including the layout avallable fields and printing template For more details on how to modify this report template please see the Report Designer section at the end of this chapter The Sample Summary report provides a general overview of a single sample including major ions hydrochemical facies e g Na Cl calculated hardness ion balance ion ratios etc The parameter values are read directly from the Sample Details window for each sample this report shows both measured and calculated values When you select the Reports from the main menu and then Sample Summary the following Sample Summary report window will appear Sample Summary loj xj wd 14 gt a BI 14 mgicaco3 maicaco3 mon 1170 ome 272 035 335 395 250 Comparisba tose wat r m mm mmol 303 0319 o69 0 152 1 40 0 56 BT M Show fel aj a Bl xe The report window for user defined reports as shown in the figure above has a few more options available at the top and bottom of the report window da 4 pa Ha The Scroll arrows are only available when you have a report that contains multiple pages The page count shows the current page number out of the total number of pages avallable ASample Summary 303 304 The Zoom magnifying button allows you to change the zoom size of the window When you press the down arrow beside the magnifying glass you will see several window size options Simply choose
209. displayed in the Active Stations list MES Lategory Stations Select Close Select the desired stations from the Stations dialog and then select the Select button Click the Close button to close the dialog The selected stations will then be added to the Stations list in the Trend Test dialog all Trend Test Stations amp Parameters Options Results Default dl show Raw data ell Selecting Parameters The AquaChem trend analysis report allows you to analyze any combination of parameters in a single run Statistics 283 To add one or more parameters to the analysis select the P button located below the Parameters list Show Raw data y el x The Parameters dialog will appear on your screen where you can select one or more parameters for the analysis Please note that the list of parameters in the dataset may be very extensive and you may not want to include parameters which have not been analyzed in any of the sample in the current selection of stations Select the subcategory filter Analyzed parameters only to show only those parameters that have been analyze Parameters x Category Measured Values y Subcategory Analysed parameters only y Sample_Dep Depth Select Close Select the desired parameters and then select the Select button Click the Close button to close the dialog Exploring the Dataset Before you run the actual trend analysis
210. e Q 7 Is it possible to create two unique Piper plots showing two different sample groups A AquaChem will not allow for multiple Piper plot windows showing two distinct sample groups at the same time Since plots are created from information based on the active samples list any changes that are made in the active list will immediately impact any open plot windows The plots must be created individually Appendix A 409 Appendix B Configuring an ODBC Connection To use the AquaChem HGA linking feature you must configure an ODBC connection for your HGA SQL Server database This can be done using Windows native ODBC Data Source Administrator tool The following describes the steps to configure an ODBC connection Please note that the following may vary slightly between different operating systems The following steps are described for Windows XP 1 Go to Start Settings Control Panel Administrative Tools 2 Select Data Sources ODBC The following windows dialog will display DDEC Data Source Administrator 2 x User DSN System DSN File DSN Drivers Tracing Connection Pooling About User Data Sources Add Remove Eonfigure An ODBC User data source stores information about how to connect to the indicated data provider A User data source is only visible to you and can only be used on the current machine OF Cancel Apply Help From the User DSN tab click the Add butto
211. e CI mooo pe CO pe ECN eoo pe po p pe CS eo e o e e e mo e foo o e Jo e m we CO e e AquaChem Interface to PHREEQC 373 These modifications have already been defined for each of the thermodynamic database files provided with AquaChem You have to redefine this only 1f you change the thermodynamic database 7 2 PHREEOC Window Layout 374 To access the PHREEQC input dialogue select Tools from the main menu of AquaChem and Modeling and then PHREEQC Basic This will load the PHREEQC Basic Input dialogue as shown in the following figure A xf Simulation s Step General Reaction Temperature Dutput Navigator Solutions Tree A lt Enter step description gt Simulation Input File Output File Thermo Database Spreadsheet Clear Calculator Run Close The PHREEQC Input dialogue consists of several options and settings that apply to the entire PHREEOC simulation The left side of the dialogue includes a Navigator Tree allowing you to quickly add and modify the reaction options for the current simulation Along the lower part of the PHREEQC Input dialogue there are four tabs Simulation This allows you to define the simulation options main input dialogue Input File This provides a view of the PHREEQC input file in text format Output File This provides a view of the complete PHREEQC output file in text format Chapter 7 GeoChemical Modeling with PHREEQC
212. e following dialogue will appear Import Options Em xj Data Source File AAA Format Samples as a sss Settings A Fi Start importing data at row 2 Match CAS to parameter using row a f Add all imported records as new samples Check for existing samples in the database and overwrite values Preview data lt Previous The source data file must be a text file with the data separated by a tab semicolon or comma extension TXT PRN or CSV an MSExcel file extension XLS or an 52 Chapter 3 AquaChem Menu Commands MSAccess 2000 database table or view When using a character other than a tab e g a comma or semicolon ensure that this character does not exist in any of the text fields in the file To load the data file simply press the E button beside the File field The file format is specified beside the Format field Use the combo box as shown below to select the appropriate file format The source data file may have the following four formats m Data Source File ESOS Famat Samples Rows Settings One analysed value for each Row Start import dat Station Data onl e Samples as Rows each new row represents a new sample parameters are listed in columns e Samples as Columns each new column is a new sample parameters are listed in rows The only constraint of this format is that one row has to contain the StationID information for the station for which the sample was col
213. e items in the Navigator tree by pressing the beside Step Then select Solutions and the solutions frame should appear similar to the one below Active Solutions in database E A Se SPS m Ca Na 504 ClHCOS JEMEZ E La Na504 2 HCO 3 22027996 Mia E La Na 504 E HCO 3 62151997 Mt NaSO4 ClHCOS 821413998 Mia 67871993 MS 6 15 1994 Mi m F Ca HCO3 504 Ca 504 HCO3 Solutions Description Oo mua 878 1992 2 pure Waker Default Unit ppm You must specify at least one solution for every PHREEQC simulation file AquaChem allows you to select from two types of solutions e Samples from your AquaChem database OR e Pure Water These options are described in detail in the following sections Creating PHREEQC Input Files 389 Using Samples from your AquaChem Database To add a sample from your database as a solution select the sample from the list at the top and press the i button The sample will then be added to the Solutions frame in the lower half of the dialogue in addition the new solution will show up as a new line in the Navigation tree under Solutions To add multiple samples from your database use the lt Shift gt and lt Ctrl gt keys with the mouse to select the samples you need then click the button This is useful if you want to speciate a large number of samples simultaneously Each complete sample should have pH alkalinity and temperature values specified The AquaChem datab
214. e parameters which contain general information about the sample This category typically includes alphanumeric or data types such as sample ID sampling date sampling personnel etc Sample Description parameter values can be text or numbers An AquaChem database may contain a maximum of 255 Sample Description parameters Measured Parameters These are parameters that are either measured at a sampling location in the field or derived from a laboratory analysis of a water sample taken from that location These parameters will contain numerical values for your sample ex concentrations for cations anions organic contaminants pH TDS etc For these parameters you may enter a comment for every analyzed value as well as an acceptable Range An AquaChem database may contain unlimited number of Measured parameters Analysis metadata In AquaChem each measurement may be further described with meta data fields The initial database includes the most commonly used fields Method detection limit Protocol Method outlier flag solubility and comment Depending on your field of activity you might want to add meta data fields such as the Practical Quantification Limit PQL or the information whether this element has been filtered after sampling AquaChem allows you to add an unlimited number of meta data fields to the measurement table Meta data information is only visible in the Sample Detail screen where each parameter appears as an additional
215. e to the CD ROM drive e Open the Installation folder e Double click the AquaChem_Setup MSTI to initiate the installation Follow the on screen installation instructions which will lead you through the install and subsequently produce a desktop icon for you PHREEQC I Installation The USGS s PHREEQC Interactive program is a graphical interface for preparing and running complex geochemical modeling scenarios AquaChem has a built in link to the PHREEQC Interactive program that is capable of launching this program with all selected samples already formatted as modelling input The PHREEQC I must be installed separately the installation file is available on your CD ROM under the PHREEQC directory Once installed the PHREEQCI executable must be registered in the Aquachem preferences It can then be launched from AquaChem Tools Modeling PHREEQC Advanced and the input file will automatically be initialized with the chemical composition of the samples that are highlighted in the AquaChem sample list PHREEQC for Windows Installation AquaChem also supports a link to the PHREEQC for Windows program This program is an alternative graphical interface that also allows for preparing and running advanced geochemical simulations If you wish to install and use the PHREEQC for Windows program the installation is available in the PHREEQC folder on the installation CD ROM These files are also available for download from the Schlumberger Wate
216. e will appear as shown below Stations Samples Menu 115 116 Symbol Names Enter Symbol Group name here e Click SP button to create a new symbol group and then enter a name for the new symbol group e Click x button to delete existing symbol groups e Click OK to return to the previous dialogue The Symbol Name on Legend frame lists the available symbols their name and status for the corresponding symbol group To add or remove symbols from a symbol group e Click SF button to add a symbol to the group e Click on the delete button x to delete the selected symbol The symbols with a check mark beside them are active as a result the samples associated with these symbols will be displayed on the open plots To remove a group of sample data points from all of the open graphs simply click on the appropriate check box to de activate the corresponding symbols The following buttons also appear in this dialogue Select All To activate all symbols press the Select All button To deactivate all symbols press the Unselect All button To move Unselect All a symbols in this list use the up down arrow buttons a al al To move the symbol up or down on the list Sa To sort the symbols alphabetically Chapter 3 AquaChem Menu Commands 12 To edit the selected symbol see Editing Symbols on page 117 El To save the current symbol configuration Editing Symbols When the Edit Symbol button is select
217. ect All v KIK K K K K K K K K K K K K K K lt Previous Next gt Close e Click the button and select the associated station from the list of stations e Type a comment describing the simulation results optional e Under the Import tab using the horizontal scroll bar scroll across to the far right of the preview table In the far right column labeled Select select the desired samples to include in the import You can use the combo box located below the table to make automatic selections from the table e g Select All Select Solutions only etc e Click the Map Fields tab Map the PHREEQC output fields to the appropriate fields in the AquaChem database Note AquaChem will automatically map fields that have the same parameter name Chapter 3 AquaChem Menu Commands e Click the Next gt button Viewing Import Results The data will then be imported Once finished the results screen will appear displaying the number of samples imported shown below Import Options Result Screen FIevIGUs e Click the Close button to close the Import dialog File Menu 63 64 Time Series Data A common requirement is to compare chemical data to non chemical data such as water levels precipitation evaporation etc AquaChem allows you to import non chemical time series data from Text Files
218. ect the Demo aqc file to open the demonstration database to open a different database browse to the appropriate folder Otherwise to create a new database click Cancel in this dialogue and select File gt New from the main menu 1 4 1 Opening Old Project Sets You may open an AQC file from AquaChem v 4 0 or v 5 x NOTE AquaChem no longer supports direct opening of 3 x projects and the HC3 extension has been removed from AquaChem Open File interface To open a 3 x project in AquaChem you have to export the data into a text MS Access or MS Excel file and import it into a new database created in the current version of AquaChem 6 Chapter 1 Introduction to AquaChem To open a project from v 4 0 or higher use the File gt Open command You will be prompted with an Open Database dialogue Browse to the folder which contains your database and press Open The following message will appear AquaChem y 3 Ea The file C Program Files AquaChem5 1 Aquachem mdb must be updated in order to be read with the current AquaChem engine Before conversion a backup of this file will be automatically created Do you want to continue If you select Yes the AquaChem database will be opened with a screen layout as shown on the next page or if you select No then the option of opening the old project sets will be canceled Starting AquaChem 7 1 5 AquaChem Interface Layout After opening an AquaChem database file a screen layout simila
219. ed Min Points The minimum number of points If this threshold is not reached a test will not be performed Confidence Confidence for trend tests Average data by Select whether you want to average data within the same year Average method Select the average method that will be used to average data within the same year Output The output options allow you to configure how the results of the trend analysis are displayed in the Result tab The output options are described briefly below Show Analyzed Rows When performing a batch calculation only display rows where the only data quality criteria have been matched This is useful for tests of a large number of stations and parameters where many records do not reach the data quality criteria e g there are not enough points to too many non detects Calc Mann Kendall Show the results of the Mann Kendall test Calc Mann Kendall Show the results of the Seasonal Mann Kendall test Seasonal Mann Kendall season The length of season in Mann Kendall test specified in months length Calc Sen Test Show the results of the Sen test Calc Linear Show the results of the linear regression Regression Calc Spearman Rank Show the results of the Spearman Rank correlation Extrapolate Value Define a prediction year in number of years after the end date for years test data The standard that will display in the results table 287 Show standard value Select whether you
220. ed the following dialog will appear on your screen x Symbol Connecting line Size E Color Mi El Fill Color Mi El A Outline Width fo Fill style Solid y Under the Symbol tab you will see different shapes of the symbols The Color and Size of the symbol can be modified and Symbol Previewed as it will appear on the plots AquaChem is capable of using geometric markers default or True type fonts for symbols on plots and graphs The symbol type can be changed in the Preferences dialog see Preferences on page 87 Under the Connecting Line tab you can select Style Width and Color Each symbol is associated with a particular line style This line style the width of the line and the line color can be customized for each symbol The Style field displays a selection of six line styles a line width and a line color that can be displayed in the Depth Profile Plot Schoeller graph and the Time Series graph to connect associated data points Line styles other than solid can only be applied if the line width does not exceed 0 3 mm Click Apply to save changes you made to the symbols To return to the main AquaChem window press the Close button Options Tab The Show only symbols present in record list option allows you to hide symbols which are not used by any of the active samples This can be useful when for example Stations Samples Menu 117 118 your project includes tens of stations but you would like to
221. ed to some degree X redox conflict Sample contains a redox conflict e g 1f hydro gen sulfide strongly reduced and oxygen highly oxidized are found in the same sample The Redox Category water type is determined by the following algorithm The water type is displayed in the Sample Details window as a distinct parameter NOTE The Water Type parameter cannot be edited it is read only Also when changing the type of water type expression or when changing the threshold value for major ions you must recalculate the water type expressions for all samples using the Tools gt Calculators gt Calculate Facies menu item Functions The Functions frame lists all of the internal calculations performed by AquaChem with reference information for each calculation provided in the fields below All of the active functions as indicated by a checkmark will be available as database parameters which can be included in statistical comparisons and for plotting data In this dialogue you may select which calculations should appear in the function lists For example 1f you never use the enthalpy calculation you may deactivate it here In addition you may define the default units for some of the functions The calculated values are displayed in the Sample Details window under the Calculated tab 172 Chapter 3 AquaChem Menu Commands The functions such as hardness ion balance etc are hardwired to AquaChem as such it is not possible to ch
222. effect using the following equation C t C1l e where k residence time Problem Type 3 In Problem Type 3 you can estimate half life from given concentration values Set the Parameter to Custom Eee eerie Time Cone Est Corc a ClOl f042 Time time of sampling Haltlite 2117 Conc concentration at sample as Z 7 P 34 1 regr coett 1 00 time ha Click Calculate to calculate the half life as the slope of the regression line through the specified points For every specified point the estimated concentration by means of the linear regression line is displayed to verify the quality of the calculated values At the left hand side of the screen the estimated initial concentration half life and the regression coefficient are displayed You can edit the concentration time pairs at any time by double clicking in the cell that contains the value you wish to edit To remove the concentration time pair highlight any cell in that pair and click the button 6 1 3 Find Missing Major Ion 328 If information for one of the major anions or cations Na Ca Mg Cl HCO3 SO4 is missing from a sample you can use this tool to estimate the concentration of the missing major ion The concentration of the missing ion is calculated using the assumption that the total concentration of cations in meq l is equal to the sum of anions The entire difference of charges is assigned to the missing parameter NOTE T
223. els 195 Legend 190 Line 191 Symbols 188 Title 186 Durov Plot 212 Geothermometer Plot 214 Giggenbach Triangle 216 Histogram 217 Identify Plot Data 124 199 Ludwig Langelier 219 Map Plot 220 Options 109 184 Pie 230 Piper Diagram 233 Printing 201 Radial Diagram 236 Save as Metafile 200 Scatter Plot 238 Schoeller Plot 240 Show Sample Data 124 Stiff Diagram 242 Ternary Plot 244 Time Series Plot 247 Wilcox Diagram 252 Preferences Active Graphs 90 PHREEQC 92 Plot Titles 91 Symbol Fonts 91 Print Plots 201 Reports 258 R Ranges 165 Creating New 166 Report Designer 305 Designing a New Report 307 Reports 125 Compare Sample 126 Compare Samples 258 Mix Samples 126 261 Options 109 255 Print 45 404 Rock Source Deduction 126 269 Sample Summary 303 Save 44 Statistics 271 Correlation Matrix 127 279 Outlier Tests 127 291 Summary Statistics 126 271 Tests for normality 127 298 Trend Analysis 127 281 User Defined 127 Water Quality Standards 126 264 S Sample Assign Station 120 Assign Symbols 114 Clone 113 Create New 112 Delete 114 Edit 114 Representative 121 Sample Details Window 12 Options 108 Sample List Options 107 Save as Template 52 Special Conversions 129 Species Converter 129 Station Create new 112 Delete 114 Edit 114 Station Details Window 15 Summary Statistics 126 Symbols Assign 114 Automatically Generate 119 Create 118 Create new symbol group 116 Symbol Fonts 91 T Table View
224. em follows a database hierarchy of stations followed by samples This means that each sample must have a corresponding station When you create a new sample a corresponding station must be assigned to it The Active Sample Stations window contains summarized information about every active sample and station in the database the fields in this window are read only which means that fields in this window cannot be edited This window contains two tabs Stations and Samples Clicking on these tabs displays the following windows 10 Chapter 1 Introduction to AquaChem Station List 4 Active Stations 0 selected 0 0 Sample List 26 Active Samples O selected 0 0 Guy Samples Station Samples Filter Selection O z ID Station Date Code WATERT1GEOLOGY SYMBOL AER 535250 J 4814315 silty TEE 8 15 1992 Mw 1 92 Ca Na II silty wel O 535535 5 4814905 silty sand 6 1 1993 Mw 1 933 Ca Na S04 silty gravel T O 536668 1 4814036 sandy silt 6 15 1994 Mw 1 94 Ca Na 504 silty gravel 18 536720 7 4814826 sandy grave 7 30 1995 Mw 1 95 CaNa SO4 silty gravel 18 O 7 28 1996 Mw 1 96 CaNa SO4 silty gravel 18 O 6 15 1997 Mw 1 97 CaNa SO4 silty gravel 18 O 8 1 1998 Mw 1 98 Na SO4 Cl silty qravel 18 O 811 1992 Ow 292 Na Ca Cl SC silty sand 19 O 6 5 1993 OW 2 93 Na Ca Cl SC silty sand 19 O 6 12 1994 Ow 2 94 Na Ca Cl SC silty sand 19 7 21 1995 OW 2 95 Na Ca Cl SC silty sand 19 O 7 24 1996 OW 2 96 Na Ca Cl SC silty s
225. em without shrinking them to arrange on a common screen Tile Vertical Arranges open windows one above the other Tile Horizontal Arranges open windows side by side Cascade Cascades open windows Arrange Icons Organizes icons of minimized windows along the bottom of the parent window 3 10 Help Menu Contents Displays the AquaChem On line Help Index Displays the Help index About Displays the AquaChem version number and information on how to contact Schlumberger Water Services 134 Chapter 3 AquaChem Menu Commands This concludes a review of the AquaChem menu items The following sections describes the components of an AquaChem database Help Menu 135 3 11 The AquaChem Database 136 In this section you will find information on the AquaChem database This includes e Parameters e Parameter Groups e Chemicals Master table e Aliases e Lookup Tables e Water Quality Standards e Ranges e Thermometers and e Calculations The AquaChem project database files are saved in a Microsoft Access 2000 relational database format The projects are saved with a unique file extension AQC This is done for two reasons 1 This prevents any confusion or possible corruption of the file if it were to be accidentally opened in MS Access and critical changes were made to the data structure or even to the data itself and 2 This ensures that only AquaChem projects are opened in AquaChem and that non
226. en press the x button The Critical Pressure Initial Volume and Temperature information is required for each Gas Phase assemblage in order to calculate the weights of each gas component The default values are Critical Pressure 1 1 atm This 1s equal to the pressure at which the dissolved gas will start to create bubbles Initial Volume 1 0 liters amount of gas initially in the system Temperature 25 C Finally you can select the solution with which you would like to equilibrate the gas phase assemblage If you do not select a solution from the list you can save the gas phase to equilibrate in a later simulation step Each Gas Phase Assemblage is identified by a unique number and can be reused in later simulations The Save Solution as allows you to save the composition of a simulation by creating a new gas phase assemblage These new elements can then be used as input data for subsequent PHREEQC simulations Each of these new elements must be identified by a Chapter 7 GeoChemical Modeling with PHREEQC unique number that is not already in use If you specify a number that is currently in use the new element will overwrite the old element 7 3 5 Adding Solutions In PHREEOC a solution is a set of analyses for a single water sample AquaChem automatically creates a PHREEQC input file from the sample details pertaining to your AquaChem database or from a pure water sample To access the solutions options expand th
227. eneral Exchange Capacity Porosity 0 2 Density g4cm3 2 7 gm3 Bulk Density dry 21 6 gema Volume of rock per liter of la liter porewater Mass of grains per liter of fi 0 8 kg porewater Enter a Porosity and Density value and then click the Calculate button to generate the Bulk Density value Click Close and enter the generated value into the Bulk Density text field in the Aquifer tab Minerals In the Phase Assembly Minerals frame enter the estimated or measured percentages for each listed mineral in the column The respective mols L of aquifer bulk material will be calculated in the last column shown below Phase Assemblage Minerals Mineral PHT3D FMW MZ nfllis L bulk material Pyrite Conc021 119 9 BE 7 501313E 04 Exchanger Sites The definition of an exchanger assemblage requires two basic inputs the amount of total available sites and the initial distribution of these sites among the active PHT3D exchanger components Because these values are not always directly measured you can use the AquaChem calculator to generate estimated values The first step of calculating an exchanger composition consists of estimating the amount of exchanger sites in the aquifer material that is in contact with 1 liter for pore water Click the button and the screen shown below will be shown Chapter 6 Tools Modeling Porosity 0 2 Density g cm 27 Volume of rock pe
228. ensional unsaturated zone flow modeling application built for optimizing the hydrologic design of municipal landfills Visual HELP is based on the US E P A HELP model Hydrologic Evaluation of Landfill Performance and has been integrated into a 32 Bit Windows application It combines the International Weather Generator Landfill Profile Designer and Report Editor Applications include designing landfill profiles predicting leachate mounding and evaluating potential leachate seepage to the groundwater Visual PEST ASP Visual PEST ASP combines the powerful parameter estimation capabilities of PEST ASP with the graphical processing and display features of WinPEST Visual PEST ASP can be used to assist in data interpretation model calibration and predictive analysis by optimizing model parameters to fit a set of observations This popular estimation package achieves model independence through its capacity to communicate with a model through its input and output files Visual Groundwater Visual Groundwater is a visualization software package that delivers high quality three dimensional representations of subsurface characterization data and groundwater modeling results Combining graphical tools for three dimensional visualization and animation Visual Groundwater also features a data management system specifically designed for borehole investigation data The graphical display features allow the user to display site maps discrete data contours
229. eplace feature 1s the fastest way for updating this information Alternatively this information has to be entered manually in the sample detail screen 1f 1t was not included in the import data source 3 2 5 Find The Find dialogue allows you to create queries of the samples or stations in the AquaChem database A ES Query P E Type Simple search Build Seal Result meta data search Complex search Paramet Find exceedances Find maxima SQL Quer Clear Apply Cloze You may run a Simple Result meta data Complex Search Find Exceedances Find Maxima or SQL Query search Each query type 1s discussed below The records which satisfy the defined search criteria will then be highlighted in your active list You can now use the filter options in the active list to reduce the list of samples or stations to the highlighted records or to remove highlighted records from this list Simple A simple search allows you to specify one criterion based on Station Sample or Measured values All records matching the search criteria will be selected highlighted in the active list window after the search operation is completed This feature is very useful for filtering the active list to include only those samples or stations which meet a specific criteria To run a Simple Search e Enter a parameter in the Parameter field or click E button to select a parameter from the list e Select the desired Operator lt gt LIKE
230. es that are in your database Each field contains a complete list of all active samples in your AquaChem database The Parameters list allows you to select the parameters that will be included in the mixing calculations Typically you should select parameters that you know are common to each sample If you use parameters which are not common to both samples then the report may not be successfully generated To add a parameter to the list press the button and select a parameter from the list To remove a parameter select the parameter then press the x button The default parameter settings for this report can be changed by modifying the parameters and pressing the Set Default button in the lower left corner of the dialogue In the Mode frame there are two mixing options the Simple Mixing mode and the Optimize mode Each mode is described in detail below Simple Mixing Mode When you select the Simple Mixing mode AquaChem will mix the two selected samples in a step wise process In the Simple Mixing frame the Add field is the starting proportion m of Solution 1 in the mixture solution while the to field is the final proportion n of Solution 1 in the mixture solution The Number of Steps value is the number of uniform steps in which to get from m to n parts of Solution in the mixture solution Starting with m parts of Solution 1 and 1 0 m parts of Solution 2 in the mixture solution AquaChem will Chapter 5 Repor
231. es shown below to create and customize the trend line Plot Details 239 Equation Line Properties Style Asis Limits Formula a Y o K lo zl Statistics Linear Regression Selected corr coeff 1 Number of points Auto Calculate luto E The Lines options allow you to perform a regression analysis on all the data or on a specified group of data You can calculate the equation of best fit for the line and plot the line on the graph You can also create your own line with your own equation and plot 1t on the graph as well For more information on how to create a line on the plot please refer to Line Dialogue on page 191 This 1s one of the plots on which 1t is common to use precision bars You can do so using the Symbols Dialogue described on page 188 of this chapter 4 5 17 Schoeller Plot 240 Schoeller 1962 developed semi logarithmic plots to represent major ion analyses in milliequivalents per liter and to demonstrate different hydrochemical water types on the same plot The number of analyses that can be illustrated at one time is limited because of the lines The plot has the advantage that unlike trilinear plots actual parameter concentrations are displayed An example of the Schoeller plot and the corresponding Schoeller Plot Options is shown in the figure below Schoeller Plot Options MES
232. ess the color options press the E button beside Color and select a color from the list of available colors Choose a Size for the symbol the font sizes are available from the combo box beside Size Recommended size 1s 12pt Close button once you are finished Repeat these steps for the three other new symbols that were created Once you are finished creating the symbols and defining the symbol properties Apply Close In your active samples list you are ready to assign these symbols to the samples 30 Chapter 2 Getting Started w Sample List Stations Samples 8 Mw 3 32 9 Mw 3 93 10 Mw 3 94 11 Mw 3 95 12 Mw 3 96 13 Mw 3 97 14 MW 3 98 15 OW 2 92 16 OW 2 93 17 OW 2 94 18 OW 2 95 19 OW 2 96 20 OW 2 97 21 OW 2 98 22 OW 4 92 23 OW 4 93 24 OW 4 94 25 OW 4 95 26 Ow 4 96 27 Ow 4 97 28 OW 4 98 28 Active Samples Selection Ca Na SO4 Cl HCOS3 Ca SO4 HCO3 Ca HCO3 504 Ca SO4 HCO3 Ca HCO3 504 Ca HCO3 504 Ca HCO3 504 Ca HCO3 504 NaCa Cl SO4 NaCa Cl SO4 NaCa Cl SO4 NaCa Cl SO4 NaCa Cl SO4 NaCa Cl SO4 NaCa Cl SO4 Ca 504 Ca 504 Ca 504 Ca 504 Ca 504 Ca 504 Ca 504 8 8 1992 MW 3 6 8 1993 Miw 3 6 15 1994 M Ww 3 7 25 1995 Mw 3 8 2 1996 Miw 3 6 6 1997 Miw 3 7 30 1998 Mw 3 8 1 1992 OW 2 6 5 1993 OW 2 6 12 1994 OW 2 7 21 1995 OW 2 7 24 1996 OW 2 6 1 1997 OW 2 7 24 1998 OW 2 7 15 1992 OW 4 5 25 1993 OW 4 5 23 1994 Ow 4 6 12 1995 OW 4 7 25 1996 OW 4 5 15 1997 OW 4 7 12 1998 OW
233. ession using only selected series e Individual stations names depend on the database calculates linear regression based on one station Once you ve selected the data series click the Calculate button to calculate the coefficients NOTE The selection must include more than one point Formula frame This frame allows you to enter custom values for the linear regression equation constants If you used the Linear Regression frame to calculate values based on data Chapter 4 Plots points these values will be displayed in this frame If the Calculate feature was used this frame will also display statistics of the calculations Adding a Horizontal Line Time Series and Box and Whisker plots To add a horizontal line to a Time Series or Box and Whisker plot to represent a feature such as a Maximum Concentration Limit line simply create a new line in the Lines dialog and edit the line name as you would like 1t to appear in the plot legend Then in the Formula frame enter the Y axis value where you would like the line to be positioned in the b field of the y mx b formula The line can be included in the plot legend using the Legend dialogue See section 4 1 3 for more information on the Legend dialogue Line Properties tab Use this tab to customize the line appearance on the plot Style frame Set the Style Color and Width of the line X Axis Limits frame Set the maximum and minimum X value for the generated line If
234. etermines how many decimal places will appear for a numerical parameter To change the display format simply click in the field beside Format and press the E button to load the Format options dialogue You can then increase decrease the number of Decimal places using the up down buttons or select the Auto or Scientific format for the parameter Set the parameter data type There are nine data types in the AquaChem database e Boolean e Integer e Long e Single e Double e Date e Text e Memo The numeric parameter fields do not accept text values such as ND or NA and will return a value of zero for any such text entry However AquaChem does accept greater than and less than values e g lt 0 01 In addition AquaChem allows you to The AquaChem Database 143 144 recognize or ignore the greater than and less than values on graphs see the File gt Preference and browse to the Censored Data tab to edit these options The next section will describe how to add new parameters to your database and create new parameters Adding Creating New Parameters If you are adding a Station Description or Sample Description parameter to your database follow the steps below Select File gt Database from the main menu 1f New Database Parameter El you have not already done so and go to the Hew Parameter Hame Parameters tab Select the Station Description or Sample New Parameter Description parameter ca
235. ference and the temperature range for which the thermometer is valid most thermometers only work above 100 C and can be viewed and edited in this dialogue Geothermometers are generally derived from the Van t Hoff equation and have the form T C tree 78 where a and b are constants describing a straight line in the 1000 T log K plot and K depends on the reaction used for the geothermometer S10 for all S10 thermometers Na K for the Na K thermometer etc Since thermometers are usually developed from empirical data different coefficient values are found in the literature AquaChem includes a compilation of most currently used geothermometers as shown in the figure above The equations for each of the thermometers are stored in the project database file and can be customized and modified Each thermometer record includes the formula s coefficients the reference author and year and the range within which the formula was calibrated The Thermometers tab contains a list of available geothermometers that can be plotted on a geothermometers plot If a thermometer is enabled checked 1t will be available for the geothermometers plot If it is disabled not checked it will not be available for the geothermometers plot There are several fields for each thermometer e The Short Name refers to the list name of the selected geothermometer e The Label refers to the reference name of the geothermometer e The Reference refers
236. ferric oxides of total iran fi Gram formula weight for oxides E Sites mol ferous iron mol 0 2 Surface sites l Porewater fo Mass of ferrous iron g fo Exchange Capacity The Cation Exchange Capacity CEC is normally expressed as meq 100g of soil PHREEQC however uses meq l of porewater There are several ways of estimating the number of exchangeable sites and express it in the unit used by PHREEQC If you know the CEC value you may directly enter it and calculate the exchange places Sites within the given aquifer volume Otherwise you need to estimate the CEC The first option lets you select a clay mineral from a list and will use an average CEC value Choose this option if you know the dominant clay mineral of your aquifer If you know only the percentage but not the mineralogy of your clay minerals you may use a formula derived by Appelo 1993 to estimate the CEC CEC 0 7 clay 3 5 org material Chapter 7 GeoChemical Modeling with PHREEQC Aquifer Properties Conversion Weight E clay minerals Weight organic matter j 0 fo Clay fraction consists mainly of CEC Estimated CEC 0 7 Eclay 3 54C f CEC meg 100g aquifer rock fo CEC meq Porewater fo Mineral Assemblage The Mineral Assemblage option lets you convert an analysis usually expressed as weight percent to mol of mineral per liter of porewater Simply select a mineral from the combo box and specify a Weight Press Calcula
237. frame in the bottom section of the dialogue To view the solution properties double click on this Solutions or expand the Navigator tree and select the Solution from here This will load a Solution properties dialogue Click on the Concentrations tab to confirm that the concentrations are identical to those entered for that sample in the AquaChem database To verify that this data is saved to the PHREEQC input file you can view the input file by clicking the Input File tab at the bottom of the dialogue 7 3 6 Surface Assemblage While ions are exchanged during an exchange process surface processes involve only the absorption of material on mineral surfaces This process typically can be observed on hydroxides and is driven by electrostatic processes An example of the Surface options dialogue is seen below Creating PHREEQC Input Files 393 394 simulation Step Surface H Solutions Description lt Entes Surface description Equilibrium Phases Humber hi to o Exchange Assembla i Gas Assemblage f mplicit Definition Surface assemblage is defined to be in equilibrium with solution 9999 Surface Explicit Definition Analysed or estimated Surface composition Sites mol x Diffuse Layer Options f None No Electrical Double Layer Calculation Include diffuse Layer Calculation Thickness rn fo FF Counter lons only During a reaction thie Surface will equilibrate with solutio
238. from left to right 1s as follows Common Report Features 257 First sample loads a Report for the first sample in your active list Previous sample loads a Report for the previous sample in your active list Next sample loads a Report for the next sample in your active list Last sample loads a Report for the last sample in your active list Print The Print button will print the current report to the selected Windows printer Save The Save button will save the current report The pre defined reports in AquaChem can be saved as TXT CSV and XLS The customized reports designed using the Report Designer can be saved as HTM or RTF format Close The Close button will close the Report window Where applicable you can access the Report options dialogue by selecting View from the main menu and then Options This allows you to change the report settings such as which parameters or samples to use The following section provides more details on each of the various pre defined Reports available in AquaChem 5 2 Compare Sample The Compare Sample report allows you to compare parameters for one sample to other samples in your database This allows you to quickly determine the similarities and differences between your samples When you select Reports from the main menu and then Compare Sample the following dialogue will appear 258 Chapter 5 Reports Compare Sample Compare this sample to all active samples
239. g l from the Unit field OK Notice the color of the cells in the Edit dialogue blue cells indicate that these cells contain Measured values 318 Chapter 5 Reports Repeat this step for the remaining ions by choosing the appropriate parameter and placing this in the cell immediately beside the text cell for that parameter Cell Measured Value D9 Cl D10 SO4 D11 HCO3 Once you have finished this step your display should be similar to the one shown below Report Designer MN xl Reports Edit Preview A B General Report Sample ID SAMPLEID Sampling Date SAMPLE DAT Location LOCATION Major lons mgl CA ma l Cl CL mg l MG ma l 504 NA ma l HCO3 Sum Anions Sum Cations lon Balance Ratio NaCl Save Close Save in the lower right corner of the Report Designer dialogue to save the report design changes up to this point You will now add function values for the Sum Anions Sum Cations and lon Balance e Cell B13 Function Value from the combo box beside cell Type Left Justify from the Alignment field Report Designer 319 320 Select Sum of Anions from the combo box beside Function OK ee Cell D13 Function Value from the combo box beside cell Type Se Left Justify from the Alignment field Select Sum of Cations from the combo box beside Function OK e Cell B14 Function Value from the combo box beside cell Type Left Justify from the Alignment field E
240. grey fields represent the original raw water quality standard data that was imported The adjacent white cells represent the matched AquaChem parameters and the corresponding standard levels The standard values may be adjusted for differences in units between AquaChem and the original source file e AquaChem will attempt to identify matching parameters in the database either by using the CAS number if available or the parameter name You should carefully scan the list and verify if all the parameters have been identified e g the original name in the guideline may say Total Dissolved Solids while the database parameter may say TDS This will not be discovered by AquaChem and you must select the corresponding AquaChem parameter e To manually assign an AquaChem parameter to a standard record simply click the cell and select a parameter from the combobox shown below TD A AIDA A E Fluoride 16984 48 8 mg L 2 F ma L 2 IE Iron 7439895 mg L 03 Z Ima 0 3 Manganese 439 95 mg J U Fe ES 0 0 IE Odor N A threshold od 3 IE pH 12408 02 5 6 5 8 5 6 5 E Silver 7440 22 4 mg L 0 1 100 E Sulphate 14808 79 8 mg L 250 250 E Total Dissol N A mg L 500 500 G Zinc 7440 66 6 mg L 5 164 Chapter 3 AquaChem Menu Commands e If the original standard is expressed in mg l but AquaChem uses ug l for the same parameter a conversion factor of 1000 is automatically applied for the value used in AquaChem to check for exceedances However
241. h a solution Simply enter a solution number in the appropriate field Once you have defined the Surface Assemblage you must select the solution with which you wish to equilibrate Each Surface Assemblage is identified by a unique Number and a Description so they can be easily recognized and reused in later simulations The Save Solution as allows you to save the composition of a simulation by creating a new surface assemblage These new elements can then be used as input data for subsequent PHREEQC simulations Each of these new elements must be identified by a unique number that is not already in use If you specify a number that is currently in use the new element will overwrite the old element 7 3 7 Mix Solutions The Mix Solutions allows you to simulate the mixing of multiple solutions together with different proportions of each solution added to the mixture An example of the Mix options dialogue is seen below simulation bin B Step HH Solutions Description lt Enter Mix description Equilibrium Phases gt Exchange Assembla Solution Parto save Solution as Gas Assemblage Tf 0 1 bo Surface Mix Creating PHREEQC Input Files 395 To simulate mixing multiple samples together you must first specify at least two solutions for the PHREEQC simulation To add a solution to the mixture e Click i to add a new line to the grid under the Solution header e Type in a Solution number in the same cell e Click
242. he available options With the Print Options window open select File gt Export gt PDF file from the main menu The Export to PDF file dialog will appear on your screen Specify the destination folder and the desired file name and then click the Save button Please note that you must have a version of Adobe Acrobat reader installed in order to view exported PDF documents 74 Chapter 3 AquaChem Menu Commands 3 1 8 Remote Database Link to Remote Database This option allows you to link remote Hydro GeoAnalyst HGA databases to the AquaChem interface through an Open Database Connectivity ODBC connection Requirements The following is required for setting up an HGA AquaChem linked database e An ODBC connection must be configured for the HGA database For instructions on how to set up an ODBC connection please see Appendix B Configuring an ODBC Connection on page 409 e Only projects that use the SWS Environmental database template can be linked with AquaChem If your project uses a different database template please contact SWS for more information e If your database was created using HGA 2009 1 or earlier you must make the following changes to your database using the HGA template manager e In the Parameter_Result table make the chemical_ name field a Primary Key e In the Parameter_Result table change the Data type of the Outlier field to Numeric e In the Parameter_Result table rename the
243. he corresponding Ludwig Langelier Plot Options dialogue is shown in the figure below Ludwig Langelier P Plot Options PAIS Anis Parameters El T ES Format Plot Title E Symbols 3 e Show Grid MT Legend Labels The Ludwig Langelier square plot is similar to the projection areas of the Piper and Durov plots By convention the sums of selected cations are plotted on the X Axis and the sums of selected anions are plotted on the Y Axis Each axis ranges from 0 to 50 meq Sample points are calculated as follows anions Cl S04 HCO3 cations Ca Mg Na K Plot Details 219 Na Na 50 e cat Cl Cl 50 de an Suitable groupings of cations and anions are selected and plotted as percentages Generally this type of graph is used to plot Na K against HCO3 SO4 In this plot Ca Mg and Cl are also fixed Cat oMeg 50 Nat K Cl1 50 HCO3 SO4 All major elements can be displayed in one plot with the Ludwig Langelier plot however like the Piper and Durov plots the plot displays relative ratios rather than absolute concentrations X Axis and Y Axis frames Click the E button beside the Parameter field to select the first of the parameters The remaining parameters must be added manually Click the E button beside Format to load the axis options dialogue for the corresponding axis Plot frame Click the E button beside Title Symbols Legend and Labels to load the corre
244. he delete button will remove the selected parameter from the plot parameters list oI The up arrow button allows you to shift the selected parameter upwards in the list of parameters El The down arrow button allows you to shift the selected parameter downwards in the list of parameters Common Plot Features 185 4 1 1 Title Dialogue Clicking on the E button beside Title launches the following dialogue Enter Plot Title Here A Position Above Plot Shift from Axis 0 5 cm Alignment Center justify In this window you can enter a Plot Title and edit the title font by pressing the A button In addition you can change the Position and Alignment of the plot title Plot Title Defines the title of the selected graph type Enter the plot title in the text field provided If no text is entered then no title will be plotted Position Defines the position of the plot title as either Above Plot or Below Plot Alignment Defines the alignment of the plot title as either Left justify Centre justify or Right justify in the plot window Shift From Axis Defines the vertical distance of the plot title above or below the plot Automatic Plot Title Option AquaChem includes a useful utility which will allow you to automatically assign plot titles based on any station or sample description parameter or a combination of these parameters This is very practical especially when you are creating a large number of p
245. he plot 4 5 18 Stacked Bars Plot Details The stacked bar chart allows you to display the chemical concentration of samples as stacked bars Major anion and cation bars can be stacked side by side to show the ion balance of samples over time Different heights for anion and cation bars can indicate an ion imbalance and point out an issue in a particular sample An example of the Stacked Bar plot and the corresponding Bar Chart options are shown in the figure below 241 Stacked Bar Plot Options j x B Stacked Bars 4 10 x Select All Miw 3 OW 2 Owed Unselect All Fill Style Color E El Pattern E Ej Axes TE X Axis ie Y Axis mea y je xl l Plot Title El Lines Bl V Legend Ei V Show Grid 4 Cation Anion Bars a Concentration mg L 1960 193 ised 195 1905 197 1 6 1900 Set Default Parameter Frame By default the major ions are listed in the parameter frame However you may add and remove parameters as desired using the and x buttons The Label column in the parameter list allows you to change the labels of each parameter for displaying on the plot legend e g Na to Sodium Fill Style Frame Specify the fill color and pattern of the stacked bar for the selected parameter Axis Frame Click the button to customize the X axis and Y axis settings Use the Unit combo box to select the appropriate units Plot Fr
246. hem and clicking Select button When finished with parameter selection click Close You can change the order of the chosen parameters by clicking the and buttons Delete any parameter by clicking the x button Next click on the Statistics tab Ll2 Chapter 5 Reports Statistics has Min AM Perc 10 Pere 90 Use this dialogue to select the statistics for your data Click the 5 button to produce the following dialogue Parameters SKEW Select Close Scroll through the available list of statistics to select the desired ones Click Select to add a chosen statistic When finished click Close The statistic abbreviation will be listed in the Function column of the statistic list The Title column lists the full statistic names and these names will appear as headers on the output You can modify these entries by double clicking in the cell and entering a new Title You can change the order of the chosen statistics by clicking the o and El buttons Delete any parameter by clicking the x button Once the statistics are chosen you can modify some of their options in the Summary Statistics dialogue To access statistic options simply highlight it in the list and available options will be displayed in the bottom portion of the dialogue 273 Standard Si Parameters Statistics Options Data Options MEAN Censored Data qpe FF Lognormal Transformation Arithmetic Mean O
247. hird tab in the Database dialogue is the Aliases tab Station Description Description Database Parameter tation comment Station elevation Unique code for station Coordinate Y Coordinate NN Mandatory fields This section allows you to adjust the parameters which are used for some of the internal calculations in AquaChem Some parameter names have been hardwired to AquaChem for these calculations For example in order to calculate the hardness given by the sum of Ca and Mg AquaChem must know if these parameters are called Ca or CALCIUM in the database Chapter 3 AquaChem Menu Commands Mandatory aliases which require to have an assigned parameter are highlighted in yellow Aliases that have a white background may stay unmatched however certain functionalities may not be available e g if the 180 and Deuterium aliases are not defined the meteoric waterline plot and isotope related calculations will not be active even if the respective parameters exist in the database For most purposes it is recommended not to modify the original parameter names However if you must rename a mandatory parameter this section gives you the opportunity to map the database field to the parameter name in the database An important alias is the Measured Alkalinity Often carbonate species are measured in the field as alkalinity and expressed in mg l CaCO3 If this is the case then the respective parameter must be matched to the Mea
248. his tool is only available when you have a Sample Details window open and active Open a sample and select Tools gt Calculators gt Find Missing Major lon gt Na for the example shown below Chapter 6 Tools A Na 49 16 mall Do vou want bo copy this value to the database After you have selected the desired missing parameter AquaChem will calculate the missing value and display a confirmation message as shown on the right Click Yes to accept the calculated value or click No to reject the calculated value This tool does not work if more than one of the major cations or anions is missing in the analysis In order to calculate the missing values for one of the major ions each of the remaining major ions must be present If there is an over abundance of the missing ion s charge e g Cl concentration is missing the sample has already an anion excess the following message will be displayed ee a 6 1 4 Formula Weight Calculator This tool allows you to quickly calculate formula weights for a user specified chemical formula When you access this tool the Calculate parra Weight xj Formula Weight dialogue will appear Simply enter the desired formula and Formula Naci press Calculate Formula eight geal 58 44247 mm Extended Calculate Close Note that the Formula is case sensitive therefore ensure that you enter two letter elements such as Silicon as Si and not SI In addition
249. hould now see an entry under the Edit tab for Cell A1 You may switch to the Preview tab to see a preview of how the report will appear Report Designer k xj rie 14 mf _Q e 4 As you can see the words take up two lines in the cell To have the words fit on one line you can span this cell into the adjacent one 314 Chapter 5 Reports Report Designer Switch back to the Edit tab Double click on the cell A1 to produce the Cell dialogue type 2 in the Span the next cells Switch to the Preview tab again Now 1t should look similar the picture below use the magnifying glass menu to adjust the view size The text colors of the cells in the Edit dialogue are representative of the cell types The following summary provides a list of what each cell color indicates of the cell type Black Text cells Green Sample and Station Description parameters Blue Measured and Modeled parameters and Parameter Ratios Grey Function Calculated values Thermometers and Ranges Red Guideline Levels If you want to change the column widths simply Colne drag the column to the desired width in the spreadsheet Alternatively you can select the column then right click the highlighted column and select Set Column Width Enter the precise value of the column width in the pop up dialogue and press OK Then load the Preview window to see the refreshed report The font for the report may be customized in two places
250. ian Minerals gt 0 5 Granitic weathering Carbonate weathering Low carbonate S102 Ambiguous ratios indicate that Silicate weathering these ions are released from silicate minerals especially if TDS is Ca Ca SO4 0 5 Gypsum dissolution lt 0 5 and pH lt 5 5 Pyrite oxidation lt 0 5 and pH neutral Calcium removal ion exchange or calcite precipitation gt 0 5 Calcium source other than gypsum carbonate or silicates gt 500 Carbonate weathering or brine or seawater lt 500 Silicate weathering Cl Sum Anions gt 0 8 and TDS gt 500 Seawater or brine or evaporites gt 0 8 and TDS lt 100 Rainwater lt 0 8 Rock weathering HCO3 gt 0 8 Silicate or carbonate weathering Sum Anions gt 0 8 and SO4 gt 20meq L Gypsum dissolution lt 0 8 and sulfate low Seawater or brine 270 Chapter 5 Reports Calcite Saturation Index Oversaturated with respect to Calcite Saturated with respect to Calcite Undersaturated with respect to Calcite The report will complete the Parameter analysis check the Attention Values and produce a result value and Conclusion on the rock source If the report values shows n a it means that no data is available and the calculation could not be performed The scroll arrows in the lower right corner of the Rock Source Deduction Report window can be used to produce a report for other samples in your database For more details please see the reference below Hounslow A W 1995 Water Qu
251. ic format for the ratio Guideline Level 1 2 and 3 Guideline Level Use the combo box to select the parameter for which the selected guideline level will be displayed The value of the cell will stay the same regardless of the sample loaded into the report Format Use the combo box to select the format for the cell value Function Value Function Use the combo box to select a function the result of which will be displayed in the cell The functions are defined in the Calculations tab of the Database Unit Use the combo box to select the unit for the parameters used in the function The result of the calculations may be different depending on the units used Format Use the combo box to select the format for the result value Range Name Report Designer Parameter The combo box lists the parameters that have the range s defined The cell will display the name of the range that contains the value of the specified parameter for the current sample e g Natural aquifer range 313 Thermometer Thermometer Use the combo box to select the thermometer function The thermometer calculations are defined in the Thermometers tab of the Database Designing a New Report continued You will now enter a Report Title for cell Al Text from the list beside the Type field type 1 in the Span next cells field Left justify for the cell alignment type General Report beside the Text field OK You s
252. ic study and bring these tables into AquaChem For more details on creating user specified LookUp tables in AquaChem please refer to the Lookup Tables in Chapter 3 6 3 1 Degradation Rates This table provides a list of Degradation Rates for organic compounds Half life values are available for various phases Soil Air Surface water and Groundwater All half life values are displayed in hours The data from this table is used for the Decay Calculator These degradation rates are from the following reference Howard P H et al 1991 Handbook of Environmental Degradation Rates Lewis Publishers 775 p 6 3 2 PHREEQC Phases The minerals list is read from the PHREEQC thermodynamic database file If no valid thermodynamic database is specified the List of Minerals will be empty This table displays PHREEQC phase names formula and molecular weights LookUp Tables 345 6 3 3 Periodic Table This table provides information for all elements in the Periodic Table This includes Name Formula Mass Valence CAS and Group Name 6 3 4 Water Standards This table contains all of the water quality standards and guidelines defined in the project database Use the comboboxes located at the top of the window to show specific guidelines levels and parameters A x Guideline wo yl Level MCL v Standard TA Type Guideline Level Param orig Unit orig CASNo Lower orig Upper orig Year Lowerfaqe Upperagc Comme
253. icate New Plot Run Close Input The input options allow you to configure various input parameters for the trend analysis Each option is described briefly below The title of the trend test configuration A description of the trend test configuration Start Date Start data for trend test analysis Samples before this date will be ignored in analysis Format MM DD YY Y Y End Date end data for trend test analysis SAmples after this date will be ignored in analysis Format MM DD YY Y Y ND Method Method for handling non detect values ND Factor The factor by which all non detect concentration are multiplied or the constant value that is assigned to all non detect concentrations MAx ND The maximum perfect of non detects allowed in dataset If this threshold is exceeded no test will be performed 286 Chapter 5 Reports Statistics Historic ND For long time intervals the method detection limit may have changed ignore gt between early and recent data and more recent detection limits are often lower When multiplying non detects by a factor the dataset may become biased Chose a ratio of historic modern MDL above which you decide to ignore non detects For example if the value is set to 10 and the modern minimum MDL is 0 1 all non detects greater than lt 1 will be ignored Min Years The minimum number of years with at least 1 sample in test interval If this threshold is not reached no test will be perform
254. ices logo shown in the bottom of the page can be easily replaced with your own company logo This is done using the Template Designer option which can be accessed by clicking the El button beside the Template combo box This option is not explored in this exercise For more information please refer to Template Designer section in Chapter 3 Next 1f you have added a legend to your plot you can add this legend to the printed page and position it on the page Legend tab below the list of Available Plots and beside the Axis tab Visible click once in the check box to activate the legend for the Piper Plot The Piper plot legend will appear in the upper left corner of the page To move the legend X Axis field and enter a value of 15 Y Axis field and enter a value of 25 Asis Legend Upper Left Corner a j5 Y 25 e visible If you have loaded the plot successfully your display should be similar to the one shown below Chapter 2 Getting Started Print Options x 0 5 Y 29 0 Available Plots Order b i J Order by station ENE Axis Legend X Upper Left Corner Y Visibl fis JV Visible ow Y fos le us Letter Portrait y E Plots per page i 01 12 2009 PROJET Sangle Prdect PROJEDTNO 2011 FR SFRSICES POLIT alerts name DATE onza Refresh Print Close Print button in the lower left corner to send the plot to a printer Close to close the pr
255. ick Close 4 3 Save Show and Identify Plot Data 198 Show Sample Data If this option is selected from the Plots menu AquaChem will display a small dialogue with the data for the selected sample Simply click on a sample point from the plot and the Info data dialogue will appear Each time you click on a new sample point the new data is loaded into dialogue An example is shown below D Program Files AquaChem50Demo aqc i i ms oj x Fie Edit View Filter Samples Plots Reports Tools Window Help Jeee HaePlAatx AWD EBREBs vp Sample List 30 Active Samples E Ca 86 7 13 6534 273 600 Stations Samples Filter Selection 1D SAMPLEID WATERTYPE 1 Mw 1 92 Ca CO3 S04 2 Mw 1 93 Ca Na S04 ClHCO3 3 Mw 1 94 Ca Na 504 Cl 4 Mw 1 95 Ca Na S04 ClHCO3 5 Miw 1 96 Ca Na SO04 ClHCO3 6 Mw 1 97 Ca Na SO04 ClHCO3 7 Mw 1 98 Na SO4 ClHCO3 SAMPLE_DATE STATI 8 15 1992 Mw 1 6 1 1993 MWw 1 6 15 1994 Mw 1 7 30 1995 Mw 1 7 28 1996 Mw 1 6 15 1997 Mw 1 841 1998 Miw 1 12 2917 24 OW 4 94 26 OW 4 96 M re 2 OW 4 97 Ca 504 Ca 504 5 23 1994 O w 4 7 25 1996 O w 4 5 15 1997 OW 4 a 8 Mw 392 Ca S04 HCO3 8 8 1992 Mw 3 9 Mw 393 CaHCO03504 6 8 1993 Mw 3 10 Mw 3 94 Ca S04 HCO3 6 15 1994 Mw 3 11 Mw 395 CaHCO3 S04 7 25 1995 MW 3 12 Mw 396 CaHCO3504 8 2 1995 Mw 3 13 Mw 397 CaHC03 504
256. iguration Opens a previously saved plot configuration 3 6 3 Save Configuration Saves the current set of plots and their settings to the current AquaChem database 3 6 4 Close All Plots Closes all plot windows 3 6 5 List of Plots Loads the List of Plots window The List of Plots contains a list of all opened plots and allows you to make changes to multiple plots simultaneously For example you may have generated time series plots for each station in your project Using the list of plots you can quickly adjust the axis extents change fonts and symbols etc for all opened plots simultaneously 122 Chapter 3 AquaChem Menu Commands Plots Menu List of open plots 3 xi Time Series Multiple Stations 1 Time Series Multiple Stations 2 Time Series Multiple Stations 43 Time Series Multiple Stations 4 Time Series Multiple Stations 5 Time Series Multiple Stations 6 Time Series Multiple Stations 7 Time Series Multiple Stations 6 Time Series Multiple Stations 9 Time Series Multiple Stations 10 fp Time Series Multiple Stations 11 EA a pH_field MW pH field Midi Mw CaCa pH field MW 4 Miw TMW SMWw 2 Mama pH field MW 4 MiW T MW SMWw 2 9 Naa pH_field Mi 4 Miw TMW SMW EK pH_field bad mi TZ CREI pH_field Miw 4 Miw 1 2 AZ pH field Midi TZ Ca Ca pH_field Mitd id Za MaMa pH_field MW 4 MiW TMW SMWw 2 Na Na pH field Miatd Mwa Mw EK pH_field bid mi aM CREI
257. iles and analyzing output files for the PHREEQC program The respective programs PHREEQC I and PHREEQC for Windows are included with your AquaChem installation CD you may link your AquaChem samples in your database to either one of these programs provided that these programs are installed and linked in the File gt Preferences dialogue These interfaces may be called from within AquaChem Interface to PHREEQC 371 AquaChem and this will allow you to run advanced PHREEQC simulations using your AquaChem samples For more details please refer to Chapter 6 The PHREEQC Basic option provides a GUI to the basic features of PHREEQC You may run simple simulations based on analysis stored in the AquaChem database this option also allows you to create PHREEQC input files can be later opened with more sophisticated graphical user interfaces such as PHREEQCI or PHREEQC for Windows versions of PHREEQC Although this chapter describes how to create PHREEQC input files with the PHREEQC Basic version the concept of hydrochemical modeling and the PHREEQC program will not be discussed in detail It is recommended that you read the PHREEQC user s manual before performing any complex hydrochemical simulations For your reference the PHREEQC user s manual and source code may be downloaded from the following web site http wwwobrr cr usgs gov projects GWC_coupled phreegqc In addition the PHREEQC user s manual is available on the AquaChem inst
258. ils window is active sample Detail Options NN a click Options from the View menu to Analysis Functions access the Sample Details Options dialogue as shown on the right Yes no Show MOL no Show Precision Under the Analysis tab you can edit the settings of the Sample Details window Show Outlier specifically the Measured parameters tab Fields can be turned on or off by selecting Yes No from the relevant combo box You may also select the alternative units a default parameter group and enable disable guideline exceedances to activate or deactivate this option You may show or hide the following columns Highlight E sceedences e Comment allows you to add a comment for each measured value e g any difficulties encountered while measuring a particular parameter e Standard select a level within the current water standard to be displayed with every measured result e Protocol protocol used for sample measurement e MDL method detection limit e Precision precision of measurement e Outlier outlier check box data considered outliers will no be shown on plots or included in calculations e Alternative unit displays an alternate unit e g meq L when a value is expressed in mg L e Alternative unit format the conversion process from one unit to another may generate many decimal places Use this filed to set how many decimal places you want to appear e Default parameter group the parameter group that is l
259. imilar to the one below will appear with default settings for the necessary parameters and plot settings Piper Plot Options i X Cations Anions Parameter Label Factor Parameter Label Factor Plat Title Ej Symbols El W Labeled Ticks Al Y Legend se _ Labels E Axis Titles Al I Show Grid Set Default After the plot has been created there are two ways to access the Plot Options dialogue e Click View gt Options from the main menu when a plot window is the active window or e Right mouse click on the centre of the plot window The Plot Options dialogue is typically divided into two major parts the Parameter Series Options and Plot Options The Parameter Series Options portion of the dialogue allows you to set up various parameters of the plot while the Plot Options portion allows you to set up such plot features as the legend symbols title and labels Simply click the E button to load the appropriate dialogue Chapter 4 Plots e Parameters Dialogue Contains information on the parameters series used in the plot axis labels and font options axis titles and ranges and toggles to turn the plot gridlines or axis ticks on off e Title Dialogue Contains options for plot title position and font size e Symbols Dialogue Contains options for symbols used in the plot proportional symbol options etc e Legend Dialogue Contains options for displaying a plot legend legend title and display features e La
260. int options window and return to the AquaChem active samples list 2 2 3 Exporting Plots as Graphics File Upon returning to the main AquaChem window you will see that the active sample list window 1s open and you should still have the Piper Plot window open In addition to printing the Piper plot you will now save this plot as a graphics file so that 1t may be inserted into an external report Piper plot window to make this the active window File from the main menu and then choose Export and finally Image You will then be prompted to enter a filename for the plot Browse to the desired folder on your computer then enter a name for the file For this demonstration you will save the file in the AquaChem folder Creating Plots 39 type Piper as the filename for the plot Save The plot will be saved as a WMF Windows MetaFile graphics file This file can be opened using most conventional graphics editors or the file can be directly inserted into a word processor application X button in the upper right corner of the Piper Plot window to close this plot window In the next section the Report options will be briefly demonstrated 2 3 Creating Reports AquaChem allows you to choose from 9 data analysis reports and perform 6 different statistical tests on your data For this demonstration you will briefly examine the generic Report options and create a Statistics Report The Summary Statistics report provide
261. ion However gases may be specified with a partial pressure equal to zero at the start of the simulation In this case no moles of that component will be present initially but some gases may evolve during a reaction simulation such as oxidation of organic material As a result the partial pressure of all gases included in the gas phase stays constant and the excess gas is removed from the solution as the gas bubbles Pressure calculations are computed using the ideal gas law PV nRT where P defined pressure V volume n number of moles of the gas R universal gas constant T temperature Creating PHREEQC Input Files 387 388 AquaChem provides a list of available gases to choose from and allows you to easily add multiple gases to the Gas Phase Assemblage To add a gas phase assemblage to the simulation e Click a to add a new line to the grid e Under the Gas Phase field double click in the first empty cell and a combo box with a 7 button will appear listing the available items e Select the gas you need and press lt Enter gt on your keyboard The gas will appear in the grid e Enter a partial pressure value for each gas under the Part Press column If you wish to add air to the solution click on Air button and the major components of air will be automatically added to the list with their partial pressures at 1 bar To remove a gas from the Gas Phase Assemblage table select the gas to remove and th
262. ion In this frame there is also a Plots per page field This allows the user to specify how many plots they would like to appear on each page when printing multiple plots Plot arrangement and page layouts can be saved as templates at anytime by selecting Save as Template from the File menu AquaChem includes the following pre defined print templates e US Letter Portrait e US Letter Landscape e A4 Portrait e A4 Landscape The default template selection is None meaning no print template is selected If None is selected you have the option to enter a two line title at the top of the page plus a one line footer at the bottom of the page If the pre defined print templates are not satisfactory for your needs you can easily create your own customized print templates using the Template Designer option available by clicking the lt button beside the template selection list For a detailed description of this component please refer to the Template Designer section in chapter 3 If you select one of the pre defined print templates a list of available descriptor fields will appear and the Print Preview window will be updated to reflect the layout of the selected template Fill in the project specific plot description fields under the Page Layout options Depending on the template you may enter information for CLIENT PROJECT PROJ DATE DESCRIPTION An example of the Print Preview window with Fields is shown below
263. ion coefficient close to 1 The correlation coefficient 1s a function of ratios rather than absolute values The difference in absolute concentrations 1s expressed by the Euclidean distance Chapter 5 Reports 2 Hi d l L n where x denotes the kth variable measured on sample i and x is the kth variable measured on sample j For each sample n variables are measured The distance between sample i and sample j 1s d gt gt gt eb d eb a o a N ep Sample x C Sample x A Sample X B In the examples above comparing Sample x to Sample y the following conclusions can be made A high similarity B high similarity but sample y is diluted with respect to sample x C low similarity 5 3 Mix Samples The Mix Samples Report generates solution concentrations resulting from the step wise mixing of specified proportions of two selected samples from your database When you select Reports from the main menu and then Mix Samples the following dialogue will appear 261 Mix Samples 262 Mix Samples ee xi Select Solutions 18 OW 2 55 Na Ca ClSO4 22111995 Dw el an 19 0w29 NaCaCls04 7 24 1998 ow el Mode Parameters sl ale ds Optimize zi x Add jot to 05 Parts of Solution 1 to Solution 2 Number of Steps 5 set Default In the Select Solutions frame press the le button beside Mix and With fields to select a sample from the available solutions sampl
264. ions 6 1 11 Oxygen Solubility 338 This function allows you to calculate the oxygen solubility of a given sample as a function of elevation and temperature It is accessed from the main menu via Tools gt Calculators gt Oxygen Solubility Oxygen solubility x OW 2 97 DO capacity mal Chapter 6 Tools Dissolved oxygen saturation values are calculated using the American Society of Civil Engineers formula American Society of Civil Engineering Committee on Sanitary Engineering Research 1960 DO 14 652 0 41022T 0 007991077 0 000077774 T where DO dissolved oxygen saturation concentration mg L T water temperature degrees Celsius This formula represents saturation values for distilled water at sea level pressure The Dissolved oxygen saturation consecrations generated by the formula must be corrected for elevation above mean sea level due to differences in air pressure as well as differences cause by air temperature changes The correction factor is calculated by the Oxygen Solubility Calculator using the following f 2116 8 0 08 0 0001154 2116 8 Reference Lin S 2001 Water and wastewater calculations manual McGraw Hill New York pp 6 8 6 2 QA QC 6 2 1 Reliability Check QA QC This Reliability Check report helps you confirm the validity of the measured sample data When you select this report the following Reliability Check window will appear la Reliability
265. iple Series 1 ES ioj xj Box and Whisker Plot Stations If you select Box and Whisker Time the analysis will be performed on all samples in the Sample List AquaChem can aggregate the samples by month season or year Note that the season and month group may include samples from different years and are particularly useful for seasonal analysis Box and Whisker Plot Options AIS Parameter E Aggregate by Month Whiskers Mind as F Show binhas Points Format EE Plat Title k Lines E Color x W Legend ES Standard TA e Show Grid Set Default Apply OF Cancel An example of the Box and Whisker Time plot is shown in the figure below Fill Style 208 Chapter 4 Plots E Box and Whisker Time 1 E E af x Box amp Whisker Time 1982 15 195 18 16 13871 10 Select the statistics to be displayed as whiskers using the Whiskers combo box Whereas the extent of the central box is standardized 25 75 quantiles the extent of the whiskers is not The whiskers combo box therefore lets you choose which position of the tails of the underlying population should be used to displayed by the whiskers Min Max extent 5 95 or 10 90 quantiles If the whiskers are defined as a quantile value then the minimum and maximum values can be added as a further information to the plot and will be shown as points above and below the whiskers Click the E button besi
266. is tool allows you to convert any species into a different form This is useful to express a measured amount of a parameter as a different aqueous species in mg L For example you may convert Nitrogen as NO3 into Nitrogen as N or vice versa Unit Calculator This tool performs basic unit conversions for length time volume density mass etc Calculate facies This command calculates the Watertype expression for all highlighted samples Corrosion and Scaling This tool estimates a samples tendency for scaling or corrosion Oxygen solubility This command allows to calculate the theoretic solubility of oxygen based on the temperature and elevations of using the American Society of Civil Engineers formula 3 8 2 QA QC Reliability Check The Reliability Check report allows you to confirm the validity of the measured sample data There are a number of tests provided in AquaChem which can provide insight into the reliability of your analysis Tools Menu 129 Compare Duplicates This report allows you to compare any two records with matching DuplicateID s and determine where they differ for each concentration result Find Duplicates The Find Duplicates utility allows you to find and remove duplicate samples or stations Find Duplicates xj r Options Search for duplicates is based on the following Parameters SamplelD I Match all Parameters Analysis_Date Project x t Find Remove Duplic
267. itial composition of water in the aquifer e composition of inflowing infiltrating or injected water e properties of the aquifer mineralogical composition amount and initial composition of exchanger places and gas composition The operations described below are required to transform laboratory results into PHT3D ready input Solutions All units must be expressed in mol l plus there must be a perfect ion balance between anions and cations This is achieved by first running a PHREEQC simulation and allowing an automatic charge adjustment typically on an element which is sufficiently abundant to achieve a balance and which is not considered important for the type of reactions studied through this model In many cases chloride 1s a good candidate Further PHT3D requires total inorganic carbon as input as opposed to alkalinity which is usually reported in lab results Again this requires that the original solution is run and total inorganic carbon is read back from the simulation output file Minerals Typically the laboratory results are provided in ppm or percentage mineral related to lkg of aquifer material PHT3D requires the number of mols of mineral related to the mass of aquifer material in contact with 1 liter of pore water This requires knowledge about the porosity and density of the aquifer material For example an aquifer having porosity of 20 and density of 2 7 g cm will have a volume of 4 liter of rock around every liter of po
268. its E om 760 o y WW Format El Format A oe A M m Plot a 720 Title ay Symbols El Legend z M Show Grid 7 00 Lines w Set Default ln 4 5 14 Quantile Plot The Quantile chart plots the ranked data from lowest to highest on the background of lines that denote 25 Quartile Median and 75 Quartile Plot Details 235 Quantile Plot Options is Y Axis Units Format af Format Parameter Ca Ei moa y Plot Title El Symbols E Legend a M Show Grid Set Default X Axis frame E Quantile Plot Ca 2 O x Quantile Plot Q25 Median Q75 Ca mg l o a 40 a a 100 Frequency 96 Use the E button beside Format to set the Y axis options Y Axis frame Select the parameter to plot by clicking the button and choosing from the parameter 8 p list If the chosen parameter has units a Units combo box will be presented in which you can select the desired units Use the E button beside Format to set the X axis options Plot frame Use the Bil button beside Title Legend and Symbol to set their options Check the box beside Show Grid to display the gridlines on the plot 4 5 15 Radial Plot The Radial plot is used to compare multiple parameter values for a single sample and to compare the ratios of these values for many different samples An example of the Radial plot and the corresponding Ra
269. ive Samples lO xl Stations Samples Filter Selection LID SAMPLEID_ WATERTYPE SAMPLE_DATE STATIONID SYMBOL WEP Miw 1 92 Ca Na 504 Cl 21 E 2 MW 1 93 Ca Na SO04 Cl HCO3 6 1 1993 Miw 1 3 Mw 1 94 Ca Na 504 Cl 6 15 1994 Miw 1 4 Mw 1 95 Ca Na 504 Cl HCO3 7 30 1995 Mw 1 5 Miw 1 96 Ca Na 504 Cl HCO3 7 28 1996 Miw 1 6 Mw 1 97 Ca Na S04 Cl HCO3 6 15 1997 Mw 1 7 MWw 1 98 Ca Na 504 Cl HCO3 8 1 1998 Mw 1 32 8 MWw 3 92 9 Miw 3 93 10 Miw 3 94 11 Miw 3 95 12 Miw 3 96 13 Mw 3 97 14 M Ww 3 98 15 OW 2 92 16 OW 2 93 17 OW 2 94 18 Ow 2 95 19 OW 2 96 20 OW 2 97 21 OW 2 98 22 OW 4 92 23 OW 4 93 24 OW 4 94 25 OW 4 95 26 OW 4 96 2 OW 4 97 28 OW 4 98 Ca 504 HCO3 Ca HCO3 504 Ca 504 HCO3 Ca HCO3 504 Ca HCO3 504 Ca HCO3 504 Ca HCO3 504 NaCa Cl SO4 NaCa Cl SO4 Na Ca ClS04 Na Ca ClSO4 Na Ca ClSO4 Na Ca ClSO4 Na Ca C1 504 Ca SO4 Ca SO4 Ca SO4 Ca SO4 Ca 504 Ca 504 Ca 504 The samples are now ready to be plotted 8 8 1992 Miw 3 6 8 1993 Miw 3 6 15 1994 Mw 3 7725 1995 Mw 3 8 2 1996 Miw 3 6 6 1997 Miw 3 7 30 1998 Mw 3 8 1 1992 OW 2 6 5 1993 OW 2 6 12 1994 OW 2 722111995 OW 2 7 24 1996 OW 2 64141997 OW 2 7 24 1998 OW 2 7 15 1992 OW 4 5 25 1993 Ow 4 5 23 1994 Ow 4 6 12 1995 Ow 4 7725 1996 Ow 4 5 15 1997 Ow 4 7 12 1998 OW 4 000702 fa fe fe fe fe fe e 0 09 09 0 0 0 WMH hw Ph PP fo Chapter 2 Getting Started 2 2 Creating Plots Creating Plots AquaChem allows you to plot your sample dat
270. ive combo boxes and click Calculate again Appendix A
271. l A two sided test for either increasing or decreasing trend can also be obtained using probability values For n gt 10 then the normal approximation Z is calculated as follows If S gt 0 then ma S21 vary If S 0 then Z 0 If S lt 0 then q A A var s gt Where var S is calculated according to the formula used for the Sen s slope estimator The quantity Z can be compared to standard normal cumulative distribution probabilities to test the null hypothesis of no trend In the Statistics Report window the S value is displayed as S M K and the Z value is displayed as Z M K For more details on the Mann Kendall test please see the reference below Gibbons R D 1995 Statistical Methods for Groundwater Monitoring p 178 After you have selected a test to use in trend calculation select the parameter for which you wish to calculate the trend All stations will be displayed in the Data tab sorted by date in ascending order At this point you can de select any samples you do not wish to use in the analysis Simply un check the box beside the sample to remove it from calculations Trend analysis i z Method Mann Kendall test Ej Parameter Benzene y ug l 0 Confidence g5 Data Flot Results Raw Data Use SamplelD Benzene Date Delta 0 5 7151932 50 87171992 O 581332 50 6 15 1932 0 5 5201993 20 67171993 20 67571993 O 67871993 0 5 52341994 10 6 12 1934 10 6 15 1934 0 6 15 19
272. l composition using the so called implicit option for the exchange simulation As for the solution the PHREEQC output can then be used as input for PHT3D Create Input Files For models comprised of many species data entry and associated conversion and transformation may turn out to be very tedious AquaChem therefore includes an option to facilitate this data entry as explained below Requirements e A VMOD project must exist since AquaChem reads information from the vmf file e A VMOD installation must exist on the local computer or network since AquaChem needs to have access to the vmod xml file in order to find the thermodynamic database To create a PHT3D input file Generate PHT3D Input from the Tools gt Modeling menu and the screen depicted in figure below will appear 362 Chapter 6 Tools Export to PHT3D import ready data General Solution Aquifer Preview YMOD Program Folder MOD Project PHT3D Engine PHREEGC database _ Simulation time days Steps Each tab is described in detail below General Tab Modeling The VMOD Program Folder field allows you to select the VMOD installation folder where the vmod xml file is located Click the button beside the VMOD Program Folder field in the top right corner and navigate to the VMOD installation folder Select the folder and click OK The VMOD Project field allows the user to specify the folders where the
273. l e x Export Close Use the button to add parameters to export X and Y coordinates are selected by default and cannot be removed To create the destination file click the ES button beside Filename field The following dialogue will load Export Data ETE Flename y Save astype Microsoft Excel files 2ds Cancel 4 Type in the name of the destination file that you wish to create and click Save You will be returned to the previous dialogue and the File name field will now be filled with the appropriate address 68 Chapter 3 AquaChem Menu Commands Data File Menu Click Export to export this point theme shapefile The values for all specified parameters will be included for every point in the attribute table If a Map plot is active selecting the File gt Export gt ESRI Shapefile option will produce a point or a polygon theme shapefile depending on the currently active symbol type If the map shows a plain symbol scaled symbol or a pie plot then a point theme will be created holding all the chemistry per point in the attribute table For example for a pie plot all parameters for a plain symbol just StationID If the map plot shows a Stiff or Radial diagram per sampling point then the respective diagrams are exported as polygons along with the current symbol label and the data attributes Since these polygons are defined in map coordinates you should optimize the symbol size in AquaChem acc
274. l see several buttons The function of each button in order from left to right is as follows Move to top moves a parameter to the top of the list EN Move up move the parameter up H Move down move the parameter down Move to bottom move the parameter to the bottom of the list m a Chapter 3 AquaChem Menu Commands Ba Sort alphabetically sorts parameter list alphabetically dh Add new parameter adds a new parameter x Delete parameter deletes the selected parameter s Each parameter has a corresponding name label and info so that it can be easily identified in the database and incorporated in to plots calculations and modelling with PHREEQC Below is a list of the required fields for the various parameter types Sample Description Parameters and Station Description Parameters require the following Parameter Details e Internal Key e Form Label e Description e Type One of the new features of AquaChem is the ability to modify the type of the existing parameters for the station and the sample table Depending on the Type of a parameter different details need to be provided Type Integer Long Single Double e Unit e Format Type Text e Length e List of Values optional Type Memo e Length Type Boolean and Date e No additional parameter details A Measured Parameter requires the following Parameter Details e Internal Key e Form Label e Description e Formula e Formula Weight g
275. lage is identified by a unique Number and a Description so they can be easily recognized in the Input Output files and reused in later simulations The Save Solution as field allows you to save the composition of a simulation by creating a new exchange assemblage These new elements can then be used as input data for subsequent PHREEQC simulations Each of these new elements must be identified by a unique number that is not already in use If you specify a number that is currently in use the new element will overwrite the old element 7 3 4 Gas Phase Assemblage The Gas Phase is used to equilibrate a solution with a finite volume of gas This simulation is not applicable if fixed partial pressures of the gas components are desired for this case use the Mineral Phase option instead and fix a gas with a partial pressure 386 Chapter 7 GeoChemical Modeling with PHREEQC that has an infinite volume of gas phase An example of the Gas Phase Assemblage dialogue 1s shown below Simulation B Step Gas Phase Assemblage 3 Solutions Description Gas Assemblage gt Equilibrium Phases ambei iz to po Exchange Assembla n Gas Assemblage Al Critical Pressure atm i 1 CcO02 a E rf Initial volume liter i 0 Temperature C 25 0 x Durning a reaction equilibrate gas phase with solution Save Solution The Gas Phase option will equlibriate the solution with only those gases which are defined in the simulat
276. laying the number of imported records Click the Close button to complete the import process The imported time series can now be viewed in AquaChem by selecting Tools gt Lookup Tables gt Time Series from the main menu Please see for more information For information on showing time series data on time series plots please refer to Time Series Plot on page 247 3 1 7 Export The Export option allows you to export the data or plots for use in other applications such as Visual MODFLOW and Hydro GeoAnalyst The Export command is only available when the Active List window or a graph window is currently active 66 Chapter 3 AquaChem Menu Commands Image When any graph window is active the File gt Export gt Image option is available Clicking this option will load the following dialogue Save in E AquaChemsi e e Fa DOCS 5 WQStandards My Recent Documents Desktop Documents er My Computer mm File name Sample e My Network Save as type Windows Metafile WMF Places Z You have the option of saving the image in WMF Windows metafile format ESRI Shapefile This option 1s available only when you have the Active Samples list or a Map plot active and it allows you to export the data as an ESRI shape file SHP If the Active Samples list active selecting this option will load the following dialogue File Menu 67 Export to Shapefile x Data Preview Filename PO 8 e
277. lculated e g enter 0 25 for a quartile or 0 5 for the median Statistical Functions Minimum 7 Maximan Range Max Min Inter Quartile Range 0175 0125 Arithmetic Mean Standard deviation Quartile CI Confidence Interval Mew COFEE aa El E Select Close Once you are finished click OK to load the Table View window View Menu 105 106 lol In this dialogue the colored cells indicate sample exceedences as defined by the currently selected Water Quality Standards WHO CCME or US EPA Samples which exceed the guidelines will be shaded with the appropriate color as defined in the File gt Preferences gt General At the top of the table view an water quality standards table is displayed You may edit the data in this window as needed simply edit the required cells with new values New data will be automatically saved to the database NOTE You may not edit a cell displaying a station parameter The reason for this is that the station parameters are not entered for each sample instead each sample has a reference to the station table Editing a station would edit this station in all samples where it is referenced If you need to reference a different station for a sample use the Assign Station option when you are in the Sample Details window Sample gt Assign Station If you need to assign a station that does not yet exist in the database create a new station using the Station gt New command
278. le CAProgram Files AquaChem51 mportD ata le Format Samples as Rows Settings E __ O l Start importing data at row 2 Match CAS to parameter using row W f Add all imported records as new samples 7 Check for existing samples in the database and overwrite values Preview data CAE EEN ENFADO Se EE sandi til T 5 92 D33750 2 408147145 zandy till 671793 D33750 2 408147145 sandy till 615494 533 50 2 46147145 eli Bl 390 OR BIR AAA E m lt Previous Next gt Close The remaining import options can be left as is Next gt In the next dialogue AquaChem requires you to match the fields in your file to the required AquaChem parameter fields For the ImportData xls file the column headings have already been prepared such that they precisely match up with the required AquaChem field headings Therefore there is no need to do manual matching However 1f there are blank fields in the AquaChem column then this indicates that the parameter names in the file are not identical to the AquaChem parameter names and Creating a New Database 23 26 the fields could not be identified For example if your file contained the parameter name Conductivity you must match this up to the AquaChem parameter Internal Key Cond Match Parameters amplelD tationl D ocation eology ample_Date 3 levation m as D El 2 L 5 I a oo Sy 0 00001 0 00 000 m
279. le field and a preview of the file should appear in the lower section of the dialogue Select the import Format for the source file Samples as Rows or Samples as Columns etc For this demonstration the Samples as Rows mode will be used Select the row from which to start importing Enable or Disable the option to Match CAS fP s Choose the import option to replace or append the existing samples 55 Import Options E Ba Data Source File E Pragram Files AquaChem SimportD ata le Format Settings Start importing data at row Match CAS to parameter using row Samples as Rows Z Ry pS f Add all imported records as new samples Check for existing samples in the database and overwrite values Preview data zandy till sandi till zandy till amnia kill 015492 641493 6415494 INTO lt Previous Next gt Close S39700 2 49747145 oaofou2 48147145 S39700 2 46147145 ed A PAL O Md A FE e Once you have entered the necessary details in the first import options dialogue press the Next gt button to proceed Step 2 Match Parameters The next step in the Import data options is to Match Parameters The Match Parameters frame contains a table listing the Column numbers the Source text file headers the Units in the text file and corresponding AquaChem parameter Internal Key values as shown in the following Import Options dialogue Import Options Match Parameters B E
280. leave the default settings and then click the Next button 410 Appendix A 411 Create a New Data Source to SOL Server Sa Logi IL Hasswond lt x Conc Heb Choose your HGA database from the Change the default database to combobox and select Next Microsoft SQL Server DSN Configuration RES HGA Database 7 Ereate temporary stored procedures for prepared SWL statements and drop the stored procedures Only when vou disconnect y WIEN poy dleconnectanda as appropriate while pou are connected Use tne falover SUL Server ii tine priman SAL Server le mat awalane lt x Canos Heb 412 7 In the next dialog leave the default settings and select the Finish button Microsoft SQL Server DSN Configuration S x Change the language of SQL Server system messages to English e Use strong encryption for data W Perform translation for character data Use regional settings when outputting currency numbers dates and E times FF Save long running queries to the log file EADOCUME sahin LOCALS 15T emp OUER Browse Long query time milizeconds 20000 Log ODBC driver statistics to the log file EADOCUME wahini LOCALS 15T empss TAT S L Browse lt Back Cancel Help 8 Finally click the Test Data Source button to test your ODBC connec ODBC Microsoft SOL Server Setup i j x A new ODBC data source will be created with the following configura
281. lected e One analyzed value for each Row each new row contains new measured values The minimum information that has to be provided in each row is as follows SampleID being unique for each Sample StationID Parameter name value unit where valid units are mg l ug l ng l Typically this format will thus contain further columns with analysis metadata such as MDL method detection limit method used for the measurement Protocol Precision of measurement etc These meta parameters are however not required in the import file e Station Data only import just the Station Description fields such as X Y Z Location Station Name Well depth etc This can be useful if your source data for stations and measurements is kept in separate files It is then recommended that you import the station data before analysis results If you select this option each station must be in a separate row e NWIS Stations import station data from the National Water Information System NWIS file format txt e NWIS WO import water quality data from the National Water Information System NWIS file format txt Note Be sure to import the corresponding stations before importing WQ data e PHREEQC Output import PHREEQC output data as AquaChem samples For more information on importing PHREEQC output data please refer to Importing PHREEQC Output on page 61 Note NWIS http nwis waterdata usgs gov nwis 1s a large network covering the
282. lecting samples stations in the active list with the mouse remember that AquaChem supports the standard Windows selection functions press lt Shift gt or lt Ctrl gt to select multiple records Omit selected This option hides the selected sample s or station s from the active list These samples or stations are not deleted they are simply not shown in the active list window so that you may work with a subset of the database Invert Selection Use this command to select all records that are not selected and de select all records that are currently selected Select Associated Samples Stations Use this command to select all samples which are associated with a station s or vice versa For example 1f you are in Stations mode and you want to locate all samples which are associated with a selected station simply click Filter gt Select Associated Samples then switch to the Samples tab and those samples which are associated with that station will be highlighted This command can be applied to multiple stations or samples Use the lt Shift gt or lt Ctrl gt keys on your keyboard to select multiple records 110 Chapter 3 AquaChem Menu Commands Open Selection This command allows you to retrieve a previously saved data selection Open Selection 3 In the Open Selection dialogue select a previously saved selection from the list and press OK All records belonging to the selection file will then be highlighted in the active
283. levation ScreenTop 8 Sample Depth O 13 Temp o 56 StationlD SamplelD s Y Elevation Sample Depth pH Eh Temp Cond TOS lt Previous Next gt Close Chapter 3 AquaChem Menu Commands File Menu There is also an option to apply a multiplication Factor to the incoming data set A multiplication factor is needed if the species for the same parameter do not correspond For example if Silica is expressed in the import file as mg L Si and as mg L S102 in the database In order to calculate the transformation factor for the respective species you may use the Species Converter available in the Tools menu In this dialogue you are required to match up the data in the source file to the appropriate AquaChem parameter labels If there are blank fields in the AquaChem column this means that no match parameter was found in the database This may be due to the lack of this parameter in the database or that the parameter is spelled differently in the Source file If the cell stays empty the respective parameter will not be imported For example if your text file had the parameter name Conductivity you must match this up to the AquaChem parameter Internal Key name Cond Blank fields indicate that AquaChem has not found a matching parameter in the database If a matching parameter should exist but might be spelled differently than in the data source you may select it using the steps below Import Options Match
284. lings However normal groundwater samples should fulfill all the criteria mentioned above The scroll arrows in the lower right corner of the Reliability Check window can be used to produce a report for other samples in your database For more details please see the reference below Hounslow A W 1995 Water Quality Data Analysis and Interpretation CRC Press LLC p 23 6 2 2 Compare Duplicates QA QC Field duplicates are a common quality control method for water quality data A field duplicate is a duplicate sample collected by the same team or by another sampler or team at the same place at the same time It is used to estimate sampling and laboratory analysis precision AquaChem allows two ways of comparing duplicates as shown in the dialogue below 34 342 Duplicates Mode f 2 Samples all parameters Multiple samples one parameter 20 Ow 4 90 1 La 504 2121998 Dw el 29 OW 4 de 2 Ca SO4 22121998 Dw el Below is the resulting report window la Compare Duplicates E Jol xj Parameter Unit Samplel Sample2 dif dit Sampling Date E A Otat 4 37 94191997 5191997 CA 504 CA 504 test comment False False 3 3 m 30 w 0 00 75 75 0 00 mgl 1024 1024 0 00 uScm 1081 1081 0 00 T 13 5 135 0 OD mg l E 8 68 D 00 mal 23 23 D 00 Calcium mal 263 6 2636 OF 007 Print Save Close Mode Two samples all parameters will compare
285. list If you want to work exclusively with the samples from the selection file select Show Only selected after opening the selection file Selections can also be retrieved from the active list as shown below m Sample List 28 Active Samples Stations Samples Filter Selection 1 m1 32 Ha Ca 504 CI 2 M w 1 93 Ha Mg 504 Cl 3 Miw 1 94 La Na 504 El 4 Miyw 1 95 Waterloo ed 72301995 Ca Ha 504 Cl O Miw 1 96 Waterloo Mt 122821996 Ca Ha 504 Cl E MMY 1 97 Waterloo Mt 6715 1997 Mg Ca Na 504 A A A CEE A A LA CASA Oa l Save Selection The Save Selection command saves the list of currently selected samples or stations to your database In the Save Selection dialogue enter the name of the file This file can be opened in later sessions to work with the same subset of the database Save Selection ES wraterlad Filter Menu 111 3 5 Stations Samples Menu This menu is automatically updated to reflect the current context sample or station of the records list in AquaChem If the Samples tab is selected in your list or if you have a Sample Details window active then this menu item will show as Samples If the Stations tab is selected in your list or if you have a Station Details window active then this menu item will show as Stations Each of the Stations Samples menu item is explained below 3 5 1 New This item allows you to create a new sample or a new station When you select Stations gt New
286. ll x e Show only symbols present in the recordlist Identify Samples Symbol Connecting Line Color Mi E i l e lo z Symbol Preview 1 Apply Close type MW 1 in the new line that is added lt Enter gt on your keyboard to accept the new name You will now add three more symbols ma button type MW 3 for the new symbol lt Enter gt on your keyboard Chapter 2 Getting Started s button type OW 2 for the new symbol lt Enter gt eo aja button type OW 4 for the new symbol lt Enter gt Once you are finished you should have five symbols listed for the Default symbol group as seen in the figure below Define Symbol or Line Symbols Options Default ka Bi Symbol Name on Legend Default Auto Select All Unselect All 8 6 8 Se Aa x Load Preconfigured Symbols Apply Color Schema W Outline e Fill e Line Next you need to define the necessary symbol properties Symbol 2 MW 1 from the list E A Edit button The Default Symbols dialog will appear on your screen Creating a New Database 29 Choose a symbol character from the list of available symbols Simply click on the desired new symbol shape Default 5ymbols 2 Symbal Connecting line Size fho Color MM E Fill Color A Outline width o Fill style Solid Choose a Color for the new symbol To acc
287. ll appear Chapter 5 Reports Simply choose the desired parameter and press the Select button and this parameter will be included in the Parameters report You can use the Ba button to sort the parameter list alphabetically allowing you to quickly locate a parameter In addition some reports allow you to choose from several parameter categories which are available in the combo box at the top of the Parameters dialogue Once you are finished press the Close button to close this dialogue Set Default When the Set Default button is pressed the current parameter settings will be used as the default parameter settings for all new reports for the selected report type El The Select sample button loads your list of active samples and allows you to select a sample for the Report Double click on the desired sample to load this into the Report options A generic report window is shown below la Water Quality MW 1 93 Eh 5 x Sample Ww 1 6 1 7993 Standard WHO Guidelines for Drinking Water Quality 2003 Parameter Lr Value MEL As ugl 10 10 Hg ugl 5 Ba mas 0 72 07 F mal 2 3 1 5 Benzene ugl 0 10 El al al al fe E Es In some Report windows you will find the following buttons The scroll buttons allow you to generate a Report for other samples cf a a ca in your active list These buttons can be found on the bottom of the Report window The function of these buttons in order
288. lots NOTE This feature is applicable only to plot types that represent one distinct sample per plot Pie Radial and Stiff plots only 186 Chapter 4 Plots To setup the Automatic Plot Title features close all plot windows and ensure the sample list is the active window Select File from the main menu then Preferences From this dialogue choose the Plots tab and a window similar to the one shown below will appear Symbol Font jan C Symbols E Time Series multiple Parameters Time Series multiple Stations Symbol highlight color ma ES Field Separator Save Close Under the Plot Title Options section in the lower left corner you can specify which parameters you would like to appear when using the automatic title option Parameters can be arranged and added removed using the up down add or remove buttons Once you are satisfied with the parameters you must specify a Field Separator This will be the character that separates the parameters in the title of the plot You can use any character as the field separator however the most common are a hyphen comma or semi colon Below you can see an example of the plot that uses the automatic titling feature with specified parameters Common Plot Features 187 n Stiff Sample MW 3 96 2 hes 024 956 Ca HCOd rT T T TT T T TT 1 D 6 28 4 8 12 16 Didneqh NOTE By default all Pie Radial and Stiff plots will be
289. ls features must be activated checked before the options dialogues can be loaded Check the boxes beside Labeled Ticks and Show Grid to display the tick values and grid lines on the plot Click the A button to change the font of the Labeled Ticks and the Axis Titles Right Plot frame The right plot is located to the right of the central rectangle of the Durov plot Choose which parameter to show on this plot by selecting the E button located beside the Parameters field You may also choose the desired Unit and customize the appearance of the Axis Bottom Plot The bottom plot is located below the middle grid of the Durov plot Choose which parameter to show on this plot by selecting the E button located beside the Parameters field You may also choose the desired Unit and customize the appearance of the Axis 4 5 5 Geothermometer Plot 214 Geothermometer plots can be used to test the quality of geothermometer estimates for a given geological and hydrogeological situation Different geothermometers can produce very different results when applied to the same water sample s Each geothermometer has a set of conditions which must exist for reasonable values to be calculated For example if the in situ temperature was not sufficient to attain rock water equilibrium the aquifer composition may be different from the one assumed by the geothermometer Using conventional geothermometer graphs log K 1000 T plots you can check
290. lved metals criteria that are hardness dependent please refer to the National Recommended Water Quality Criteria document by the United States Environmental Protection Agency available on line at the following address http epa gov ost criteria wqctable Chapter 5 Reports Saving Standards To save the changes made to your hardness dependent standard click the Save button located at the bottom of the dialog Duplicating Standards You may wish to create a duplicate of an existing standard to use as a template for creating new standards To create a duplicate click the Duplicate button located at the bottom of the dialog 5 6 Rock Source Deduction The Rock Source Deduction report allows you to gain insight into the possible origin of the water sample The results are a general overview based on ion ratios found in a sample which are compared to ratios of the respective ions in reactive minerals If results do not meet expectations the result should be confirmed with more detailed study based on multiple samples aquifer mineralogy analysis modeling and with the use of plots When you select this report the following Rock Source Deduction window will appear ia Rock Source Deduction OW 4 96 E x Sample Designation Ow 4 7 25 1996 Parameter Attention Value Conclusion Si02 mmol l gt 0 5 Wolcanic Glass or hydro thermal water possible HCO3 Si02 gt 10 Carbonate weathering gt 5 a
291. m Use the fal and buttons to change the order of the parameters Fill Style frame Use the E buttons beside Fill Color and Fill Pattern to specify these features Use the Units combo box to select the units for the parameters that require them Type in the symbol size in centimeters in the Symbol Size text box Inside Circle frame If you wish you can display one parameter as an inside circle of the pie plot Click the EN button to select the parameter from the list and enter the Maximum Value for the parameter The samples containing a Proportional parameter concentration equal or greater than the Maximum Value will have an inside circle with the maximum radius The inside circles for samples with Proportional parameter concentrations less than the Maximum Value will have a proportionally smaller radius An example of a Map Plot with Pie charts as sample symbols is shown below Chapter 4 Plots 2115160 5188502 5317715 564565 STO Soe Am Radial Diagram tab This plot will display a Radial Diagram of the selected parameters at each sample location Map Plot Options Axes Minircuire Masinnurn jauto Unit mu W Symbol Size fos cm Log scale je Ea x Fill Style Fill Color E Fill Pattern MM E Set Default Apply OF Cancel Parameters list Click the button to add parameters to the radial diagram and the x to delete them Use the Bl and El buttons to change the order of the parameters Plot Details
292. m includes the following pre defined templates ER e US Letter Portrait e US Letter Landscape e A4 Portrait e A4 Landscape In the Template Designer dialogue e Click oF button to add a new item to the template e Click 3 button to delete the currently highlighted item Note that the buttons are common to each eee See tab For example if you are in the Lines tab and you press the F button a new border line will be added You can then proceed to enter the appropriate properties for this line in the fields below The button in the Template Designer dialogue will load a Template Name dialogue as shown on the right It eee displays the full list of templates currently available and US Letter Landscape A At Portrait will allow you to create and name new templates ia Templates In the Template Name dialogue e Click UN button to create a new template e Click x button to remove an existing template To rename a template simply place your mouse cursor in the appropriate field then enter a new text label Once you are finished in this dialogue press OK When positioning a line field or graphics the X Y page coordinates displayed in the lower left section of the main Template Designer dialogue can be helpful These Chapter 3 AquaChem Menu Commands File Menu coordinates correspond to your mouse cursor location and can help you in the placement of the start and end points The Duplica
293. mbols that are not present in the plot and display just the 2 symbols in the legend Scaled Symbol Size Color This option is only active if you have symbol sizes plotted proportional to a parameter value under the Symbols options When this is activated the legend will show a scale for the proportional symbol sizes Show Line Legend Show hide line legend using this check box Frame frame Visible Show hide box around the legend using this check box Shadow Show hide the legend shadow effect using this check box 4 1 4 Line Dialogue AquaChem allows you to put a calculated or user defined regression line on your plot For Time Series and Box and Whisker plots horizontal lines can also be added to represent line features such as Maximum Concentration Limit Common Plot Features 191 192 Equation Line Properties Linear Regression Selected Dind Awg A Calculate To create a new line click the p in the upper right corner The defined line follows the basic equation of y mx b and once a new line is created you need to specify these constants for the line There are two ways of doing so calculate a linear regression trend or enter user defined values Equation tab Linear Regression frame This frame allows you to calculate the linear regression constants based on various selections e All calculates linear regression using all available stations e Selected calculates linear regr
294. mer N L 1980 PHREEQE A computer program for geochemical calculations U S Geological Survey Water Resource Investigations 80 96 210 p http gwrp cciw ca gwrp software software html Pearson E J J Lolcama J L and Scholtis A 1989 Chemistry of Waters in the B ttstein Weiach Riniken Schafisheim Kaisten and Leuggern Boreholes A Hydrochemically consistent Data Set No NTB 86 19 Nagra ReedM and Spycher N 1984 Calculations of pH and mineral equilibria in hydrothermal waters with application to geothermy and studies of boiling and dilution Geochimica and Cosmochimica Acta 48 pp 1479 1492 Stumm W and Morgan J J 1981 Aquatic chemistry 24 ed New York John Wiley amp Sons Tukey J W 1977 Exploratory Data Analysis Addison Wesley Reading Massachusetts USA pp 39 43 402 References A Active List Window Options 107 Aliases 154 AquaChem Database 136 Aliases 154 Calculations 169 Compress 137 Create a new database 21 48 Look Up Tables 155 Parameter Groups 148 Parameters 138 Ranges 165 Thermometers 167 Water Quality Standards 157 AquaChem Function 128 AquaChem Tool Bar 18 C Calculate facies 129 Calculations 169 AquaChem Calculations 172 Calculators 128 AquaChem Function 324 Calculate facies 335 Decay Calculator 325 Find Missing Major lon 328 Formula Weight Calculator 329 Special Conversions 331 Species Converter 333 Unit Calculator 334 Volume Concentration Converter 330
295. meter field manually Unless the parameter you ve chosen is unitless e g pH the Unit combo box will allow you to select the units for the parameter The Classes field defines the number of data classes or intervals into which the range of parameter values will be subdivided Each data class will be represented by a single bar on the histogram Type the number of classes bars in the histogram in the provided field Click the ES button beside Format to load the corresponding axis options dialogue Y Axis frame The number of samples within each data class is referred to as the frequency of occurrences This can be expressed as either a percentage of the total number of samples Percents or as the number of samples within each data class Number of hits Select the desired option Click the E button beside Format to load the corresponding axis options dialogue Chapter 4 Plots Plot frame Click the EJ button beside Title to load the title options dialogue Check the box beside Show Grid to display the grid lines Fill Color and Pattern frame The color and pattern of the bars in the graph can be modified using the options beside Color and Pattern Simply press the u button to access the various options 4 5 8 Ludwig Langelier Plot The Ludwig Langelier plot allows you to quickly see patterns and correlations between the major cations and anions for multiple samples An example of the Ludwig Langelier plot and t
296. meters and stations The information of each normality tests are shown Shapiro Wil W test Geary s test D Agostino s test Histogram Displays a histogram plot for the current station and parameter Plot Statistics 299 Station Displays a summary of each station in the database that has an analyzed Summary parameter value including the Min Max Count date of the First Sample and date o f the Last sample Parameter Displays a list of stations that contain data for the selected parameter Summary Options The options tab allows you to configure the various input and output options for the normality test Once you have specified the desired options you can save the configuration by selecting the Save button from the row of buttons along the bottom of the dialog Slaliors amp Parameters Options Rende Defa petting dor realy beato Ah CLF icii Input The input options allow you to configure various input parameters for the normality tests Each option is described briefly below The title of the trend test configuration A description of the trend test configuration ND Method Method for handling non detect values ND Factor The factor by which all non detect concentrations are multiplied or the constant value that is assigned to all non detect concentrations MAx ND The maximum percent of non detects allowed in dataset If this threshold is exceeded no test will be performed 300 Ch
297. modeled values for the available parameters An example 1s shown in the figure below Modeling 351 FN Sample Details Sample 0W 2 95 AE sample Station Dw 2 ES 7421 1995 Date of Analyst Sample is representative for this site Measured Calculated Modeled Description Parameter Unit Yalue Comment I Calcite I Dolomite 0 9188 Si Gypsum 1 0498 Sl Fluorite 0 1044 Si Quartz 0 5101 PHREELIE oo oy Save Close You may now do further processing and analysis with these parameter values such as plotting reporting and querying Note In addition to using the Tools gt Modeling gt Calculate Sat Indices option you can also use the Tools gt Modeling gt PHREEQC Basic option to calculate saturation indices for multiple samples From the PHREEQC Basic window click on the Solutions branch of the tree left side then select the samples of interest and ADD them to your solutions list using the Green Plus button Then click on the Simulation branch of the tree left side and click the Selected Output tab Choose the equilibrium phases minerals you are interested in then RUN the PHREEQC program Once the run is finished click on the Spreadsheet Tab and you can find the Saturation Indices These can be saved from PHREEQC basic or simply Copied and Pasted into another program 6 4 2 Calculate pH 352 This tool can be used to estimate a
298. mon sample preservation techniques 6 4 Modeling Modeling The Modeling option under the Tools menu provides links to the PHREEQC geochemical modeling utilities PHREEQC provides six options for geochemical calculations Option 1 Calculation of the aqueous equilibrium activities and saturation indices based on a sample analysis Option 2 Calculate pH based on a sample analysis Option 3 Calculate Eh based on a sample analysis Option 4 Calculate bicarbonate and carbonate concentration based on the measured total alkalinity and pH Option 5 Equilibrate with minerals present in the sample Option 6 Basic forward modeling such as mixing samples adding minerals or chemicals to a solution or raising temperature Option 7 Advanced modeling such as transport calculations inverse modeling etc Option 1 Calculate Saturation Indices and Activities AquaChem allows you to quickly calculate saturation indices and activities for the modeled parameters listed in your database the results are automatically saved back to your database provided that the fields exist in the database For example to read back 347 348 the calcite saturation index calculation you need a field SI_Calcite specified in the Database Options Modeled Parameters section Option 2 Calculate pH AquaChem allows you to use PHREEQC to calculate a pH value for your sample This can be used in an instance where you do not have a pH value for your sample
299. mple age Based on Template DA Documents4quaChemnTEMPLATE TPL e Below the New Database Name field in the Based on Template field you must specify a database template file to use for the creation of your database If you are a new user to AquaChem it is recommended that you use the Template TPL file as the starting template for your database the default After becoming more experienced with the program you can create new templates and use these for future databases e Click OK once you are finished entering the database AQC and template TPL name NOTE It is recommended that database filenames contain a combination of letters and numbers only The filename and directory path should NOT contain spaces accents or other special characters AquaChem will then automatically create a blank database file using the associated database template file containing the data structure for each record in the database A blank database is shown below Creating a New Database 23 24 Sample List 0 Active Samples lel ES Stations Samples Filter Selection ID SAMPLEID WATERTYPE SAMPLE DATE STATIONID SYMBOL R At this point you can begin to enter your sample data into the database You have two options for data entry e Data can be entered manually or e Data can be imported from a text file The most convenient option for large data sets is to import the data from a text file this will be demonstrated below
300. mples list 6 4 1 Calculate Saturation Indices and Activities Modeling When you select this item from the Tools gt Modeling menu PHREEQC will run for each selected sample and calculate saturation indices and activities for all modeled parameters which are defined in the current database structure The results of the simulation will be automatically written back to the database for each selected sample provided that the fields exist in the database For example to read back the calcite saturation index calculation you need a field SI_Calcite specified in the Database Options Modeled Parameters section If you would like to calculate Saturation Indices SI or activities for one sample in your database simply load the appropriate Sample Details window then click on the Modeled Parameters tab Once you have done this click on the PHREEGL button which is located in the lower left corner of this window as circled below 349 350 Sample Station Parameter Value 10 x Sample Code Ow 4 OW 4 98 Sampling Date 7 12 1998 Date of Analysis Unit Value Comment PHREEQC will then run in the background and the modeled results will be saved automatically back to your database There is no need to create and define input files If you would like to quickly calculate Saturation Indices SI or activities for multiple samples in your database then you should use the C
301. n Save result solution as PHREEQC lets you define the initial composition of a Surface Assemblage in two ways 1 Explicitly by specifying the parameter values for Surface Assemblage or 2 Implicitly by specifying that the Surface Assemblage is in equilibrium with a solution of a fixed composition Option 1 Explicit To define a Surface Assemblage e Click a to add a new line to the grid e Under the Binding Site field double click in the first empty cell and a combo box with a 7 button will appear listing the available items e Select a Binding site and press lt Enter gt on your keyboard e Overwrite the default values for Specific Area 600 m2 and Weight 89 g if required Weight is defined as mass of solid for calculation of surface area in grams Surface area is mass times specific area per gram e Specify the total number of Sites in mols for each binding and make any appropriate changes to the default values for Specific Area and Weight Chapter 7 GeoChemical Modeling with PHREEQC e Choose the appropriate diffuse layer model for the surface reaction please see the PHREEQC manual for information on selecting the appropriate Diffuse Layer Options for your surface reactions To remove a binding site from the Surface Assemblage select the Binding Site you would like to remove and press the x button Option 2 Implicit You may specify that the Surface Assemblage is defined to be in equilibrium wit
302. n 3 From the Create New Data Source dialog select SQL Server and then click the Finish button Create New Data Source X Select a driver for which you want to set up a data source Microsoft ODBC for Oracle Microsoft Parados Driver db Microsoft Parados Trelber db Microsoft Text Driver txt cev Microsoft Text Treiber tet ce Microsoft Visual FoxPro Driver Microsoft Visual FoxPro Trelber Oracle ODBC Driver SOL Server 00 O D Fe Fe e f d TF Back Cancel 4 From the Create a New Data Source to SQL Server dialog enter the fol lowing information and then click Next Create a New Data Source to SOL Server f x This wizard will help you create an ODBC data source that you can uze to connect to SQL Server What name do you want to use to refer to the data source Name HGA Database How do vou want to describe the data source Description Which SQL Server do you want to connect to Server Yours erver A Instance Mert gt Cancel Help Name Enter a name for the new data source Description Enter a description for the new data source optional Server Specify the server and instance that contains the HGA database If the database resides on your local machine then you would specify your computer name instead of a server name 5 In the next dialog select the appropriate SQL Server authentication option In most cases you can
303. n Exchange Capacity and Mineral Assemblage These are shown and described below Aquifer Properties Conversion TN z General Surface Complexation Exchange Capacity Mineral Assemblage Porosity 0 2 Density g cm 27 Volume of rock liter per liter of pore fo liber water Mass of graine kg per liter of pore fo kg water Calculate Close PHREEQC Window Layout 375 376 General Since PHREEQC always assumes a solution volume of 1 0 liters the General calculator allows you to easily calculate the Volume of rock liters per liter of porewater and Mass of grains kg per liter of porewater for the aquifer based on a solution containing 1 0 liters of porewater Simply enter the input parameters Porosity Density and press the Calculate button This provides the necessary values for all calculations shown below Surface Complexation The moles of surface places sites depends on the content of hydrous ferric oxides in the aquifer Sites mol ferrous iron Fe is generally a measured parameter but you must estimate the percentage of iron Weight Fe that is in the form of hydrous iron hydrous ferric oxides of total iron Since PHREEQC always asks for mols you also need a formula weight value for your iron minerals Hydrous iron is a mixture of several minerals so a suggested Gram formula weight for oxides is 89 which is used as a default value Aquifer Properties Conversion Weight E Fe 2 Z hydrous
304. n The PHREEQC for Windows is developed by Vincent E A Post PHREEQC for Windows is not included with the AquaChem installation If you would like to install this program you may use the installation files which can be found on your AquaChem CD ROM in the PHREEQC folder The installation file is named psetup21204 exe PHREEQC for Windows is a public domain product and may be downloaded from the web site below http www geo vu nl users posv phreeqc index html Once you have installed PHREEQC for Windows you must define the location of the PHREEQC exe executable in the PHREEQC Preferences dialogue available in the File menu Then this executable will be launched when you select PHREEQC Advanced from the Tools gt Modeling menu option An example of the input window for PHREEQC for Windows is shown below Modeling 359 4 PHREEQC for Windows D AquaChem40 PHRin tmp File Edit View Calculations Help Cee e ox Input Database Grid Chart SOLUTION 8 8 E PHREEOC Keywords ADVECTION unitsmg 1 pH 7 40 DATABASE pe 4 000 END temp 14 EQUILIBRIUM_PHASES EXCHANGE Alkalinity 463 as HCO3 SELECTED OUTPUT fileD AquaChem40 PHRSelOut tmp simulation false state false solution true KINETICS distance false KNOBS time false LLNL_AQUEDUS_MODEL LLNL_AQUEDUS_MODEL_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES GAS_PHASE INCREMENTAL_REACTIONS INVERSE_MODELING
305. n the X Axis and Y Axis frames to access their respective settings dialogues Plot frame Click the El button beside Title Symbols Lines Legend and Labels to access their respective settings dialogues The Legend and Labels features must be activated the box beside them must be checked before their dialogues can be loaded Check the box beside Show Grid to display the gridlines 4 5 3 Detection summary The Detection Summary plot is used to visualize the relative proportions of samples above the specified water quality standards The plot shows a summary bar for every parameter specifying the percentage of values where the contaminant has not been detected where 1t has been detected but is below the water quality standard and the percentage of samples exceeding the water quality standard Below is the Detection Summary plot options and the corresponding plot Detection Summary E x Axis Parameters Axis Format El Benzene Y Axis Format El olene ___ Die EE a0 soar x Y be tw standard Vel chloride idas MY veto mol PCE x Ethylbenzene ae x sy Vinyl chloride Plot Title El Fill Colors Tetrachloroethylene Below Detection Limit Trichloroethylene Legend iS ME mu Below Standard Show grid pal Above Standard Jv Show number of samples E o Apply OK Cancel Plot Details 211 On the left side of each detection summary bar you can see
306. n the axes e g Auto 0 0 0 0 00 0 0E 00 etc Beside Format click button in the combo box to select from the list of available numeric formats Title Defines the title of the corresponding axis If a title field is left empty a default title equal to the internal name of the parameter will be selected by AquaChem If you want to omit one or both axes titles type a space in the text field s Use the A button to change the font Log Scale Some plots allow you to show the plot data using a log scale for either the X or Y axis or both This allows you to normalize the data set if there is a significant range in the data 4 1 6 Labels dialogue Use this dialogue to set up the label display properties This dialog 1s only available once the plot is created All changes made to the labels are automatically updated in the plot Common Plot Features 195 _ E ID SAMPLEID wWATERTYPE SAMPLE_DATE STATIONID 1Mw1392 Ca C03 504 9151992 Mia 2 MW 1 93 Ca Ma 504 C HCO3 6411993 MY 3 Mw 1 34 Ca Ma 504 Cl 67151994 M1 4 Miw 1 95 9 Ca Ma 504 C HCO03 22301995 Mw 5 MW 1 36_ Ca Na 504 ClHCOS T20 1996 Mw Z Parameter f Assign parameter result to all samples i Assign parameter result to selected samples only Aor bf Edit Label Sal PR Position E E Visible Connecting line to Symbol o a Fort A El Close In the grid at the top of the dialogue select the samples for which you w
307. n which to base the query Below the Operator field there 1s a combo box listing the available comparison operators gt gt lt lt lt gt LIKE NOT LIKE In the Value field enter a parameter value for the Find criteria The Units field is used to select a unit system for searches based on chemical parameters or their ratios This may be useful in the following example you are searching for samples where concentration of sodium exceeds that of chloride indicating a sodium source other than halite The concentrations may be stored in mg l in the database but you may specify a search for a Na Cl ratio gt 1 expressed in mmol l The Add to Criteria button 1s used to transfer the specified search criteria to the Search Criterion list box You can also type the query expression directly into the Chapter 3 AquaChem Menu Commands Edit Menu Search Criterion text field if you are familiar with the format The and x buttons allow you to add or remove search strings directly and to form the search criteria frame Under the Options you must specify the query options for the Advanced Search e Clear current selection before query this will cause the current search query to be cleared and run a fresh new query e Add hits to current selection the samples that were highlighted from a previous query will remain so The Select Representative Samples Only option will find only samples that fulfill the current query and are marked
308. nd 7 30 1998 Ca HCO3 S silty sand Once selected click the Assign button This will automatically generate a PHREEQC simulation equilibrating an exchanger having the specified number of exchange places with this solution The calculated 368 Chapter 6 Tools exchange species are then extracted from the PHREEQC output file and inserted into the grid f Exchanger Exchanger sites 1 82000 mol L bulk material Explicit Implicit exchanger is in equilibrium with sample 1 Miw 1 8 15 1992 Mw 1 92 Ca Na 504 silty gravel A Exchanger PHT3D mols L bulk material a Nas Conc009 66 4 839e 002 Conc010 64 7 396e 001 1 350e 001 0 6 541e 003 y Preview Tab Modeling The preview tab provides a summary of the prepared data for PHT3D import Three different entries are created initial concentration mineral composition and exchanger composition Each grid contains a Save button which allows you to export the grid data to an importable text file indicated in the image below Export to PHT3D import ready data x General Solution Aquifer Preview Species 0 741 0 1473 0 et Save Exchangers Close Exchanger and mineral composition can only be defined under the initial concentrations format The respective datafiles are time independent Solutions may also be bound to time dependant boundary conditions such as recharge and point sources Among those only the creati
309. nd lt 10 Ambiguous lt 5 Silicate weathering _ Si02 Na K Cl lt 1 Cation exchange gt 1 and lt 2 Albite weathering gt 2 Ferromagnesian Minerals Na K CI N a K Cl Ca gt 0 2 and lt 0 8 Plagioklase weathering possible lt 0 2 0r gt 0 8 Plagioklase weathering unlikely E Na Na Cl gt 0 5 Sodium source other than halite albite ion exchange 0 5 Halite solution Bak lt 0 5 TDS gt 500 Reverse Softening seawater lt 0 5 TDS lt 500 and gt 50 Analysis Error ES se ft aj al Print Save Close The following table provides a summary of the criterion for the Rock Source Deduction Report Rock Source Deduction 269 S102 mmol gt 0 5 Volcanic glass or hydrothermal water The solubility of quartz possible at 20 is X mg L HCO3 Si02 gt 10 gt 5 and lt 10 lt 5 102 Na K Cl lt 1 Cation exchange gt l and lt 2 Albite weathering gt 2 Ferromagnesian minerals Na K Cl 0 2 0 8 Plagioklas weathering possible Na K CI Ca lt 0 2 or gt 0 8 Plagioklas weathering unlikely low Na Na Cl gt 0 5 Sodium Source other than halite albite ion exchange 0 5 Halite Solution lt 0 5 TDS gt 500 Reverse Softening seawater lt 0 5 TDS lt 500 and gt 50 Analysis Error lt 0 5 TDS lt 50 Rainwater Mg Ca Mg 0 5 and HCO3 51 gt 10 Dolomite Weathering lt 0 5 Limestone Dolomite Weathering gt 0 5 Dolomite Dissolution calcite precipitation or seawater lt 0 5 and HCO3 S1 lt 5 Ferromagnes
310. ndards are exceeded The Function tab shows the metal standards as a function of hardness value varying from 1 400 mg L CaCO3 Creating a New Standard By default AquaChem provides the EPA Freshwater standard However 1f this standard is not suitable for your project you may modify the standard or create a new standard from scratch To create a new hardness dependent standard select the Options button located in the bottom right corner of the Fresh Water Standards dialog The Hardness Dependent Standards dialog will appear on your screen Hardness Dependent Standards i x Standard EPA Freshwater Comment pues Recommended Water Quality Criteria 2009 http www Unit ug L y Hardness interval mg L CaCO3 From 2 to 400 Parameter Arsenic y Type Constan EX Associated Total Recoverable Parameter as to ss Associated Dissolved Parameter As_diss H CCC chronic CMC acute Conversion factor CCC ii Conversion factor CMC Delete Save New Duplicate Close Information for the current standard will be shown in the Hardness Dependent Standard dialog To create a new standard click the New button Chapter 5 Reports Specify a Name Description and Units for the new standard in the respective text fields Specify the desired Hardness interval mg L CaCO3 AquaChem will display the metal standards as a function of each hardness value within the specified range in the Function
311. ne preview to produce the dialogue shown on the right Use this dialogue to set the style color and width for the line click on the field beside Color to load the color selection dialogue When you are satisfied with the line settings click OK Color width for Preview Axis frame Click the al button beside Time axis and Y axis to customize their respective settings Plot Frame Click the El button beside Title Legend Symbol and Label to customize their respective settings The Legend and Label features must be activated checked before their dialogues can be accessed Use the Show Grid check box to show gridlines on the plot This 1s another plot where precision bars may be useful For more information on how to add them please refer to Symbols Dialogue on page 188 The figure below demonstrates a finished Time Series Multiple Parameter plot n Time Series Multiple Parameters 2 loj x Concentration Marsa Dotat Har 6 Jar Der EE Time Plot Details 249 250 If the Time Series Multiple Stations is selected then the following options dialogue will appear Time Series Plot Options Parameter pH Stations Properties 5 Title E T Labels E W Legend ES W Show Grid Symbols El Apply OF Cancel Choose a single Parameter from the combo box at the top of the options dialogue Station Properties frame Choose the station s that you want plotted Use the and x butto
312. ner of the field Remember to leave room for the Label which will typically be placed to the LEFT of the field e Select an appropriate font for the field Click once in this field and you should see a m button will appear Press this button to access the font options for this field To modify an existing field select this item from the combo box and make the desired changes to the position text value and or font The x button can be used to remove existing fields from the template The next step is to create a Label for the Text Field As mentioned above the Label is commonly positioned immediately to the left of the Field using the same Y coordinates Therefore take note of the Y coordinates for the field s you just created so they can be used for the corresponding label Creating Labels The fixed text Labels are hardcoded into the template this means that this item will always show up once the template has been selected and will be Read Only in the print options window Beside each label there is a Field entry which receives the actual text entry for the printout when the template is loaded information is entered into the fields in the print preview window For example a label item would be Date beside the date there would be a Date field When the template is loaded into the print options window you will be prompted to enter a date in the Date field which corresponds to the plot or report s which has been selec
313. nge tab Season Returns the season number for the sample i e 1 Spring 2 Summer 3 Fall 4 Winter based on Northern Hemisphere seasons Note that this is a convenient way to find and select all samples that were sampled in the same season but in different years e Spring 21 3 20 6 e Summer 21 6 20 9 e Fall 21 9 20 12 e Winter 21 12 20 3 On the southern hemisphere as defined in the preferences screen 1 Fall 2 equal Winter 3 spring 4 Summer Month Returns the month for the sample 1 e 1 January 2 February etc Again using this function in the find screen might be convenient to select data for calculating month based statistics over several years Year Returns the year for the sample Once you are finished in the Calculations section press Save to save the changes and Close to return to the main menu The calculated parameters are treated by AquaChem as regular database parameters with respect to plotting searches or statistical calculations However in order for the built in calculations to work their corresponding database parameters must be included in the database For example the database must include Ca and Mg in order to calculate Chapter 3 AquaChem Menu Commands hardness and both of these parameters must be identified with an Internal Name of Ca and Mg respectively NOTE If your database does not include some of the required parameters or if some of the required parameter
314. nge that with a certain confidence level will contain a certain percentage of the population LTI lower tolerance limit calculates lower tolerance limit UTI upper tolerance limit calculates upper tolerance limit MKS Mann Kendall Statistic indicates increasing or decreasing trend MKZ Mann Kendall Statistic approximates Z value for calculating probability The next tab allows you to specify the output settings Statistics J xj Standard v Parameters Statistics Options Data Parameter as Rows A AA Show guidelines Statistics 277 278 The Parameter as combo box allows you to set the parameter orientation When Rows is selected the parameters will be displayed in rows and statistics in columns When Columns is selected the orientations are reversed with parameters displayed in columns and statistics in rows AquaChem allows you to break the Summary Statistics output by symbol When this option is selected the statistics will be calculated and displayed for every symbol Thus if you have a symbol assigned to every sample all samples with the same symbols will be grouped and statistics performed on those groups The Data tab provides you with a preview of data of the selected parameters If you are satisfied with the settings for the Summary Statistics report before generating it you may wish to save these settings by clicking Save button The following Save dialogue will be
315. nging the Plots The order of the plots can be easily modified using the arrow buttons below the list of plots Selected plots can be moved up or down using these buttons The position of each plot on the page can be modified in the Axis tab by entering a new X Y origin the size of each plot can be modified by entering a new X Y length Clicking the Auto button will load the following dialogue Auto Position Columns i Column Spacing 2 cm Rows i Row Spacing E em OF Cancel In this dialogue edit the grid used to optimally position plots on the page If needed click the Refresh button at the bottom of the screen to update the print preview Plots per page option allows you to spread the plots over several pages as well as specify the number of plots to be arranged on each page Print Preview Window The Print Preview window provides a What You See Is What You Get WYSIWYG preview of the printed page The page magnification value can be adjusted using the magnifying glass above the preview window This will enlarge or shrink the appearance of the page preview on your screen The page coordinates cm for the mouse pointer location are located in the upper left corner of this window Chapter 4 Plots Selecting a Print Template The Page Layout frame allows you to select from a list of pre defined print templates which contain fields for descriptions of the plot s the project client and company informat
316. not present and the appropriate limit of detection is usually reported In cases where measurement data are described as not detected the concentration of the chemical is unknown although it lies somewhere between zero and detection limit Data that includes both detected and non detected results are called censored data in the statistical literature Office of Environmental Information U S Environmental Protection Agency 2000 In AquaChem database the non detects are entered with a lt sign This tab allows you to specify settings for handling censored data in plots and calculation Concentrations which are greater than the upper concentration limit the analysis method can handle are rare in modern databases since remeasuring the diluted sample 93 normally solves the issue However such greater than concentrations can occur in historic data sets In this dialogue you are presented with options for displaying non detects in plots and all calculations except the Summary Statistics as mentioned above AquaChem allows you to enter and store approximate measured values using the less than lt and greater than gt symbols These options require you to specify whether these approximate values will be ignored or included in the plots Non Detects in plots Ignore non detect results with graphics and calculations Don t ignore non detect results Example Multiply values gt by 2 10 20 Multiply values
317. ns into mass concentrations for gas species which are frequently reported in either of the two units When you access this tool the Volume Concentration Converter dialogue will appear Simply choose the observed ambient Temperature 0 20 or 25 C enter a Formula for an organic chemical and enter the concentration You may enter the concentration in either the ppmV or the mg m3 field Press Calculate and the missing concentration will be calculated Yolume Concentration Converter x Formula weight aral Temperature C Formula CEHG ro 11363 pom 3 254735 ma m3 Calculate Close In the vapor phase one ppm by volume ppmV is on a volume per volume bases For example one ppmV of Benzene in the air means one part volume of benzene in one million parts volume of air space To convert the ppmV into mass concentration units mg m3 the following formula can be used Chapter 6 Tools 1 ppmV FMW K where FMW Formula Weight g mol K 1s a temperature dependant coefficient molar gas volume K 22 4 l mol at 0 C K 24 05 l mol at 20 C and K 24 5 I mol at 25 C Example To convert 1ppmV Benzene to mg m3 at 20 C Mass Benzene mg m3 IppmV Benzene 78 g mol 24 05 I mol 3 24 g L 3 24 mg m NOTE The formula is case sensitive therefore ensure that you enter two letter elements such as Silicon as Si and not SI In addition only one level of parentheses is taken i
318. ns to add or remove stations and the and buttons to change their order Use the Unit combo box to select the appropriate units The Name of the station is automatically filled in however you may manually change it Symbol frame Use the Visible check box to show hide symbols Below the Visible check box is a preview of the symbol used to represent currently selected station on the plot Click the E button beside the preview to load the dialogue shown to the right Use this dialogue to select the symbol style size and color click on the field beside Color to produce the color selection dialogue Click OK when satisfied with symbol settings Chapter 4 Plots Line frame Use the Visible check box to show hide the line connecting Line style the symbols Click the E button beside the line preview to produce the dialogue shown on the right Use this dialogue to set the style color and width for the line click on the field beside Color width for Color to load the color selection dialogue When you are Preview satisfied with the line settings click OK Axis frame Click the al button beside Time axis and Y axis to customize their respective settings Plot Frame Click the El button beside Title Legend Symbol and Label to customize their respective settings The Legend and Label features must be activated checked before their dialogues can be accessed Use the Show Grid check box to show gridlines on the
319. ns under the Reports menu For more details on Reports please refer to Chapter 5 Reports 125 3 7 1 Compare Sample The Compare Sample report allows you to compare a sample in your database to another sample or multiple samples The Compare Sample report uses a linear regression algorithm to generate the Correlation coefficient and the Euclidean distance between a selected sample and all other active samples Samples having a chemical composition similar to the selected sample will have a correlation close to 1 and a small euclidean distance Samples having similar chemistry but being diluted with respect to each other will have correlation close to 1 but a large euclidean distance Samples with little similarity will have a correlation coefficient close to 0 3 7 2 Mix Samples The Mix Samples report generates solution concentrations resulting from the step wise mixing of specified proportions of two selected samples from the project database 3 7 3 Water Quality Standards The Water Quality Standards report provides a summary of parameters exceeding the established Water Quality Standards for the selected sample The selected samples are compared to the pre defined Water Quality Standards as specified in the Preferences in the File menu 3 7 4 Rock Source Deduction This report allows you to determine with what kind of minerals the water sample has been in contact with during its subsurface journey The results are based on ion ratios
320. nt a C WHO MCL 1 1 Dichloroethene mg L 75 35 4 0 03 0 C WHO MCL 1 2 Dibromo 3 chloropropane mg L 96 12 8 0 001 0 C WHO MCL 1 2 Dibromoethane mg L 106 93 4 0 0004 0 E WHO MCL 1 2 Dichlorobenzene mg L 95 50 1 1 0 C WHO MCL 1 2 Dichloroethane mg L 107 06 2 0 03 0 C WHO MCL 1 2 Dichloroethene mg L 540 59 0 0 05 0 C WHO MCL 1 2 Dichloropropane mg L 78 87 5 0 04 0 C WHO MCL 1 3 Dichloropropene mg L 542 756 0 02 0 C WHO MCL 1 4 Dichlorobenzene ma L 106 46 7 0 3 0 C WHO MCL 2 4 5 Trichlorophenoxy acetic acid mg L 93 76 5 0 009 0 C WHO MCL 2 4 6 Trichlorophenol mg L 88 06 2 0 2 0 C WHO MCL 2 4 D 2 4 dichlorophenoxpacetic acid mg L 94 75 7 0 03 0 C WHO MCL 2 4 DB mg L 94 82 6 0 09 0 C WHO MCL Acrylamide mg L 79 06 1 0 0005 0 C WHO MCL Alachlor mg L 15972 60 8 0 02 0 C WHO MCL Aldicarb mg L 116 06 3 0 01 0 C WHO MCL Aldrin mg L 309 00 2 0 00003 0 C WHO MCL Antimony mg L 7440 36 0 0 02 0 C WHO MCL Arsenic mg L 7440 38 2 0 01 0 10 C WHO MCL Atrazine mg L 1912 24 9 0 002 0 E WHO MCL Barium mg L 7440 39 3 0 7 0 0 7 C WHO MCL Benzene mg L 71 43 2 0 01 0 10 C WHO MCL Benzofa pyrene mg L 50 32 8 0 0007 0 C WHO MCL Boron mg L 7440 42 8 0 5 0 0 5 C WHO MCL Bromate mg L 15541 45 4 0 01 0 E WHO MCL Bromodichloromethane mg L 75 27 4 0 06 0 E WHO MCL Bromoform mg L 75 25 2 0 1 0 E WHO MCL Cadmium mg L 7440 43 9 0 003 0 3 E WHO MCL Carbofuran mg L 1563 66 2 0 007 0 C WHO MCL Carbon tetrachloride mg L 56 23 5 0 004 0 C WHO MCL Chloralhydrate
321. nt of aqueous species that 1s available for reactions Molalities Concentrations of aqueous species Saturation indices Saturation state of minerals Equilibrium phases Amount of minerals present in the system Gas phases Amount of gas phases present in the system When you have successfully run the simulation AquaChem allows you to save the output file To do so press the Save button and enter a filename PHREEQC Window Layout 379 Prepare simulated output for storage in database If the database is selected as the target output then the simulated results for created samples will be saved as new sample records This option is only applicable if a simulation creates a new solution e g when mixing several existing samples when equilibrating an existing sample with minerals or when adding chemicals Since every sample needs to have an assigned station you should create one or several dummy simulation stations to which you may assign your simulated samples in order to easily distinguish them from real samples If the sample comment field exists and is identified and mapped in the File gt Database gt Aliases section then the type of simulation will be written automatically to the sample Simulated samples do not necessarily belong to a station e g when saving the mixture between 2 samples the saved simulated composition would belong to no specific station However AquaChem needs a station to be assigned to every sample therefore
322. nterface as there 1s information concerning other Schlumberger Water Services products our worldwide distributors technical support consulting training and how to contact us On the initial Installation tab you may choose from the following two buttons AquaChem Installation and AquaChem User s Manual The User s Manual button will display a PDF document of the manual which requires the Adobe Reader to view If you do not have the Adobe Reader a link has been created in the interface to download the appropriate software The Installation button will initiate the installation of AquaChem on your computer AquaChem must be installed on your local hard disk in order to run Follow the installation instructions and read the on screen directions carefully You will be prompted to enter your name company name and serial number Please ensure that you enter your serial number exactly as is it appears on your CD case or invoice Be sure to use capital letters and hyphens in the correct locations e Once the installation is completed you must re boot your computer for the system changes to take effect After the installation 1s complete and your system has re booted you should see the blue AquaChem icon on your Desktop screen labeled AquaChem 2009 1 To start working with AquaChem double click on this icon To install the software from the CD ROM without the aid of the installation interface you can e Open Windows Explorer and navigat
323. nto account 1 e a formula such as XY2 3 3AC will not be calculated correctly 6 1 6 Special Conversions This tool provides conversions for numerous non linear geochemical calculations You may convert values from one measurement unit to another for measurement units such as pe Eh Alkalinity HCO3 and Conductivity us Resistivity Ohm cm When you access this tool the Special Conversions dialogue will appear Click on the button and choose a ci Resistivity Ohm cm _ gt category from the list enter the start m 14 185 0 0 value and any other required variables temperature density and press gt Special Conversions to convert the value The available conversion categories include Calculators and Converters 331 332 Conductivity gt Resistivity where Cond 1 Resistivity 1E 6 Electrical conductivity at a different temperature Cond T1 gt Cond T2 It requires you to enter a conversion temperature The conductivity is always normalized to a specific temperature which is dependant on the probe If you want to enter conductivity data to your database and the temperature for the probe is different e g 25 C from the one in the database 20 C then the data has to be converted before being adding to the database This calculation is done in two steps e First calculate the conductivity at standard temperature e Second calculate the conductivity at the specified
324. o highlight all samples marked as duplicates Aquachem considers a sample as duplicate if the Duplicate_ID value of the sample description is not empty 3 5 3 Look Up Tables The Lookup Tables shows the tables that are defined in the File gt Database gt LookUp Tables dialogue These tables allow you to quickly find information for use in AquaChem Degradation Rates This look up table provides a list of degradation rates for common organic chemicals PHREEQC Phases This look up table provides a list of commonly used minerals including formula and formula weights from the PHREEQC thermodynamic database If no PHREEQC options are specified in the preferences then this table will be empty Periodic Table This table provides information for the elements of the periodic table Water Standards This table contains all of the water quality standards and guidelines for the current database Links This table contains commonly used reference websites Organic Compounds Provides general information for common organic compounds This is a user defined table which may be deleted using the File gt Database gt LookUp Tables dialogue Tools Menu 131 Preservation Methods Provides information for some common methods of sample preservation If some tables are unavailable in the Tools menu use File gt Database gt Look up tables to add them See the Database section later in this chapter for more details 3 8 4 Modeling 132
325. o remove parameters from the list press the x button The default parameter settings for this report can be changed by modifying the parameters field and pressing the Set Default button in the lower left corner of this dialogue There are two options to select the samples from the active list e Select samples with correlation coefficient gt e Use selected samples only The Select samples with correlation coefficient gt option allows you to enter a correlation coefficient r value and AquaChem will highlight select those samples in the active list once the comparison is completed When the Use selected samples only option is enabled the Report will use only those samples that are selected highlighted in the active samples list as part of the analysis Once you have specified the required options press OK and the report will be generated An example is seen below i Compare Samples OW 4 92 Main Sample 4 4151992 Index Sample Corr Coeff Euclidean distance Points used for correlation ro 0w 4 7 15 1992 55 0 4 515 1997 79 0w 4 572571993 56 Od 71271998 53 Od 671271995 80 0 4 523 1994 82 OM 4 7251 996 317 629 q al al al The Compare Sample report uses a linear regression algorithm to generate the correlation coefficient and the Euclidean distance between a selected sample and all other active or selected samples Samples having a chemical composition similar to the selected sample will have a correlat
326. oaded by default parameter groups may be defined in File gt Database gt Parameter Groups e Highlight exceedences choose whether or not to highlight guideline exceedences If one or all of these parameters are not needed you may hide the respective columns from the Sample Details window 108 Chapter 3 AquaChem Menu Commands Under the Functions tab shown on the Sample DEN E a right you may edit the settings of the SAR places for the Calculated values can also ula be adjusted The order of the calculated parameters can be arranged using the ja and El arrows calculations which appear under the anci Te m Decimals Calculated tab in the Sample Details Sumol Anions _ Sum of Anions __ mea window These options allow you to Sum lons Sumo ore neal control the appearance of the Calculated ofiare catuaaee mc 7 fields The names of the Calculated Non eats Harkess Non Cai Hardness _ mo C2003 parameters can be edited under the Title Calc Density SEIS von column The units and number of decimal Calc TOX mg l 2 Functions can also be added or removed using the and x buttons respectively Once you are finished press the OK button to return to the Sample Details window For more details on the Calculations performed by AquaChem please see the File gt Database gt Calculations section 3 11 9 Calculations Options Table View If you select View gt Options while a Table View window is open this will loa
327. of innovative groundwater technologies in addition to offering expert services and professional training to meet the advancing technological requirements of today s groundwater and environmental professionals Schlumberger Water Services software consists of a complete suite of environmental software applications engineered for data management and analysis modeling and simulation visualization and reporting Schlumberger Water Services software is currently developed by SWS and sold globally as a suite of desktop solutions For over 18 years our products and services have been used by firms regulatory agencies and educational institutions around the world We develop each product to maximize productivity and minimize the complexities associated with groundwater and environmental projects To date we have over 14 000 registered software installations in more than 85 countries Need more information If you would like to contact us with comments or suggestions you can reach us at Schlumberger Water Services 460 Phillip Street Suite 101 Waterloo Ontario CANADA N2L 5J2 Phone 1 519 746 1798 Fax 1 519 885 5262 General Inquiries sws info Oslb com Web www swstechnology com www water slb com Obtaining Technical Support To help us handle your technical support questions as quickly as possible please have the following information ready before you call or include it in a detailed technical support e mail e A comple
328. of reaction added Number of steps j Add reaction to solution h Save Solution To verify the input file click on the Input File tab at the bottom of this dialogue The contents of the input file should be similar to that shown in the figure below Creating PHREEQC Input Files 399 Simulation Step TITLE New Step SOLUTION 4 pure Water E Solutions m s mart Golution 4 pH 2 00 Reactions pe 4 000 H Reaction temp 20 Reaction Alkalinity Oo as HCos REACTION 1 new Reaction Calcite 1 0 1 moles REACTION fnew Reaction Halite 1 z moles SELECTED OUTPUT file E AquaChemS0 PHESel ut top simulation false reaction false temperature true alkalinity true tionic strength true mater true percent error true You may now run PHREEQC with these reaction and solution options 7 4 Running PHREEQC Simulation Once you have specified the necessary Solutions and Reaction Steps you are ready to run the simulation Before doing so 1t is recommended that you verify the contents of the input file Once this is finished click the Run button to run the simulation The PHREEQC simulation will run in the background as a DOS application inside a DOS window Once the simulation is finished you can verify the results by clicking the Output File tab at the bottom of the main PHREEQC dialogue and scan this for any error messages The output from the PHREEQC run can be viewed by clicking on the Output
329. olved Solids TDS is a measure of the evaporation residue at a given temperature It can also be thought of as the mass of all ions It is important to note that the calculated TDS is only an approximation and it is always better to have a measured value TDS is calculated as follows First the sum in mg L of Na K Mg Ca CI SO is calculated Then AquaChem checks if Ca Mg SO gt HCO3 CO3 This is done because TDS is not simply the sum of ions but the weight of residue you would expect if you evaporate the entire sample In waters that contain an excess carbon Ca Mg S0 y lt HCO3 CO3 you may not add all carbon to the residue since bicarbonate will partly outgas as CO during evaporation Only the quantity of HCO which can be precipitated as calcite and dolomite is added to the estimate of the TDS SO is deduced from Ca Mg because gypsum is built first and the Ca that is used up by this process cannot be used any more to build calcite If Ca Mg SO gt HCO3 COs3 then all HCO and CO can be added to the TDS because there is enough Ca Mg to build calcite and dolomite Total Hardness The sum of ions that can precipitate from water as calcite or dolomite Generally the sum of Ca and Mg expressed in meq L or mg CaCO3 L or in degrees 100 mg CaCOy L 1 mmol Ca L 2 meq Ca L The Degrees equivalents are as follows 1 German Degree 17 8 mg CaCOy l 1 French Degree 10 mg CaCOy l Non Carbonate Permanent Hardness
330. on allows you to automatically create one symbol for each unique station in the Station symbol group and assigns this symbol to the appropriate samples Yes to accept this feature or No to ignore this option Step 4 Result Screen The last dialogue in the Import options is a summary of the results of the data import The Result Screen dialogue shows the Number of new Samples and Stations that were successfully imported and the Number of parameters that were successfully mapped and imported Import Options E q E 5 zj Result Screen Number of new Stations imported la Number of new Samples imported 28 Number of imported Parameters 43 Before closing the import routine you can save your import settings by clicking the Save button This option allows you to save the import settings file format mapped parameters units factors and constant values for future use When you click the Save button you will be prompted with a Save Import Configuration dialogue as shown on the right hand side Simply enter a name for the import configuration click OK and then Close After successfully importing the data you will return to the main database window showing your active samples and stations This concludes the necessary steps for importing data Once you are finished press the Close button Chapter 3 AquaChem Menu Commands File Menu Importing PHREEQC Output AquaChem can import files are that in PHREEQC
331. on management system for managing groundwater and environmental data Hydro GeoAnalyst combines numerous pre and post processing components into a single program Components include Project Wizard Universal Data Transfer System Template Manager Materials Specification Editor Query Builder QA QC Reporter Map Manager Cross Section Editor HGA 3D Explorer Borehole Log Plotter and Report Editor The seamless integration of these tools provide the means for compiling and normalizing field data analyzing and reporting subsurface data mapping and assessing spatial information and reporting site data AquiferTest Pro AquiferTest Pro designed for graphical analysis and reporting of pumping test and slug test data offers the tools necessary to calculate an aquifer s hydraulic properties such as hydraulic conductivity transmissivity and storativity AquiferTest Pro is versatile enough to consider confined aquifers unconfined aquifers leaky aquifers and fractured rock aquifers conditions Analysis results are displayed in report format or may be exported into graphical formats for use in presentations AquiferTest Pro also provides the tools for trends corrections and graphical contouring water table drawdown around the pumping well AquaChem AquaChem is designed for the management analysis and reporting of water quality data AquaChem s analysis capabilities cover a wide range of functions and calculations frequently used for analyzing
332. on of recharge concentrations is supported for the time being To create recharge concentrations simply select Recharge concentrations from the Format combo box in the General tab 369 370 Format Initial concentrations z Initial concentrations Unit Recharge concentrations The preview grid for solutions will now be filled with multiple records shown below The number of time steps and the simulation duration is read directly from the project vmf file and is also displayed in the project setting grid on the General tab For the time being the composition of every step is kept constant This grid is editable you may add or delete rows and change the start stop values for every row For example if the solution includes a parameter for temperature you can manually change this value for every time step while the composition of the water remains constant Species Na Cl C 4 0 365 0 00337 0 00107 365 730 0 00337 0 00107 730 1095 0 00337 0 00107 1095 1460 0 00337 0 00107 0 00107 annam 0 0029593 0 0029593 0 0029593 0 0029593 0 0029593 m mmm 0 0092387 0 0028185 0 0092387 0 0028185 0 0092387 0 0028185 0 0092387 0 0028185 0 0092387 0 0028185 xi Save Species Once the grid data has been saved in imported text files they can be imported into VMOD PHT3D Chapter 6 Tools Geochemical Modeling with PHREEOC Basic This chapter presents
333. or a simple subsurface temperature estimation These options allow you to specify which values are used to calculate the temperature at a given depth The geothermal gradient is used in the geothermometer plot It allows the user to estimate the subsurface temperature of waters produced by a borehole if the Chapter 3 AquaChem Menu Commands depth of the inflow zone is known This temperature 1s then compared to geothermometer temperatures for the respective sample The formula for the Geothermal Gradient calculation is as follows The subsurface temperature T z Average surface temperature geothermal gradient depth km The geothermal gradient may vary regionally it is approximately 33 C km in most environments Any changes made to the Geothermal gradient equation should be registered with AquaChem by pressing the Save button prior to closing the Database options dialogue Water Type major ion definition First you may choose between an long and short name for water facies calculation For the long version of the water type the water type expression is calculated as follows e All concentrations are converted to meq L e Values are then transformed from meq L to meq e All parameters which are below a certain limit 10 by default are removed e The remaining ions are considered Major ions These ions are ordered according to their percentage Cations are ordered first followed by the anions e The result is the Wa
334. or you would like to compare to a theoretical pH if the sample was exactly in equilibrium with a specified carbonate mineral e g calcite or dolomite Option 3 Calculate Eh AquaChem allows you to use PHREEQC to calculate the Eh value for your sample The calculation is based on the available redox couples for the selected sample The sample must include concentrations for at least 1 redox couple e g Fe2 Fe3 Mn2 Mn3 etc Option 4 Alk gt HCQ3 CO3 Aquachem allows you to calculate the concentrations of the carbonate species HCO3 CO as well as OH if defined as a parameter in AquaChem based on the alkalinity measurement Note that this option is only active if Measured Alkalinity has been matched to a database parameter in the File gt Database Aliases dialogue Option 5 Equilibrate with Minerals This option allows you to simulate how much mineral would dissolve or precipitate if a given solution was brought into equilibrium with one or several minerals You may change the temperature to simulate heating or cooling of the solution and you may also simulate evaporation The following examples illustrate two classic applications e Calcite saturated water is pumped and its temperature raises from 12 to 25 degrees in the piping system How much precipitated calcite can be expected if equilibrium is maintained e An initial solution evaporates in a pond How much gypsum precipitates if the residual water is one ten
335. ording to the final map scale in Hydro GeoAnalyst or ArcView Type in the name of the destination file and click Save to export the file This menu item 1s available when the Active Samples list or a plot 1s active To export your sample station data select File gt Export gt Data while the Active Samples list is active The following dialogue will load Filename 0 E Format Samples as rows y Parameters eia x f Export parameter labels as column headers f Export parameter names as column headers Export Cloze Data may be exported in 2 formats Samples as rows and One row per value The One row per value format means that for each parameter the stationid sampleid value unit analysis comments precision MDL will be exported This allows you to export the complete information into an export file However this format is less convenient if data is to be used for plotting statistics etc In the case of the standard One row per sample format only the concentration value for each measurement result will be written to the export file e By default all the parameters are selected and will be exported 69 70 e To remove parameters from the export highlight the parameter you wish to remove and click the x button e To add parameters to the list click the button and select from the parameters list that loads o e You may choose the parameter names or the parameter labels to be used as headers in the de
336. orresponding Value e Click Apply Complex Search A complex search allows you to specify multiple criteria based on Station Sample Measured Calculated Thermometer and Modeled values When you select Complex Search the following dialogue will appear Edit Menu 97 98 Build Search Criterion Parameter Operator Value Upit Add to Entera P x Options fe SE selection before F Select representative samples only Add hits to current selection Save Clear Apply Cloze This option allows for a more advanced search of your database It allows you to combine queries with logical operators select the unit for each concentration parameter and to search on function results as well e g Find all samples where Cl lt 50 AND Hardness gt 100 To run a Complex Search e From the top of the Find dialogue select the Complex Search option e Enter a search string Parameter Operator and Value e Press the Add to Criteria button e This will cause the search string to be moved to the lower half of this dialogue You can now add an additional search string e Press Apply after you entered the desired search strings to run the query The Logical field is a combo box containing AND and OR These logical operators are used to link multiple search criteria This field is only available after you have entered at least one search criterion The Parameter field is used to specify a database parameter o
337. ort Mekik Dupicere Hew Pit Er Ciria The first 10 rows of the results table display a summary the input options used for the trend analysis These options are defined under the Options tab The rows below 288 Chapter 5 Reports Statistics contain the results of the trend analysis In the first section 1t contains the station and parameter as well as the checks for data completeness Following this section are the various tests depending on whether they are selected in the output options The complete set of tests include Mann Kendall Seasonal Mann Kendall Sen s test Linear Regression Spearman s Rank Correlation Significant increasing and discoursing trends are highlighted with a yellow background If you would like to check the statistical test results double click the respective row and you will be deferred to the Station amp Parameter tab where the station and parameter are automatically selected for you Here you can select Trend Results from the Show combo box to view the statistical test results Creating Plots Trend analysis plots can be quickly generated for each station and parameter combination in the results tab In the results tab scroll across to the end of the results table so that the last column is visible This column will contain a selectable box in each cell Select the desired rows to be plotted Siotions Parameters Options Feruk
338. ort A new line will be added below the Isotopes Report with the name New Report NewReport and enter a name for this new report type Example lt Enter gt on your keyboard In the lower half of this dialogue type An Example Report in the Description field none for the Template type 20 the Number of Rows for this report type 5 the Number of Columns for this report s A button to change the Default Font for this report Times New Roman Regular 10 font size OK Save in the lower right corner of the dialogue to save this report You can now proceed to add fields to this report Edit tab from the top of the dialogue Report Designer 309 This will present you with a blank grid spreadsheet containing 20 rows and 5 columns as shown below Report Designer x ja Ja ET El E 3 5 8 8 E 10 13 15 20 You will see that the rows are numbered and the columns are lettered similar to MSExcel to allow you to quickly locate cell locations in the grid At this point you may begin to add values to the cells You may fill cells with text database parameters or with a function calculation Double click on the cell in the upper left corner Cell A1 and the Cell dialogue as shown below will appear Type Tent z Span next fo cells Alignment Left justity y Text Gk Cancel 310 Chapter 5 Reports This dialogue allows you to control the con
339. ort Feel free to add new cell values functions parameters etc in order to see the full capabilities of the Report Designer Once you are finished in the Report Designer press Close to return to the main window of AquaChem The newly created Example Report will now be available under Reports in the AquaChem main menu Report Designer 321 322 Chapter 5 Reports Tools The Tools menu provides access to the AquaChem data analysis tools including Converters Calculators LookUp Tables and access to the PHREEQC modeling interface The following Calculators and Converters are available e AquaChem Function e Decay Calculator e Find Missing Major Ion e Formula Weight Calculator e Volume Concentration Converter e Special Conversions e Species Converter e Unit Calculator e Calculate facies e Corrosion amp Scaling e Oxygen Solubility The following QA QC checks are available e Reliability Check e Compare Duplicates e Find Duplicates e Highlight Nondetects e Highlight Outliers e Highlight Duplicates The following LookUp Tables are available e Degradation Rates 323 e PHREEOC Phases e Periodic Table e Links e Organic Compounds e Preservation Methods Finally under the Modeling options you may e Calculate Saturation Indices and Activities e Calculate pH e Calculate Eh e Alk gt HCO3 CO3 e Equilibrate with Minerals e Run a PHREEQC Basic Simulation e Run a PHREEQC Advan
340. orting you can save some time in this step AquaChem allows you to import concentrations in the units which may be different from the ones specified for this parameter in the database These values will be converted to the units used in the database during the import Unless otherwise specified the units used for that parameter will be identical to those specified in the database parameters options under File gt Database To change the default units double click in the corresponding grid cell under the Units column and you will see a selection of available units g L meq L mg L mmol L mol ppm umol L ug L Select the desired unit and repeat this for other parameters as needed The values will be converted into the project units Once you have mapped all units and parameters press the Next gt button to proceed If you have at least one Import parameter mapped to lt create gt the following dialogue will load Create Field E E xj Type Measured Parameters z O AA ii Fill in the appropriate data and click OK Make sure you select the appropriate parameter type using the Type combo box at the top of the dialogue You may later edit these options later on in File gt Database gt Parameters Click Select to copy predefined information CAS number formula from a list of predefined parameters The most important value that needs to be provided 1s the parameter name Other values can be specified after the
341. osition and size of the label Page Setup To modify an existing bitmap file select the graphics from the combo box and make the desired changes to the position name or dimensions The x button can be used to remove existing bitmap logos from the list Chapter 3 AquaChem Menu Commands Adjusting Plot area Margins Template Name The Margins tab in the template designer dialogue US Letter Porat z allows you to define the area that may be used for placing plots automatically For example if the template includes figure information at the bottom cee Tm of the page setting a margin of 5 or 6 cm will prevent the automatic plot placement from using Plot Area Margins this area and the plots will not overlap with these Top fr cm Bottom fy em template elements This is done by simply entering och A a the distance cm form each side of the page you would like the display area to be confined to in the appropriate field Top Bottom Left and Right You can also turn the page border on or off using the Show check box and set the width of the page EA border line by entering an appropriate value mm in the Width field This concludes the steps for creating Print Templates 3 1 11 Preferences The Preferences dialogue loads the general user preferences for AquaChem These can be accessed only when the sample station list is active This dialogue contains four main tabs General Plots PHREEGC and Censored Data as
342. ot Use the button to access the color selection dialogue 4 5 4 Durov Plot The trilinear Durov plot is based on the percentage of major ion milliequivalents The Cations and Anions values are plotted on two separate triangular plots and the data 212 Chapter 4 Plots points are projected onto a square grid at the base of each triangle In addition the Durov plot allows for the direct comparison of two other groundwater parameters typically pH and the total dissolved solids TDS The Durov plot is an alternative to the Piper plot which is described later in this chapter Since the data points are projected along the base of the triangle which lies perpendicular to the third axis in each triangle information about the concentration of the vertex element the third element is lost in the square grid Changing the orientation of parameters in both triangles may improve your ability to detect distinct groups An example of Durov plot and the corresponding Durov Plot Options dialogue is shown in the figure below EA 0 x Cations p nions Parameter Label Factor Parameter Label Factor Nam Na Mo eo a Mo Durov Plot fea bf fca fi sos mf fos ft Ma Mo f fHco3co3 fHcos fi Plot Right Plot Title Parameters ore H cm J Legend Symbols Labels IW Labeled Ticks Axis Titles Y Show Grid E Bottom Plot Parameters 5H field El Unit Axis E Lele e
343. ot show up on the plot A1 Check that you have assigned symbols to that sample s A2 Ensure the symbol group is active for the plots This can be set in the Plots gt Define Symbol or Line dialogue A3 Ensure that you have entered data for each parameter required by that plot Q 2 My symbols show up on the plot colored in red even though I have assigned another color to this symbol A The red colored symbols correspond to the samples which are selected in the active list This indicates you are using the Identify Samples option in the Define Symbol or Line dialogue Disable this option and the symbols will no longer be identified Q 3 After I import data the data does not appear correctly or does not appear at all Al Check that you have a value for each sample for each parameter in your source file A2 Ensure that you have selected the correct Delimiter during the import routine A3 Check your data source file to ensure that there are no extra spaces between columns or rows of data Q 4 During data import I get an error Column must be assigned to CAS Registry A1 Ensure that you have specified the correct import format For this warning you should typically try the Samples as Rows in the Format field A2 If your data source file does not contain CAS Registry s ensure that this option is disabled during the data import Q 5 During data import I get error Column must be assigned to SamplelD or StationID
344. otopic position of Ohaaki field within the Taupo Volcanic Zone Proc Eleventh N Z Geothermal Workshop Aukland pp 81 88 Hounslow A W 1995 Water Quality Data Analysis and Interpretation CRC Press LLC pp 75 85 Howard P H et al 1991 Handbook of Environmental Degradation Rates Lewis Publishers 775 p Kharaka Y K Gunter W D Affarwall P K Perkins E H and De Braal J D 1988 Solmineg 88 A computer Program Code for Geochemical Modelling of Water Rock Interactions In U S Geological Survey Water Investigations Report 88 05 Kharaka Y K and Mariner R H 1989 Chemical Geothermometers and their Application to formation waters from sedimentary basins In N D Naser amp T H References Ein S 2001 Water and wastewater calculations manual McGraw Hill New York pp 6 8 Lloyd J W and Heathcote J A 1985 Natural inorganic hydrochemistry in relation to groundwater An Introduction Oxford Clarendon Press McCulloh Eds Thermal History of Sedimentary Basins Methods and Case Histories Springer Verlag pp 99 117 Nordstrom D K Plummer L N Langmuir D Busenberg E Man H M Jones B F and Parkhurst D L 1990 Revised Chemical Equilibrium Data for Major Water Mineral Reactions and their Limitations In D C Melchior amp R L Bassett Eds Chemical Modelling of Aqueous Systems Washington American Chemical Society Parkhurst D K Thorenston D C and Plum
345. ou the opportunity to use the Save button to save the import settings Please check that all of your samples stations and parameters have been successfully imported Close After successfully importing the data you will return to the main database window showing your active Samples and Stations For this data set there should be 4 stations with 7 samples taken from each station location for a total of 28 samples 2 1 2 Assigning Symbols The next step to building a new AquaChem project is to assign symbols to your samples Creating a New Database 2l 28 By default a new database will include two symbol groups a Default symbol group with just one symbol assigned to each sample and a Station symbol group with a unique symbol for each unique station in the database the station symbols are automatically assigned to the appropriate corresponding samples You may create new symbol groups or add symbols to one of the existing symbol groups For this demonstration you will add symbols to the Default group Follow the instructions below to create new symbols Plots from the main menu and then select Define Symbol or Line and ensure the Default symbol group is selected sk button and a new field will be added to the list of symbols Define Symbol or Line my i Symbol Group Default ka E Symbol Name on Legend Default Auto Enter the Symbol name here Select All Unselect All 5 6 8 e
346. oup The AquaChem Database Press the E button beside the list of Parameter Groups In the Parameter Groups dialogue that appears press the button to add a new item Double click on this label and type in a name for this new group To delete existing ado parameter groups select an item then press Overview the button Once you are finished press OK Select this new parameter group from the combo box listing the available groups Use the button to move parameters from the master list into this group To move several parameters press the lt Ctrl gt key while you select multiple parameters from the source list then press O button To remove parameters from the parameter group select the target parameter and press the cal button 149 e Once you are finished in the parameter groups dialogue press Save to save the changes and Close to return to the main menu of AquaChem The parameter groups can now be accessed in the Sample Details window To do so open the details for any sample and you should see the following window Sample Details Sample MW 3 95 A E _ O x sample Station EZ Cations Palas T Chemicals ER Water Table Elg Measured Alkalinity BH G y Eh Li a a g ET es 1 70 39 00 275 00 12 50 0 a a 1 Save Cloze In the Measured parameters tab beside the Parameter Group label there is a combo box listing the available parameter groups for the database
347. ow Gibbons R D 1995 Statistical Methods for Groundwater Monitoring p 175 414 Appendix A 415 Mann Kendall Test The Mann Kendall test is a trend estimator that can be used to prove if contaminant concentrations are significantly diminishing or rising over time For this test there are no distributional assumptions and missing data non detects or irregularly spaced measurement periods are allowed Non detects are assigned a value smaller than the smallest measured value The version of the Mann Kendall Test used in AquaChem can be applied for virtually any groundwater parameter The Mann Kendall test provides two values S value and Z value The test procedure is as follows First order the data by sampling date xy x gt x where x is the measured value on occasion 1 Second record the signs of each of the N possible differences x x where i gt i For example let sgn x x 1if x x gt 0 Oif X x 0 1 1f X x lt 0 The Mann Kendall statistic S is then computed as n li Ss i sen xj x i 1 P k 1 which is the number of positive differences minus the number of negative differences If S O then there is no increasing or decreasing trend in the data If S lt 0 then there is a decreasing trend indicating concentration is decreasing over the time interval If S gt O then there is an increasing trend indicating concentration is increasing over the time interva
348. owing dialogue allows you to chose the algorithm to be used in the calculation and the field where the calculated value will be placed Calculate Water Type E Fill calculated watertypez into field Wiatertype The Mode lets the user select whether he wants to use the long facies name which is based on the ions that contribute more than 10 e g Ca Mg Cl SO4 or the short mode listing just the most frequent anion and cation Calculators and Converters 335 The Fill calculated watertypes into field combo box allows you to specify the target field where the value should be stored Every sample must contain a field which contains the watertype and which is automatically recalculated if any changes to chemical concentrations occur however the user may specify a second field holding the water type in short notation This can be useful when creating symbols based on watertypes To implement this use he Calculate facies command and select the Short version in the Mode combo box Then specify a field other than the official water facies field where you want to keep the more precise long notation Next go to Symbols and Lines dialogue and create a new symbol group called Water type Use the automatic function based on the short waterype field to create a new symbol for every distinct value of water facies Ca HCO3 Ca SO4 Na Cl et c In most cases the procedure of calculating the long water facies is not necessary since the facies expres
349. ox to select the appropriate units where applicable The Name of the parameter 1s automatically filled in however you may manually change it Time Series Tab The time series tab allows you to select non chemical time series data to show on the time series plot e g precipitation water levels etc Please note that you must import the time series data into AquaChem database before you can show on the time series plot For more information on importing time series data please refer to Import on page 52 When the Time Series Tab 1s selected click the ja button to load a time series dataset The Parameters window will appear on your screen From the Category combo box select the table in which the time series 1s saved The available time series data series for the selected table will be displayed Choose the desired time series and click the Select button Symbol frame Use the Visible check box to show hide symbols Below the Visible check box is a preview of the symbol used to represent currently selected parameter on the plot Click the El button beside the preview to load the dialogue shown to the right Use this dialogue to select the symbol style size and color click on the field beside Color to produce the color selection dialogue Click OK when satisfied with symbol settings Chapter 4 Plots Line frame Use the Visible check box to show hide the line connecting the symbols Click the E button beside the li
350. pen the Labels dialogue In this dialogue you can specify the labels for each individual data point or for multiple data points at once Select the text font and position for the label For more detail see Labels dialogue section later in this chapter Scaled Symbol Size frame Proportional to This option allows you to scale the size of the plot symbols based on a user defined parameter TDS pH Cond etc This allows you to represent an additional parameter on your plot For example in a scatter plot you can display information on three parameters instead of only two X and Y Once the parameter 1s selected you can choose different units for this parameter Scaled from to Points Defines the minimum and maximum radius of the scaled symbol size The minimum symbol size will be plotted for the lower limit of the proportional parameter value while the maximum symbol size will be plotted for the upper limit of the proportional parameter value The minimum radius ensures that all symbols will be visible even if the proportional parameter value is zero Common Plot Features 189 Lower and Upper Limit Defines the minimum maximum value of the proportional parameter to use for plotting a proportional symbol size The lower limit is the value below which the symbol size does not get any smaller i e all samples with a proportional parameter value less than the lower limit will use the smallest symbol point size likewise for the
351. play the CO2 or S102 concentration for the selected sample Type a valid parameter in the Proportional to field to create an inside circle on your pie chart Type a Maximum Value in the next field below or use the default value If several pie charts are created it is recommended that you choose 3 to 4 times the average value of the inside parameter as the maximum value All values that are greater than or equal to the maximum value are displayed with the maximum diameter The inside circle will have a radius between zero and the specified maximum radius R Chapter 4 Plots e R Maximum radius for the internal circle e Value value for this sample for the selected parameter e Maximum Value Maximum value above which the full internal circle is drawn e Inside Radius Value Maximum Value TR 2 Unless the parameter you have selected is unitless you must also specify the units using the Units combo box Plot frame Click the E button beside Title and Legend to load the corresponding options dialogues Pie plots are titled automatically according to the settings in File gt Preferences gt Plots The Legend feature must be activated checked before the settings dialogue can be accessed Slice labels frame The Slice Label options will apply a label to each slice of the pie chart You can choose from Parameter Name Concentration Percentages or None for no label 4 5 12 Piper Plot The Piper plot is useful for showing
352. process As a further option a pump rate and duration can be specified and the program then calculates the total amount of solids that will be precipitated or dissolved during this period PHREEQC Basic This allows you to create an input file for PHREEQC and loads a graphic user interface to the most commonly used features of PHREEQC The more advanced features Inverse Modeling Kinetics and Advection Transport are not included in this option To utilize these features you may load one of the USGS s full versions of graphical interfaces as explained below PHREEQC Advanced Tools Menu This will load an external window containing one of the USGS s PHREEQC interfaces PHREEQC Interactive or PHREEQC for Windows This will allow you to use the full features of the PHREEQC modeling program using your AquaChem samples as initial solutions NOTE You must have one of the mentioned external graphical interfaces installed and configured in the PHREEQC section of the preferences in order to use this feature 133 Generate PHT3D Input This option allows you to create PHT3D input files for use with PHT3D in Visual MODFLOW versions 4 2 or higher For more information on this option please refer to Generate PHT3D Input on page 360 3 9 Window Menu Using this menu you can arrange the windows in AquaChem master window Below the Arrange Icons option there is a list of all open windows so you can easily navigate between th
353. project VMF file is located AquaChem reads all required information from the XML file and displays it in the grid Click the l button beside the VMOD project field and navigate to the VMOD installation folder Select the file and click OK The remaining tabs i e solution aquifer and preview provide an interface to define the composition that will be importable in PHT3D solutions minerals gas composition exchanger composition The first tab allows you to format the entry for one or several solutions The solutions must have been previously entered in AquaChem using standard units Another important precondition for assigning AquaChem concentrations to PHREEQC master species is that the master species are matched to AquaChem database parameters in the currently active thermodynamic database 363 Solutions tab The Solutions tab allows converting AquaChem solutions into PHT3D importable solutions including charge balance calculations and conversions to mol L When this tab 1s displayed the grid below is shown It lists all master species of the current thermodynamic database for the active VMOD project variant The active compounds are marked in the third column by the internal concentration name 1 e conc0001 conc0002 etc Export to PHT3D import ready data Charge Balance y Format Initial concentrations Y Hao 00 02 Conta org Ho Conc003 Mg Mg 2 Conc 08 Na Na Conc013 K K Conc007
354. pt of the regression line The figure below shows the correlation of Ca against SO4 for three different scenarios Chapter 5 Reports The correlation of Ca and SO4 in three samples above is as follows A high positive correlation B low positive correlation C high negative correlation It is often useful to check the correlation results graphically in a scatter plot to easily identify outliers which might influence the correlation result The Scatter plot is available as one of the plot types under the Plots menu In the Scatter plot options access the Edit Lines option under the Symbols tab In this dialogue you can calculate the regression curve For more details see Scatter Plot in Chapter 4 The Correlation Matrix also includes the Spearman Rank Correlation coefficient This value is calculates using the assigned rank rather than exact values This coefficient is useful when it is not economically feasible to obtain the exact values Spearman Rank Correlation coefficient is a good indicator of a relationship between two variables in case this relationship is not linear 5 7 3 Trend Analysis Statistics The Trend Analysis option estimates a potential positive or negative trend that may be present in the data A trend analysis may be interesting for three types of problems e When detecting an increasing trend becomes important to show that the contaminants in the down gradient wells increase with time and may e
355. py of liquid water as a function of dissolved silica This is a polynomial function enth a 1 a 2 SiO2 a 3 SiO2 2 a 4 SiO2 3 a 5 logl0 SiO2 where a l 42 198 a 2 0 28831 a 3 0 00036686 a 4 0 00000031665 a 5 11 034 For more details please refer Fournier amp Potter 1972 SiO2 gt H H20 v Enthalpy of water vapor as a function of dissolved silica This is a polynomial function enth a 1 a 2 SiO2 a 3 SiO2 2 a 4 SiO2 3 a 5 log 10 SiO2 where a l 3 5532 a 2 0 146 a 3 0 0004927 a 4 0 0000012305 a 5 0 00000000049421 For more details please refer Fournier amp Potter 1972 Exceeds_Levl Exceeds_Lev3 Exceeds_Lev3 These functions return true 1 for all samples where at least one parameter exceeds the respective standard level 1 2 or 3 This function is convenient when used in a query expression If you query for exceeds_levl 1 then all samples having values The AquaChem Database 179 180 exceeding the first level of the current water standard will be highlighted in the sample list Exceeds_Solubility Returns true 1 1f solubility is exceeded and the solution is includes a chemical which solution 1s above the specified solubility Exceeds NO Returns true 1 1f natural occurrence is exceeded by one of the measured concentrations The natural occurrence range can be defined in the database screen on the ra
356. r CAS Unit Lower Limit Upper Limit Comment Year It is recommended that the parameter names in your file are identical to the respective parameter names the Internal Key name in the AquaChem database template If the parameter names are different AquaChem will not recognize the data for these parameters when you attempt to import them and you will need to match the fields manually Optionally the standard to be imported may contain the CAS registry number per substance allowing to match this unique code against the CAS registry numbers for the database parameters resulting in a more efficient detection of parameters NOTE Do not include headers in the text file The first line in your text file should be the first available parameter for which you have a guideline level To import the water quality standards using a text or excel file e Click the M button beside the Import water quality standards from File field for the filename The following dialogue will then appear Import Water Quality Standards E E 1 xl Look in WasStandards y amp a ej EJ Fe E CCME_Guidelines wo ls Health_Canada My Recent Es ODWS Documents 3 Pwoo ES USEPA_Primary_Guidelines feo USEPA_Secondary_Guidelines SSS ei WHO_Guidelines My Documents My Computer mm File name p xls E ET Files of type an files y Cancel Places I Open as read only A e Locate the source file on your computer then
357. r Services FTP site ftp flowpath com software aquachem and from the USGS PHREEQC home page http wwwbrr cr usgs gov projects GWC_coupled phreeqc Chapter 1 Introduction to AquaChem 1 2 Uninstalling AquaChem There may be instances where you will need to uninstall remove AquaChem from your system 1 e if the software is to be transferred to another computer or you need to reinstall on the current computer To uninstall AquaChem Locate the Add Remove Programs option in your Windows Control Panel Select AquaChem 2009 1 as the program to be removed Follow the on screen instructions Once you are finished re boot your system to ensure all system files are updated 1 3 On Line Help This manual is available in two forms as a printed book and as an online help file To view the online help version of this manual select Help gt Contents Uninstalling AquaChem 1 4 Starting AquaChem A To start AquaChem you must have the program installed on your hard disk If you have not yet installed AquaChem please refer to the section Installing AquaChem which is described above Otherwise start AquaChem by double clicking on the desktop icon as shown on the left hand side or by accessing SWS Software Aquachem 2010 1 from your Start gt Programs Windows menu Upon starting AquaChem the following Open Database dialogue will be displayed prompting you to select a valid AquaChem database Open Database Sel
358. r can be incorporated into a Printing Template which can include project information company details and your company logo 4 4 1 Export as Metafile When you have any plot window open you can save the plot as a Windows Metafile graphics format by selecting File from the main menu and then Export gt Image In the Save Plot As dialogue that appears enter a filename for this file and press Save You can now open and manipulate this image using a graphics editor or insert this file into a report When using this feature each plot window must be saved individually as a metafile Save plot as E AquaChem51 da t Docs wostandards Enhanced Metafile emf 4 4 2 Copy Plot to Clipboard 200 To copy the selected plot to the windows clipboard select Edit from the main menu and then Copy If successful a confirmation dialogue will appear The plot can then pasted directly into another application such as a word processor or a graphics editor Chapter 4 Plots 4 4 3 Printing To print one or more of the on screen plots select File from the main menu and then Print while the plots window is active Alternatively you can click the B icon from the AquaChem toolbar A Print Options window will appear as shown in the figure below D Program Files AquaChem51 Demo aqc Print Options File Edit View Filter Samples Plots Reports Tools Window Help CBA DIA ABBY X 2 7 Tesi Available Plot
359. r component which is explained later on in this chapter AquaChem includes a Sample Summary Report which was designed using the Report Designer 5 1 Common Report Features Although each pre defined report has unique characteristics there are also a few buttons and options that are common for all reports These buttons may be found below the Parameters list in the Report Options dialogue or in the Report window itself A generic Report options dialogue 1s shown below Common Report Features 255 Mix Samples ES Select Solutions ue 18 Ow 2 95 Na Ca C1504 7 21 1995 ml mula 19 OWw 2 96 NaCa Chso4 7424 1996 owl Mode f Simple Mixing Optimize Ma Kal 8 5 x Add fot to 05 Parts of Solution 1 to Solution 2 Number of Steps 5 set Default The Parameters list is common to many reports dialogues Below the Parameters list you will find the following buttons al p lt ES 256 The up arrow button allows you to move the selected parameter up in the report options dialogue The down arrow button allows you to move the selected parameter down in the report options dialogue The sort button allows you to sort the parameter list alphabetically The delete button will remove the selected Parameter from the parameters list The add button allows you to select a parameter from the list of available parameters and add new parameters to the Report When you press the add button the following dialogue wi
360. r liter of fo liter porewater Mass of grains per liter of fo kg porewater Assign Calculate Close Under the General tab calculate the Bulk Density by entering grain density and porosity values or simply enter the bulk density if the value is already known Next click on the Exchange Capacity tab Aquifer Properties Conversion Es General Exchange Capacity wegh E clay minerals Weight organic matter CEC meg Porewater CEC mol L bulk material Assign Calculate Close For this example the exchange places are to be estimated based on a known percentage of 10 clay and 5 organic matter Enter these percentage values in the first two text boxes Click the CEC estimated radio button Once the Calculate button is clicked the CEC in meq 100g soil will be calculated and multiplied by the mass of grains calculated on the first tab Copy the calculated value to the clipboard highlight value right click and select copy and then paste the value into the Exchanger sites field of the Minerals tab There are two ways of entering the distribution of sites among Exchanger species Explicit requires that you distribute the sites manually among the species based on laboratory results or estimation The Implicit method allows selecting a solution 367 equilibrates the exchanger assemblage with this solution and then reads the results back to the grid Both methods are described in more detail in the following section
361. r to the following figure will appear Main Menu Bar Parent Window C Program Files AquaChem511Demo aqgc Main Lie edit view Fiter Stations plots Reports Tools Mindo p a Dl ZtXx A laega eli Toolbar greeesessee Stations Samp Acti 1MW 1 92 Ca C03 504 8 15 1992 Mw 1 ctive CaNa SO4 ClHCO3 6 1 1993 Mw 1 3 Mw 1 94 CaNa 504 Cl 6 15 1994 Mw 1 Samples 4 Mw 1 95 CaNa SO4 ClHCO3 7 30 1995 Mw 1 A Ca Na 504 CI HCO3 Stations 6 Mw 1 97 Ca Na 504 CI HC03 6 15 1997 Mw 1 h 7 MW 1 98 Na SO4 CLHCO3 8 1 1998 Mw 1 Window 8 MW 392 CaSO4HCO3 8 8 1992 Mw 3 9 Miw 3 93 10 Miw 3 94 11 Mw 3 95 12 MW 3 96 13 Mw 3 97 14 MW 3 98 15 Ow 2 92 16 Ow 2 93 17 OW 2 94 18 Ow 2 95 19 OW 2 96 20 OW 2 97 21 OW 2 98 Ca HCO3 504 Ca SO4 HCO3 Ca HCO3 504 Ca HCO3 504 Ca HCO3 504 Ca HCO3 504 NaCl NaCa Cl SO4 NaCa ClSO4 Na Ca Cl 504 Na Ca Cl 504 Na Ca Cl 504 Na Ca Cl 504 6 8 1993 MW 3 6 15 1994 Miw 3 7 25 1995 Mw 3 8 2 1996 Miw 3 6 6 1997 Miw 3 7 30 1998 MW 3 8 1 1992 OW 2 6 5 1993 OW 2 6 12 1994 O wW 2 742141995 Ow 2 7 24 1996 O W 2 6 1 1997 OW 2 7 24 1998 O W 2 711541992 O wW 4 5 25 1993 O W 4 5 23 1994 O w 4 6 12 1995 Ow 4 7 25 1996 O W 4 5 15 1997 O wW 4 711211998 O W 4 711211998 O W 4 711211998 O W 4 22 OW 4 92 Ca SO4 23 OW 4 93 Ca SO4 24 OW 4 94 Ca SO4 25 Dw 4 95 Ca SO4 26 OW 4 96 Ca SO4 27 OW 4 97 Ca SO4 28 OW 4 98 1 Ca SO4 29 OW 4 98 2 Ca SO4 30 OW 4 98 3 Na Mg Ca Al Parent Windo
362. ration with calcite will be terminated if the amount specified for the alternative mineral phase is consumed prior to equilibration with calcite It should be noted that if the alternative phase is specified the amount of the mineral phase is ignored Otherwise the system would be overdetermined Below the grid select the solution with which the mineral phase will be equilibrated If you do not choose a solution the specified assemblage is equilibrated with the first solution defined in the current simulation The equilibration of a solution with minerals will result in a new composition of the solution The Save Solution as allows you to save this composition as a new solution These new elements can then be used as input data for subsequent PHREEQC simulations Each of these new elements must be identified by a unique number that is not already in use If you specify a number that is currently in use the new element will overwrite the old element 7 3 3 Exchange Assemblage Ion exchange involves the replacement of one chemical in the solution with another on a solid surface Intrusion of fresh water into marine sediments or seawater into coastal fresh water aquifers are probably the best known examples for this mechanism Fresh water typically is dominated by Ca and HCO ions due to the presence of dissolved calcite whereas in seawater Na and CT are the dominant ions Sediment in contact with sea water will often have large concentra
363. re calculated The trend estimator corresponds to the median of all calculated slopes To calculate the confidence limits an estimate of the variance of S is required which may be calculated using the following formula varis aia D e E DO 5 el where q is the number of values for which there are ties and t is the number of tied measurements for a particular value The lower and upper confidence limit M and M can be calculated as follows O N Ey rara AM ERE Fara A The calculated ranks M1 and M2 are projected on the ranked slope data If the respective interval contains the zero value the Null Hypothesis of non trend is accepted The Output of Aquachem includes the Median slope the variance S M M gt z as well as their respective slopes Both Hypothesis Increasing trend and Decreasing trend are tested according to the specified probability and the result reported in the result table shown below Trend aa Method Sen s test ud Farameter ca mgl Confidence fgg Jone sided Data Plot Results 30 Number of datapoints 435 Number of slopes 0 50 Median slope Sen s slope estimate 3141 667 variance of 5 171 3984 Rank M1 3 3333 Lower confidence level of slopes 263 6016 Rank M2 1 00 Upper confidence level of slopes Hypothesis of increasing trend rejected Hypothesis of decreasing trend rejected Cancel For more details on the Sen s test please see the reference bel
364. re carefully This 1s especially effective 1f you are dealing with many different parameters that might exceed the guidelines SAR Sodium Adsorption Ratio The sodium adsorption ratio is an important water quality criterion for irrigation waters It is used in the Wilcox plot Na SAR ee 2 NOTE The concentrations used in the formula are in meq L MH Magnesium Hazard Magnesium is considered to be harmful for plants but the effect is reduced by the presence of calcium Magnesium Hazard was proposed by Szabolcs and Darab 1964 Mg E Ca Mg BN MH Chapter 3 AquaChem Menu Commands Units are in meq l MH gt 50 is considered to be harmful for irrigation water NOTE The Concentrations used in the formula are in meq L Calculated TOC This function calculates the total carbon within all organic species Carbon from inorganic species such as HCO3 CO3 CO is not included Calculated TOX Calculated total organic halogens Sum of all halogens e g Cl Br I etc present in ug L mg L or g L in all organic parameters thus Cl from CI or CL2 is excluded z 180 Average infiltration height as a function of oxygen 18 isotopic composition Coefficients are valid only for a very limited zone and must be established for your area of interest using empirical data T 1SO Average temperature of infiltration zone as a function of oxygen 18 isotopic composition Coefficients are valid only for a ver
365. re water resulting in a mass of 10 8 kg of rock material If this rock comprises 10 of calcite the mols of calcite is calculated as 10 8 0 1 FMW calcite 0 1 kg 10 08 mols This calculation needs to be repeated for each mineral 361 Exchangers PHT3D requires the amount of exchange places and the initial occupation of these places with various available ions e g NaX CaX2 MgX2 KX etc As in the previous case the concentrations refer to liter of pore water though in reality these values are rarely available Values provided by the laboratory normally include the CEC cation exchange capacity which may be transformed into exchange places per liter of pore water in a similar way as discussed for the minerals More often the CEC itself has to be estimated based on the amount and type of clay minerals and presence of organic material A formula that is often applied in this respect is given by Appelo and Postma 1993 CEC 3 7 clay 3 5 organic C If the type of the dominant clay material is known then the CEC can also be estimated by multiplying the average CEC of this clay material with the percentage reported in the studied aquifer material All above methods only provide the places available for ion exchange but do not indicate the initial occupation of these places If an exchanger material assumed to be in equilibrium with a given solution e g fresh water or sea water then PHREEQC allows calculating this initia
366. rent action levels for each parameter Any samples exceeding the selected standard are automatically highlighted with the appropriate action level color for easily identifying and qualifying potential problems These powerful analytical capabilities are complemented by a comprehensive selection of commonly used plotting techniques to represent the chemical characteristics of water quality data The plot types available in AquaChem include e Correlation plots X Y Scatter Ludwig Langelier Wilcox Depth Profile e Summary plots Box and Whisker Grouped Multiple Parameters Multiple Stations Time Frequency Histogram Quantile Detection summary Meteoric Water Line Stacked Bars e Multiple parameter plots Piper Durov Ternary Schoeller e Time Series plots multiple parameters multiple stations statistical e Geothermometer and Giggenbach plot e Detection summary plot e Probability plots e Single sample plots Radial Stiff and Pie e Thematic Map plots Bubble Pie Radial and Stiff plots at sample locations Each of these plots provides a specific interpretation of the many complex interactions between the groundwater and aquifer materials and identifies important data trends and groupings In addition AquaChem features a built in link to the popular geochemical modeling program PHREEQC for calculating equilibrium concentrations or activities of chemical species in solution and saturation indices of solid phases in equilib
367. reyscale This symbol type will display a Greyscale symbol at each sample location with the scale determined by the value of a selected parameter The sample values for the proportional parameter will be used to determine the greyscale color of the symbol at each sample location e g samples containing higher values of the proportional parameter will have a darker greyscale To change the proportional parameter simply type in the Internal name of the desired parameter in the Parameter field or click the button and select another parameter from the parameters list Sample with values less than the Lower Limit value are assigned a white symbol color while points with values equal to or greater than the Upper Limit value are assigned a black color fill Sample Aggregation If you wish to display only one sample for every station in your project this frame allows you to select the criteria according to which this sample will be chosen Chapter 4 Plots Sample aggregation Display all samples Representative samples only A Most recent sample per station Oldest sample per station Smallest value Highest value Select the appropriate criterion Select None if you wish all samples to be considered The following aggregation options are available Selected Samples only only the samples currently selected in the Samples List will be displayed Representative samples only only samples that are marked as Represen
368. rint Options window as seen below Creating Plots 35 s Print Options x 14 0 Te SP cj 12 vin al BI Available Plots Piper 1 Order by station Axis Legend Axis Y Axis Length cm 975 fs Auto Origin cm 2 3999 8 4435 Page Layout Jus Letter Portrait y El Plots per page fi my Description Refresh Print Close The Print Options allow you to choose which plots will be printed their position size and which plot template will be used A list of Available Plots will appear in the upper left corner of this window This list represents the plots which are currently open in AquaChem Select the plots you want to print by placing a check mark in the box beside the appropriate plot name The piper plot is already selected by default The plot will be automatically sized to fit the page layout If the default page settings are not suitable you can manually change the position of each plot using the options provided in the Axis tab Length and Origin Aula Legend tz Ya Ola Length cm 16 E Auto Origin cm 2 7 1435 If you want to display plots on several pages proceed as follows e Enter the number of plots per page 36 Chapter 2 Getting Started Creating Plots e You will be asked to confirm the number of rows and columns on you page For example if you wish to display 8 plots and you enter 2 rows and 2 column the plots will be distributed on 2 pages Next
369. rium with a solution For more advanced simulations you may link to the USGS programs PHREEQCI or PHREEQC for Windows and use your AquaChem samples as input solutions for these modeling utilities Once you start using AquaChem you will see that it is truly one of the most powerful tools available for interpretation analysis and modeling of any water quality data set Chapter 1 Introduction to AquaChem 1 1 Installing AquaChem 1 1 1 System Requirements To run AquaChem you require the following minimum system configuration A CD ROM drive for software installation A hard drive with at least 35 MB free space A local or network printer installed A Pentium processor or better with recommended amount of RAM installed to run the operating system XP SP3 Professional Windows Vista Business Ultimate Enterprise Windows 7 Professional Ultimate Enterprise 32 bit or 64 bit Note Currently SWS does not support Home Premium Home Basic or Starter versions A Microsoft compatible mouse Minimum 1024 x 768 screen resolution Normal size fonts 1 1 2 Installation Stand Alone Installation AquaChem is distributed on one CD ROM To install please follow these directions Installing AquaChem Place the CD into your CD ROM drive and the initial installation screen should load automatically Once loaded an installation interface with several different tabs will be presented Please take the time to explore the installation i
370. rom combo box or in the sample list by selecting it in the Filter combo box Find Exceedances A Find Exceedances query allows you to find samples with a parameter that exceeds a specified water standard When you select Find exceedances from the Type combo box the following fields will be presented 99 A El e o Type Find exceedances Search Exceedancez standard Health Canada GUIDELINES FOR CANADIAN DRINKING WA Parameter ip Standard 4 5 Clear selection before query Clear Apply Close To run a Find Exceedances search e From the Type combo box select Find Exceedances e Select the desired water standard from the Standard combo box See Water Standards on page 131 for information on how to add water standards e Select the desired parameter from the Parameter combo box e The corresponding standard value for the selected parameter will display in the Standard text box e Click the Apply button to perform the search All records matching the criteria will be selected highlighted in the active list window after the search operation is completed Find Maxima The Find Maxima Minima query allows you to find samples with the highest or lowest values of a selected parameter in all samples or just one station Search for Maxima Minima Parameter Hode Find in Sample_Depth gt Co Min All Samples fe Max 7 Per Symbol Clear Apply Close To run a Find Maxima
371. rom normality test gt 50 Show Walsh s Test Include Exclude Walsh s test in from normality test gt 60 Coefficient of Include Exclude the results of the calculated coefficient of variation variation in from the normality test Results Once you have specified the Stations amp Parameters and have configured the input and out Options you can run the normality test To run the normality test click the Run button located along the bottom of the Test for Normality dialog Depending on how many parameters and stations are include in the test this may take a few minutes to complete The results will display in the Results tab Statistics 301 The first 7 rows of the results table display a summary the input options used for the normality test These options are defined under the Options tab The rows below contain the results of the normality tests In the first section 1t contains the station and parameter as well as the checks for data completeness Following this section are the various tests depending on whether they are selected in the output options The complete set of tests include e Geary s test e Studentized Range test t test e Shapiro Wilk test w test e d Agostino s test and e Coefficient of Variation A description of these tests together with directives for the calculations can be found in the EPA report QA G 9 Guidance for Data Quality Assessment sections 4 2 and following The result of e
372. rvation Methods from P Quevauviller 2002 Qual OrganicCompounds Family CAS Registry number Formula Spec Gravity Solubility in mgl Kow Yapour Pressure mm Hg Henry law unitlez To access the look up tables select Tools gt Lookup Tables from the main menu of AquaChem Once you are finished in the Lookup Tables dialogue press Save to save the changes and Close to return to the main menu 3 11 6 Water Quality Standards The Water Quality Standards options are available under the fifth tab in the Database dialogue as shown below The AquaChem Database 157 x Thermometers Calculations Parameters Parameter Groups Chem Master Table Aliases Lookup Tables Water Quality Standards Ranges Water Quality Standard WHO y Level WHO MCL AquaChem Type Parameter CASH Unit Standard Comment Year Parameter Unit Standard pH N A 6 5 8 5 pH 0 1 2 Dibromo 96 12 8 mgl 0 001 Trichloroace 76 03 9 mg l 0 2 Tetrachloroe 127 18 4 mg l 0 04 PCE ug L 40 Terbuthylazi 5915 41 3 mg l 0 007 1 1 Dichloro 75 35 4 mg l 0 03 1 2 Dibromo 106 93 4 mg l 0 0004 1 2 Dichloro 95 50 1 mg l 1 1 2 Dichloro 107 06 2 mg l 0 03 1 2 Dichloro 540 59 0 mg l 0 05 1 2 Dichloro 78 87 5 mg l 0 04 1 3 Dichloro 542 75 6 mgl 0 02 1 4 Dichloro 106 46 7 mg l 0 3 2 4 5 Trichle 93 76 5 mg l 0 009 2 4 6 Trichlc 88 06 2 mg l 0 2 2 4 D 2 4 di 94 75 7 mgl 0 03 2 4 DB 94 82 56 mg
373. s Explicit If the distribution of specific exchange places CaX2 NaX KX etc is known enter the percent values manually in the grid below for each exchanger m Exchanger Exchanger sites 1 82000 mol L bulk material e Explicit Implicit exchanger is in equilibrium with sample bis L bulk material 4 448e 002 7 554e 001 1 304e 001 0 1 677e 004 7 Implicit Alternatively you may assume that the exchanger is in equilibrium with a solution Typically for exchange reaction simulations the aquifer including its exchangers is in equilibrium with an initial solution This system is then flushed with a solution of a different composition e g saltwater 1f the initial solution was freshwater or vice versa The first solution can be used to calculate the distribution of individual exchange species CaX2 NaX KX etc Select the Implicit option then press the mu button and select the required sample from the Station List dialog shown below Station List i xj Find h kao y A Date 8 15 1992 silty grawel 6 1 1 silty grawel 6 15 199 ES silty grawel 7730 1995 silty grawel 7 28 1996 Ca Na 504 silty gravel 6 15 1997 Ca Na 504 silty gravel 8 1 1998 Na SO4 Cl silty sand 8 8 1992 Ca 504 HC silty sand 6 8 1993 Ca HCO3 S silty sand 6 15 1994 Ca 504 HC silty sand 7 25 1995 Ca HCO3 S silty sand 8 2 1996 Ca HCO3 S silty sand 6 6 1997 Ca HCO3 S silty sa
374. s Changing the number of samples in the active list automatically updates ALL open plots For more details on the various Plots and their respective options please refer to Chapter 4 Plots 1 5 5 Table View The Table View window is loaded when you select View gt Table View from the main menu You can then load any of the previously created table views or use the Create option to design a new Table spreadsheet View For more details on the Table View options please see the View gt Table View section in Chapter 3 1 5 6 Reports Window A Report window provides reported and or calculated information for a selected sample group of samples or all active samples in the database The reports can be produced by selecting a sample from the active list and then selecting one of the report types from the Reports Menu option The text reports can be edited printed or saved to a TXT CSV or XLS file AquaChem generates several types of reports Using the Report Designer you can create and customize your own reports to display whatever data and or calculations you desire For more details please refer to Chapter 5 Reports 1 5 7 Tools AquaChem provides you with the following pre defined data analysis tools e AquaChem Function e Decay Calculator e Find Missing Major Ion e Formula Weight Calculator e Volume Concentration Converter e Special Conversions e Species Converter e Unit Conversions AquaChem Interface L
375. s USA 1977 pp 39 43 4 5 2 Depth Profile 210 The Depth Profile plot displays the change in a parameter value as sample depth changes An example of a Depth Profile plot and the corresponding Depth Profile Plot Settings dialogue is shown in the figure below Depth Profile Plot Settings E x A Depth Profile COND 1 3 lol x Depth Profile Plot COND uSicrn sun 700 aD 1100 130 1500 Parameters COND E Depth Unit Uo cm Format El E Plot Title El Symbols Lines EN J Legend gl Label pal MV Show Grid Set Default Apply OK Cancel The Depth Profile plot is similar to a borehole log The plot displays the change of a measured parameter over a measured sampling depth In order to create this plot you must have an entry for the parameter Sample_Depth for one or more samples in your database You may then plot the Depth on the Y Axis against any measured parameter on the X Axis Chapter 4 Plots X Axis and Y Axis frames Click the EJ button beside the Parameter field in the X Axis frame to select the parameter to be plotted on the x axis The parameter for the y axis frame is Depth and cannot be changed Select the units for the x axis parameter using the Unit combo box in the X Axis frame The unit for the y axis depends on the Depth parameter unit in the database and cannot be changed in this dialogue Click the E button beside Format i
376. s a statistical summary of selected parameters for all active samples in your database For more details on Reports please refer to Chapter 5 To create a Summary Statistics report for all samples in the active list Reports from the main menu and then choose Statistics and finally Summary Statistics A dialogue will load that will allow you to customize your Summary Statistics report This dialogue contains four tabs Parameters Statistics Options and Data Parameters tab The first tab that loads will allow you to specify which parameters you wish to use in your Summary Statistics report 40 Chapter 2 Getting Started Standard r Parameters Statistics Options Data Paramete Ela Hx For this example you will add benzene Sum of Anions and Sum of Cations to the list of parameters 2 E button Select Measured Values from the combo box Select Benzene from the list of parameters Select Select Calculated Values from the combo box at the top of the dialogue Select Sum of Anions from the list Select Select Sum of Cations from the list Select Close If you wish to add more parameters you can do so in the manner described above To remove a parameter from the list Select the parameter to be removed s x button Once all parameters are selected you can chose what statistics to perform Creating Reports 41 Statistics tab Statistics tab
377. s are not properly mapped in the Alias section then the applicable function s requiring these parameters will contain null values or erroneous information The AquaChem Database 181 182 Chapter 3 AquaChem Menu Commands When you select Plots from the main menu and then New a sub menu will appear with a list of the twenty three 23 available plot types Box and Whisker Grouped Box and Whisker Time Box and Whisker Multiple Parameters Box and Whisker Multiple Stations Depth Profile Detection summary Durov Plot Geothermometer Plot Giggenbach Triangle Histogram Ludwig Langelier Plot Map Plot Meteoric Water Line MWL Plot Pie Plot Piper Plot Probability Quantile Plot Radial Plot Scatter Plot Schoeller Plot Stacked Bars Stiff Plot Ternary Plot Time Series Statistics Summary Time Series Plot Multiple Parameters Time Series Plot Multiple Stations Wilcox Plot 183 AquaChem allows you to create multiple plots for the same data set and view these plots simultaneously within the Windows environment Each of these plots is explained in greater detail later in this chapter The following section describes some of the features that are common to all plots 4 1 Common Plot Features 184 Although each graph type has unique characteristics there are also many graphical features and options that are common for each one When you select any of the graph types to plot a Plot Options dialogue s
378. s combo box you may define whether and how values exceeding the currently active water standard will be highlighted The selection includes using a bold font for the exceeding values or marking the cell with background color showing which level of the standard has been offended The legend for those colors is shown at the bottom of the screen The Show Standard option allows you to include the standards values below the row or column of parameter names Note that all levels of the standards will be shown for multi level standards e g MCL Maximum Contaminant Level MCLG MCL Goal AO Aesthetic objective You can define the code that displays for both non detect values and not analyzed values using the Non Detect Code and Not analyzed code text boxes respectively In the Show Statistics grid the user may define statistical values that will be added below the last sample row or column All summary statistics functions may be used Typically the minimum maximum mean percentile etc functions are useful in this context To add statistical functions e Press the button e Select one or several functions from the statistical functions e Press the Select button in the screen shown below Back in the spreadsheet option tab you may change the default column or row title for the statistics function using the title column in the screen shown above For percentiles you must define the fraction of percentile in the value column that should be ca
379. s from the import file to the database In order to use this feature specify the row or column of the import file that contains the CAS registry number using the up down arrows Also the registry number must be specified in the AquaChem database parameters This feature is useful if the import file contains many organic contaminants which often are named and spelled differently resulting in an unreliable match between the database and import file when using names only The CAS Registry number is unique for any registered chemical substances and therefore all parameter matches are effectively realized It must be noted however that the CAS numbers exist only for chemical parameters Parameters such as TDS pH BOD etc do not have CAS numbers If you do not have CAS numbers in your file then leave this box unchecked The import routine has an option to Check for existing Samples this will allow you to add data to already existing samples in your database When this option is enabled AquaChem will check for existing SampleIDs in your project database and if an identical SampleID is found in the database the import data will be written to the corresponding sample If the import field includes data which 1s already in the database the data in the database is automatically overwritten This feature is useful if data for the same dataset has been analyzed by different labs and must be imported from different source files If the Add all impor
380. s of the Geothermometer Plot that are not covered in the Common Plot Features section Geothermometers are generally expressed by the formula b log x where x is the SiO concentration or Na K etc log x values plot on a straight line as a function of 1000 T The coefficients a and b are obtained empirically from deep borehole data with in situ temperature measurements 215 Axis frame Click the El button beside X axis format and Y axis format to access their respective options dialogues Plot frame Click the E button beside Title Legend Symbols Labels and Lines to access their respective options dialogues The Legend and Labels features must be activated checked before the dialogues can be loaded Use the Show Grid check box to show hide the plot grid lines Thermometer List Select highlight the thermometer to be used for the plot For more details on Geothermometers please refer to the following article Kharaka et al 1989 4 5 6 Giggenbach Triangle The Giggenbach triangle provides a visual aid to determine the water rock equilibrium An example of the Giggenbach Triangle plot and the corresponding Giggenbach Triangle Options dialogue is shown in the figure below Giggenbach Triangle Options ES E j A Giggenbach Triangle 11 Giggenbach Triangle Na ih 000 W Labeled Ticks A Farameters A 14 001 3qr Mag Plot Title ES Symbols E Lines ES Iv Legend ey Label E Iv Show Grid
381. s open a Save button saves the current database file Chapter 1 Introduction to AquaChem Y Xx e m AquaChem Toolbar Print button prints a plot table or a report Copy button copies currently selected data or copies a plot to the Windows Clipboard Cut button cuts currently selected data Paste button pastes currently copied or cut data Edit button edits selected sample station Create button creates new sample station Delete button deletes selected sample station Find button finds samples stations Options button loads the options for sample station list Table View options Report or Plot window Show all button shows all samples stations in the active list Omit all button hides all samples stations in the active list Show only selected button hides all samples stations in the list that have not been selected Omit selected button hides all selected samples stations in the active list Zoom out Zoom in buttons are used to change the zoom extent in the Map and other X Y plots 19 20 lt Identify button identifies sample data used on the selected plot s Chapter 1 Introduction to AquaChem Getting Started This chapter is designed to serve as a quick start reference guide for those interested in getting started quickly using the most common features of AquaChem You will follow a sample set of instructions using the same data set that was used for the Demo database To
382. s or Species e Click i to add a new Phase or Species A new line will be added to the grid e Under the Phase or Formula field double click in the first empty cell and a combo box with a 7 button will appear listing the available reactants e Select the reactant you need and press lt Enter gt on your keyboard The reactant will appear in the grid e Enter the stoichiometric factor in the Stoichio field beside the reactant The stoichiometric factor defines whether the reactants are added SF gt 0 or removed SF lt 0 from the solution The stoichometric factor is multiplied by the Mols of reaction added in order to calculate the total amount of the respective reactant added default value is 1 e Type the number of Moles of reactant added the Number of steps for the reaction and Add reaction to solution number The reaction path is revealed when you simulate the reaction in multiple steps By default the reaction is added to the first solution in the simulation Note that you are not required to add the reaction immediately to a solution if you only wish to use the reaction in later simulation step s e To add additional reactions you must add additional Reaction steps To do this select Reactions from the Navigator tree Then under the Reactions frame click ala to add a new Reaction A new line will be added to the navigator tree Select this new item and the options will be loaded for this new reaction Creating PHREEQC Input
383. s wij a i Q S Box and Whisker Time 1 la gt Axis Legend s Y Axis Length cm ho lo Origin em E fi55 Page Layout Plots per page la my Client Refresh Print Close The Print Options window has the following components Available Plots Contains the list of plots that were open when Print option was selected and thus are available for printing Plot Legends and Locations Lists the X and Y location of the plot and the legend if available Page Layout Options Lists the available plot templates and options for customizing the report Print Preview Window Provides a preview of the printed page To print one or more plots you must select the desired plot s from the list of the Available Plots by placing a check mark in the box beside the appropriate plot The Printing and Exporting Plots 201 202 selected plot s will appear in the Print Preview window and will be automatically sized and arranged to fit the page To select a plot click once on the plot list to activate 1t and then click once in the box beside the plot name A check mark will be added to the box and this plot should appear in the Print Preview window To load additional plot s simply click once with your mouse in the box beside the plot name s To remove a plot from the Print Preview window simply click once in the box to remove the check mark beside the appropriate plot Arra
384. salinity C4 Data can be marked as a Natural Occurrence using the provided check box If a natural occurrence range is defined for a parameter the reliability check tool will later be able to detect all concentrations outside this interval The natural for a parameter occurrence depends strongly of the type of water you are analyzing It will be very different whether you are working on surface water ground water or sea water Please review the values included in the startup database and adjust them to whatever value is applicable in your study area Ranges can be useful for interpreting stable isotope data S N C Sr He Isotopes reflect the signature of their source If the ranges of every potential source is given an analyzed value can be easily attributed to one of the sources Creating a New Range To add a new Range item e Choose the desired parameter from the combo box at the top of this dialogue e Press the button to add a new item e Enter the desired Label descriptive name or text e Enter the corresponding Minimum and Maximum values e Check the Natural Occurrence box if needed e Press Save to save the changes and Close to return to the main menu To view the range options for a sample load a Sample Details Window and then right mouse click on the parameter name A dialogue titled Parameter Details appears showing all the information about this parameter including the ranges Chapter 3 AquaChem Men
385. se which means that samples are not identified When you have several open graphs and a large database with many samples it may be convenient to have no link between the graphs and the database in order to increase the speed of the various AquaChem operations Selected Plot Only the data points in the active graph are linked to the database The chosen point is activated highlighted and selected in the sample list This mode is useful if you are working with a large data set and want to focus on just one graph All plots The sampling point of the corresponding sample is activated on all plot windows and on the sample list If you are working with several graphs you can identify a sample in all plots as well as in the sample list by clicking near a point in any of the plots or by clicking on a sample in the active list The sample will become selected in the active list and the corresponding data points will be highlighted in red in all the open plot windows 4 4 Printing and Exporting Plots Once you are satisfied with your plot s and their design you have three options for producing output e The plot can be saved as a Windows Metafile WMEF and printed from an external application or inserted into a report Printing and Exporting Plots 199 e The plot can be copied to the Windows clipboard and pasted into another supported application ex a graphics program MSPaint or a word processor e The plot can be printed as is o
386. search e From the Type combo box select Find Maxima e Select the desired parameter from the Parameter combo box 100 Chapter 3 AquaChem Menu Commands e Select the desired mode Min or Max If you select Min AquaChem will locate the sample with the lowest value for the selected parameter If you select Max AquaChem will locate the sample with the highest value for the selected parameter e Choose the group of samples with which to perform the query Choose All Samples to locate the minima maxima from all samples in the database Choose the Per Station to find to locate the minima maxima for each station in the database e Click the Apply button All records matching the criteria will be selected highlighted in the active list window after the search operation is completed SQL Query The SQL Query option allows you to query the AquaChem database using SQL syntax This options requires that you have an understanding of SQL statements as well as good knowledge of the dataset Te ES Query Es Type soL Query select from d_sample where WATERTYPE Ca 504 HCO3 To run a SQL Query e Type the desired SQL statement in the white space as shown in the image above e Click the Apply button The query results will be displayed in a separate window called SQL Query shown below Edit Menu 101 SQL Query Find Pin jo o MiW 3 9 EJES Ca SO4 HCO3 O 10 Mw 3 94 6 15 1994 Ca SO4 HCO3 SEL act I
387. selection box will be filled with all geology expression that could be retrieved from the current data set You may edit or remove expressions that are not required or add new geology expressions Note that for new expressions a symbol will be created but no samples will be initially assigned to this symbol Stations Samples Menu 119 After selecting a numeric parameter any station a ES sample or measured parameter the grid below the Auto Generate Symbols Create a symbol for selection box will be filled with 5 classes dividing the every distinct value of the following field range in which the selected parameter is represented in well Depth the database into regular intervals You may remove 20 class 1 edit and add any intervals and edit the interval legend ani cast A unique symbol character will be generated for each eet symbol group and will use the default font size of 12 and default color black Select the desired field and click OK to return to the Define Symbol or Line dialogue where you will see the new symbols which were automatically generated You now have the option of modifying these new symbols 1 e the shape color name size etc The new symbols are automatically assigned to the samples in your database the symbols will be assigned to the matching parameter for that sample For example if you automatically generate symbol groups based on Location AquaChem will search your database for all ins
388. sion is calculated automatically when importing data or when entering or modifying data in the Sample Details window However in some cases the chemical composition of a sample might change without having this change reflected by the water facies For example the facies expression is not updated for all samples entered or modified in the Table View Additionally there are a few commands allowing to change the chemistry of a sample without passing by the sample screen such as using the Replace Multiply function marking extreme values as outliers using the Outlier Tests or calculating the HCO3 and CO3 concentrations from the measured alkalinity For these cases the water facies may be synchronized manually with the chemical composition using the Calculate facies command As outlined in section 3 11 recalculation of the water facies expression may be necessary after modifying the way for calculating the water facies expression 6 1 10 Corrosion amp Scaling 336 Corrosion and scaling of well equipment count among the most common concerns in water management Various methods have been developed to predict the tendency of the ground or surface water to precipitate minerals or to corrode metal pipes The most commonly used method is the Langelier Saturation Index LSI The Ryznar Stability Index RSI is closely related to the LSI Both indexes are based on the following parameters Temperature pH TDS alkalinity and calcium Various ranges and
389. splay a column listing the symbol number which is assigned to each sample Auto Generate Symbols AquaChem includes a convenient feature that allows you to automatically create symbols based on station database parameters For example your station data contains a parameter Geology and ten distinct geology terms have been assigned to the stations within the current project Instead of searching for all different geology terms and adding a symbol for each one you may use the Auto feature to create these items Press the Auto button in the Define Symbol or Line dialogue to load this option Typically parameters that should later be used as symbol labels should be defined as list of values pick list in order to guarantee consistent spelling NOTE The auto generate symbols option is not available for the Default symbol group You must first create a new symbol group in order to activate the Auto button and to use this option In the Auto Generate Symbols dialogue you will be prompted to choose a parameter for which symbols F A Auto Generate Symbols Create a symbol for will be automatically generated The available every distinct value of the following field parameters are all Sample and Station description parameters and measured parameters as defined in your database template Generate Symbols Numeric and text parameters will be handled differently If you choose a parameter of type text e g Geology the grid below the
390. sponding dialogue The Legend and Labels features must be activated checked before their options dialogues can be accessed Use the Show Grid check box to show hide the plot grid lines 4 5 9 Map Plot 220 The Map plot reads the X Y coordinates for the station location and displays this on a blank grid or on a site map of your site The Map plot can import and overlay an AutoCAD DXF file an ESRI shape SHP file or a common graphics BMP JPG and GIF file as a basemap of the site or study region defining the major physical and geographical boundaries and geological characteristics Chapter 4 Plots The Map plots can be used to simply display the station locations throughout the study region or to interpret spatial trends in the physical or chemical characteristics of each sample using proportional symbol sizes or by plotting Pie Radial or Stiff graphs at each sample location The Radial and Stiff symbols may be exported to ESRI polygon shapefile format NOTE You must have at least one station in your database with X and Y co ordinates in order to create a Map plot Also station coordinates must be expressed in a projected coordinate system and X and Y values must be positive When you choose a Map as the plot type the following Map Plot Options dialogue will appear Map Plot Options HE 3 Asis Symbols Fie Chart Plot Title El w Frame Disi Bho F Label El Axes Axle Format E Y axis Format E
391. stination file Parameter labels are a good choice if you wish to create a table or a presentation Parameter names should be considered if the exported table should be re imported back into a different AquaChem database as the parameter names will match automatically e Click the button beside the File name field to create the destination file The destination file can be of type PRN TXT CSV and XLS e Click Save to generate the file e Once you are finished press the Export button You may also export data that was used to generate a specific plot This feature is useful if you wish to use this data in another plotting program To export plot data select the plot you wish to export the data for and then select File gt Export gt Data Once a wndow containing the pertinent data loads you have a choice of printing the data or saving it as a TXT CSV or a XLS file MODFLOW The Export gt MODFLOW option will export your current sample and station data to a space delimited text file The data can then be used for the input concentration observation well data of a Visual MODFLOW groundwater model Export to Yisual Modflow To File Type Single Station Parameter Start Date q 42942001 Target Time Unit days Station Depth versus Export Close To export the data e Select File gt Export gt Visual MODFLOW from the main menu e Click the ES button beside To File to generate the destination
392. supported files that that could potentially result in corruption or data loss are not opened However it is still possible to view edit an AquaChem database file using MS Access Simply launch MS Access and open this database file using the File gt Open command NOTE It is recommended that you first make a back up of your database file before modifying it in the MSAccess environment Each AquaChem database relies upon a central database the Aquachem MDB database file This file is a central database that holds information that is common to all databases e g code tables a set of parameters that can be used to define parameters in a project database template layouts etc This file 1s automatically copied to your AquaChem installation folder the file location and contents should not be modified An AquaChem database may contain an unlimited number of samples depending on the number of parameters it uses and the amount of memory available on your PC Working with too many samples can slow some operations even though you are only working with a portion of the database Therefore working with several databases containing less than 5 000 samples may be more efficient than using one large database To view and modify the AquaChem database structure select File gt Database from the main menu while the Samples Stations list is active The following dialogue should appear Chapter 3 AquaChem Menu Commands Database Thermometers
393. sured Alkalinity alias After that the electroneutrality calculation will be based on alkalinity rather than HCO3 and CO concentrations Alkalinity may be plotted on Piper diagrams and PHREEQC will use this parameter when modeling the aqueous species distribution After setting the measured alkalinity alias make sure you return to the respective parameter and select the appropriate unit as alkalinity units mg l CaCO3 french degrees german degrees meq L differ from all other concentration units mg l mmol l etc When you are dealing with very alkaline water samples and your data contains measured hydroxide concentrations make sure that the Hydroxide alias is matched to the respective parameter since it is used for the alkalinity calculation Once you are finished in the Aliases tab press Save to save any changes and Close to return to the main menu 3 11 5 Lookup Tables The next tab in the Database dialogue contains options for Lookup Tables as shown below The AquaChem Database 155 156 if Database j Ej Thermometers Calculations Parameters Parameter Groups Chem Master Table Aliases Lookup Tables Water Quality Standards Ranges Available Tables Selected Tables LUV_OrganicCompour Links Preservation Methods from P Quevauviller 2002 Qual El be Family Mame CAS Registra number Formula Spec Gravity Solubility in mgl Kow Yapour Pressure mm Hg Henry law unitlez
394. t Database and select the Water Quality Standards tab e Press the button in the upper right corner to access the Water Quality Standards properties dialogue as shown below Water Quality Standards ES Name USEPA Primary D S Reference UAL hitt o www epa gov safewater mel html Year Approved 2006 Levels P Maximum Contaminant Level Goal x C MEL Maximum Contaminant Level Delete te Close RS e Click the New button to create a new standard 160 Chapter 3 AquaChem Menu Commands A blank Water Quality Standards dialog will load shown above Here you can Water Quality Standards Name Reference UAL Year Approved Levels Enter the name for this new set of standards Enter a reference for the new set of standards Enter a URL for the set of standards Enter the year that the standards were approved Enter guideline levels for the new set of standards see above for more information Once finished click the Close button Under the Water Quality Standards tab select the new standards from the Water Quality Standards combo box shown in the image below Below that select a guideline level from the Level combobox The AquaChem Database 161 162 Thermometers Calculations Parameters Parameter Groups Chem Master Table Aliases Lookup Tables Water Quality Standards Ranges Water Quality Standard New Water Quality Standards 2006
395. t solubility The solubility of a chemical parameter may be defined in the database dialogue If a measured result exceeds the theoretical solubility the respective concentration should be checked Test for results outside natural occurrence range The natural occurrence range of a chemical parameter may be defined in the database screen using the range dialogue If a measured result exceeds the defined range the respective concentration should be checked NOTE Some attention values are displayed as acceptable ranges This means that the Analysis value must be within this range The analysis calculated values can be positive or negative If the analysis values are outside this range either positively or negatively then the value will not pass this check and the report will display a Fail indicating that the sample did not pass this analysis check If the calculated values are not within the attention values 1 e the Result 1s Fail then this does not necessarily signify an error 1t does mean however that there should be an explanation for the value For example if Na Cl lt 1 then the explanation could be that some Na has been removed from the solution by Na gt Ca exchange this should be confirmed by a suitable aquifer geology exchange friendly minerals such as Ca rich clay A ratio of Ca SO lt 1 can be explained by the dissolution of ferrous minerals such as pyrite This effect is often observed in mine tai
396. t and cannot be changed You can change the axis options by clicking on the El button and loading the corresponding Axis dialogue Plot frame Click the E button beside Title Symbol Lines Legend and Labels to access the corresponding options dialogues The Legend and Labels features must be activated checked before the dialogues can be loaded Use the Show Grid check box to show hide the plot grid lines NOTE this plot is only active if your database contains the parameters 180 and 2H and 1f these parameters are mapped in the Alias section 4 5 11 Pie Plot The Pie plot is a simple way of showing parameter portions in a sample An example of the Pie plot and the corresponding Pie Plot Options dialogue is shown in the figure below 230 Chapter 4 Plots Pie Plot Options Sample ID SAMPLEID LOCATION WATERTYPE 1 Mw 1 92 3 Miw 1 94 Parameters Waterloo SAMPLE _DAT a Waterloo Ca Na 504 Cl 8 15 19 2 MW 1 93 Waterloo Ca Na SO4 ClHCO3 B 1 195 Ca Na 504 Cl 611 JE gt Parameters ejej x Fill Style Color fe Pattern iad m Unit megl X Inside Circle Proportional to E Maximum Yalue Auto Units Plot Title eS Jv Legend cal Slice Label none y A Set Default Pie Sample 0W 2 98 15 When you choose the Pie chart a plot will be created for every sample selecte
397. t files for use with PHT3D in Visual MODFLOW versions 4 2 or higher 360 Visual MODFLOW v 4 2 incorporates the reactive multi component engine PHT3D PHT3D couples the transport simulator MT3DMS and the geochemical package PHREEQC 2 Through the flexible generic nature of PHREEQC 2 PHT3D can Chapter 6 Tools Modeling handle a broad range of equilibrium and kinetic reactive processes including aqueous complexation mineral precipitation dissolution and multi site ion exchange In the current version 4 2 Visual MODFLOW data entry is based on the same user interface used for the transport engines such as MT3DMS and RT3D This has the following drawbacks typically when using PHT3D your model will be comprised of many more species than was the case with the former transport engines Also PHT3D only accepts special units and solutions require special conditions such as perfect ion balance total inorganic carbon entry instead of alkalinity etc Therefore laboratory results have to be transformed before the data may be used in PHT3D To facilitate an efficient workflow Visual MODFLOW includes an import feature which allows the user to import solutions minerals gas composition and exchanger composition into a selected set of cells AquaChem in turn allows for export of the information stored in its database into the format that can be imported into Visual MODFLOW Typically a PHT3D model is comprised of the following elements e in
398. t methods for summarizing data distributions are the frequency and histogram plots Both the histogram and the frequency plot use the same basic principles to display the data dividing the data range into units counting the number of points within the units and displaying the data as the height within a bar graph An example of a Histogram plot and the corresponding Histogram Plot Options dialogue is shown in the figure below 217 218 Histogram Plot Options AUIS Anis Parameter pH El i Percents Units amp Sumber of hits Classes ho ES Ticks EX Fillcolor E Symbols E Legend e Show Grid Aia ro el Pattern ul E Set Default ow E a a a E a a a a pad LL You can easily identify a single sample in a multi sample histogram plot by clicking on the sample in the Active Samples List A red triangle will be displayed on the histogram indicating the range interval of the selected sample this is a unique feature of AquaChem and is not normally found in other histogram plotting software Clicking on a bar on the graph will select all the samples in the Active List which are included within the interval range defined by the histogram bar you selected X Axis frame Use the El button beside Parameter to select parameter to be plotted on the histogram This field can also handle parameter ratios sums or differences e g Na Cl Ca Mg Cl SO4 Enter these parameter combinations into the para
399. tails to include in the standard PHREEQC results output file PQO file extension or to save simulations directly back to the database PHREEQC will generate an output file every time you run a simulation However this file 1s very detailed and may contain more information than you need to solve a particular problem Its format is also not suited for plotting or presenting simulated data This tab lets you extract individual parameters from the detailed output file and write them into a spreadsheet The options available under the Selected Output dialogue are shown in the figure below 378 Chapter 7 GeoChemical Modeling with PHREEQC General Reaction Temperature Output f Selected Output Totals Activities Molalities LJ L L HED L s Ele OHA OH oHe0 Saturation indices Equilibrium phases Gas phases A LI L O Sragonite O Sragonite 020 C Dolomite O Dolomite O hH ig C Prepare simulated solution output for storage in database Assign simulated value to Station l Selected Output With the selected output option you may extract specified activities saturation indices gas phases etc into a spreadsheet type file Simply choose the parameters you want to save to the tabular output file By default the parameters pH pe Temperature and lonic Strength are included in the output Totals Total amount of a masterspecies this value should be equal to the entered concentrations Activities Amou
400. tances of the Location parameter and create a symbol for each unique entry for Location For numeric parameter each sample will be assigned to the symbol where the sample parameter lies between minimum and maximum value specified for this symbol 3 5 6 Assign Station The Assign Station option allows you to assign a station to the selected sample This menu item is only available when a Sample Details window is active Station List eS xi ION 332 1 34 5 glacial outwash 536668 1 4874036 clay till 535535 5 4814905 When you select Samples gt Assign abaa AA itea Station from the main menu a tn Cos Station List dialogue as shown here will appear with a list of the available stations in your database From this dialogue you may select a station directly from the list or if you have large list of stations the Find feature at the top of this window can be helpful Once you have located the desired station for this sample press the Assign button at the bottom of this dialogue and this will return you to the Sample Details window 120 Chapter 3 AquaChem Menu Commands 3 5 7 Representative On Off This option defines the Representative samples flag for the selected sample s A representative sample is indicated by the presence of a check mark in the Active Samples window as shown below se Sample List 28 Active Samples SA ES E lolx Stations Samples Filter Selection 7 Mo CaNa S
401. tative in the Samples List will be displayed Most recent sample per station one sample with the latest date will be displayed for each station Oldest sample per station one sample with the earliest date will be displayed for each station Smallest value presents an option to choose a parameter based on the value of which one sample with the smallest value will be displayed Highest value presents an option to choose a parameter based on the value of which one sample with the largest value will be displayed Closest to average presents an option to choose a parameter based on the value of which one sample with the value closest to the station mean will be displayed Preview frame This frame is available only for Pie Radial and Stiff Diagrams It presents a generalized view of the chosen plot and the Edit button Clicking on this button will move you to the third tab which depending on the plot type you chose will be one of the described below Plot Details 229 226 Pie Chart tab This symbol type will display a Pie chart of the selected parameters at each sample location Map Plot Options Er a Fill Style Fill Color MA El Fill Pattern El Units megl Symbol Size i cm Axis Symbols Pie Chart aja x Inside Circle Proportional to Maximum Value Set Default Apply OF Cancel Parameters list Click the 5 button to add parameters to the pie chart and the x to delete the
402. te and the amount of mols will be calculated Aquifer Properties Conversion Calcite Dolomite 184 4014 There are three tabs associated with the Simulation tab which are shown and described below General The General tab contains a summary of the steps defined for the current simulation PHREEQC Window Layout 377 Reaction Temperature This tab provides options to specify the reaction temperature or step wise changes in the reaction temperature The Reaction Temperature options can be seen in the dialogue shown below Reaction Temperature f Constant i Linear Change from 25 to fico in fio Steps List of Steps El The Reaction Temperature tab provides options for specifying the desired temperature settings during a modeled reaction Normally the temperature of the selected sample stays Constant default setting during a reaction and it will use the solution temperature as entered in the Solutions option selected from Navigator tree However PHREEQC provides you the options to change the temperature linearly Linear change from to in Steps from a starting temperature to an ending temperature in a specified number of steps or in steps during the course of a simulation The List of Steps option allows you to specify the exact temperature at specific steps during the reaction and the temperatures will be applied in the order they are listed Output The Output tab allows you to access the various output de
403. te button will duplicate the currently selected template The duplicate template will be named Copy of TemplateName and the duplicate template will have the same layout and characteristics as the originally selected template If it is your first time creating or customizing a Print Template it may be easier to modify a duplicate copy of an existing template than to start from the beginning Please note that each Template must have a unique name NOTE Although you have the option of modifying the default template designs it is strongly advised that you either duplicate the selected template or create a new blank template This avoids damaging or losing the original template designs and ensures you will always have a standard set of default Print Templates When you press the Page Setup button the following Page Setup dialogue will appear Paper Size Source Auto Select E Orientation Margins inches Portrait Left 0 394 Right 0 394 C Landscape Top 0 394 Bottom 0 315 Cancel Printer In this dialogue in the upper Paper section you can define paper Size and Source In the lower Orientation section you can define paper orientation and page Margins for the template The page margins will correspond to the location of the page border The page dimensions inside the margins will be used to automatically locate and size the selected plots You can also access your stan
404. te description of the problem including a summary of key strokes and program event or a screen capture showing the error message where applicable e Product name and version number e Product serial number e Computer make and model number e Operating system and version number e Total free RAM 111 e Number of free bytes on your hard disk e Software installation directory e Directory location for your current project files You may send us your questions via e mail fax or call one of our technical support specialists Please allow up to two business days for a response Technical support 1s available 8 00 am to 5 00 pm EST Monday to Friday excluding Canadian holidays Phone 1 519 746 1798 Fax 1 519 885 5262 E mail sws supportO slb com Training and Consulting Services Schlumberger Water Services offers numerous high quality training courses globally Our courses are designed to provide a rapid introduction to essential knowledge and skills and create a basis for further professional development and real world practice Open enrollment courses are offered worldwide each year For the current schedule of courses visit www swstechnology com training or e mail us at sws training slb com Schlumberger Water Services also offers expert consulting and peer reviewing services for data management groundwater modeling aqueous geochemical analysis and pumping test analysis For further information please contact sws ser
405. ted for printing Chapter 3 AquaChem Menu Commands AquaChem allows you to specify multiple labels at any location on the page These labels generally contain static project information such as Client Project number and Date The Labels tab allows you to create position aoe and customize the Labels on the template JUS Letter Portrait El At the top of this dialogue there are defaults for a Header and Footer for the template The Header al header position Left Center or Right can be woa A adjusted along with the font press the Al button Text Objects DESCRIPTION P xj to access the font options for the Header or Footer If you do not want a header or footer simply leave this field blank In the lines below you will see the list of labels To create a new label e Click button and a new Label will be created with the name new Text ma e Enter a unique name for the label Enter the appropriate page coordinates for the label X1 Y 1 refers to the page position for the bottom left corner of the label It is common to position the label to the left of the corresponding field If necessary use the preview window as a guide e Select an appropriate font for the label Click once in this field and you should see a button appear Press this button to access the font options for this label To modify an existing Label select the item from the combo box and make the desired changes to the
406. ted records as new samples option is enabled every record in the import file will create a new sample in the database Chapter 3 AquaChem Menu Commands regardless if an identical SamplelD exists or not Please note that this may lead to duplicate samples being created in your project database Example To import a data file into your AquaChem database please follow these steps Hint Before proceeding with the import option you should ensure that your source file containing your water analysis data is properly formatted For your convenience an Excel template is provided with AquaChem which includes some of the most common sample and station parameters This file is called Import_Template XLS and can be found in your AquaChem installation folder If you wish you may use this file for your data set Simply enter your data save the Excel file under a new name and proceed with the import options Or you may use the ImportData xls file as a guide this file is also included in your AquaChem installation folder Step 1 Data Source File File Menu Select File gt Import from the main menu Press the button beside the File field to locate the source file Browse to the appropriate folder to locate your source file then click Open Note If your source file is an Access Database mdb file you will be prompted to select the appropriate table or query that contains the source data Your filename should now appear in the Fi
407. tegory from the combo box in the upper a of the OK Cos dialogue Press the E button and a New Database Parameter dialogue will appear as shown on the right hand side In this dialogue type in the name of your new parameter This name will be used as the Internal Key Form Label and Description for the parameter Click OK and this will return you to the list of parameters Proceed to fill in the required Parameter Details for this parameter If you are adding a Measured Parameter then follow the steps below e Select the Measured Parameters category from the combo box in the upper left corner of the dialogue Press the button and you will see a Parameter List dialogue as shown on the right hand side Choose a parameter from the list of available parameters to add multiple parameters press the lt Ctrl gt key on your keyboard while you select multiple parameters from the source list You may use the Find option to run a query for a parameter name to see if it is available in the AquaChem chemical database Use the combo box above the parameters list to choose from the various measured parameter categories available in AquaChem Inorganic Organic VOC s etc Parameter List A x 2440 37 1 7440 38 2 T440 57 5 7440 4208 7440 39 3 7440 41 4 7440 69 9 7726 3506 7440 70 22 TFAO AAA m Select Close Chapter 3 AquaChem Menu Commands Press the Select button and the parameter s will be
408. temperature Temp2 Examples Conductivity Cond 25 Cond Temp1 1 0 0198 Templ 25 Cond Temp2 Cond 25 1 0 0198 Temp2 25 Redox potential pe gt Eh It requires you to enter an observation temperature pe Eh pe Eh F 2 303 R T Eh pe Eh pe 2 303 RT F where R 8 314 Gas constant F 96485 Faraday constant Reference C A J Appelo 1996 Geochemistry Groundwater and Pollution Balkema Roterdam p 246 Chapter 6 Tools Alkalinity calculations Convert between mg L HCO3 meq L Alkalinity where means French degrees Alkalinity g where means German degrees mg L CaCO3 Reference John D Hem Study and Interpretation of the Chemical Characteristics of Natural Water USGS Water supply paper 2254 p 158 Other conversions ppm mg L Requires you to enter a density mg L ppm Density mg L ppm Requires you to enter a density ppm mg L Density 6 1 7 Species Converter This tool allows you to convert any aqueous species into a different form Species Converter When you access this tool the Species Formula Weight g Mol Converter dialogue will appear as Mes da 7 Ji 290955 shown below Source Species si02 60 064 Target Species H2sio3 26 100 Conversion Factor f 300 fio mgl Sil 12 998 mgl H2503 e Select a Master Element Parameter in which you are interested common examples include nitrogen phosphorus silica etc e Type in a So
409. tents of the selected cell Cell contents must be assigned one cell at a time Below are the options available for each cell Type Click on the hd button and you may choose from the following cell types Text Enter the desired text for the cell Sample Description choose from a list of Sample Description parameters Station Description choose from a list of Station Description parameters Measured Modeled Value choose from a list of Measured or Modeled parameter values Ratio choose two parameters to show as a ratio Guideline Level1 displays the current guideline level 1 for the specified parameter Guideline Level2 displays the current guideline level 2 for the specified parameter Guideline Level3 displays the current guideline level 3 for the specified parameter Function Value choose from a list of available calculations Range Name select from a list of available Ranges Thermometers select from a list of Geothermometers Span next This option 1s useful for headings and titles where the text may not fit into one cell If the cell to the right of the selected cell is empty you may span several cells into one Simply enter a cell number in this field ex Span 2 cells Alignment Choose from Left Center or Right Justified The three fields described above are common to all data types listed Below all data types are listed along with the descriptions of the other fields that go with them Report Designer 311
410. teq dat In addition in the PHREEQC Executable field select the path and filename for the phreeqc exe file Finally specify the path and filename for the USGS PHREEQC Executable file which is used in the PHREEQC Advanced option If the default path and filename are incorrect you can browse the directory by clicking on the El button and select the filename By default all PHREEQC input and output files will be saved in your AquaChem installation folder default is C Program Files AquaChem Once you are finished click Save then Close You are now ready to run PHREEQC 7 1 2 The PHREEQC Thermodynamic Database Link One of the biggest advantages of the AquaChem PHREEQC interface is the direct link between the two databases of these programs The link allows you to use samples from the AquaChem database and read them into the PHREEQC input data file In order to let AquaChem know which database parameter matches which PHREEQC element some minor modifications have been made to each of the thermodynamic databases included with AquaChem The link between AquaChem and the thermodynamic databases 1s established by adding the AquaChem parameter name as a comment for each matching parameter in the Masterspecies section of the database file Each comment is preceded by a character to flag the AquaChem parameter descriptor For example the following lines are taken from the Masterspecies section of the phreeqc dat file m pee o pe pe
411. ter and using the or El buttons to change the position of the selected parameter NOTE The Stiff plot requires an equal number of cations and anions i e typically three cations and three anions Axis frame Set the Maximum concentration for the x axis in meq Set the number of Ticks for the x axis Use the Axes Labels and Show X Axis check boxes to show hide the respective features The font for the tick and axis labels can be changed by clicking the A button Plot frame Use the E button beside Title and Legend to customize their settings Fill Style frame Access the fill Pattern and the Color options by clicking the El button 4 5 20 Ternary Plot Ternary plot is used to determine the relationship between the concentrations of three different parameters in multiple samples An example of the Ternary plot and the corresponding Ternary Plot Options dialogue is shown in the figure below 244 Chapter 4 Plots Ternary Plot Options J A Ternary NA Ca Mg 1 Parameters Factor OE Plot Title al lt Ez e Legend E J Tick Labels Symbols El W Show Grid Set Default Apply DF Cancel Like the Piper and Durov plots the Ternary plot displays relative concentrations of each parameter with respect to the sum of the concentrations of each parameter Each vertex of the Ternary plot represents a relative concentration of 100 for the parameter at the respective vertex while the base represents a relative concen
412. terType string e g Ca Mg HCOs3 The threshold for determining if an ion is major is normally 10 however in some countries 12 5 is more common the higher the threshold the smaller number of parameters that may exceed this threshold is Usually only major ions Na Ca Mg HCO3 Cl SO4 will have a concentration that allows them to exceed the defined threshold If you want to make sure that other important elements such as potassium or nitrate appears in the water type expression then you can achieve this by lowering the threshold value The second short way of calculating the water type consists of simply listing the most frequent cation and the most frequent anion which results in one of the following combinations for most natural waters Ca HCO3 Ca Cl Ca SO4 Na Cl Na SO4 Na HCO3 The Redox Water Type option allows you to determine the water type based on the redox category of the sample There are four redox categories shown in the table below FA strongly oxidized strongly oxidized contains contains oxygen nitrate and sulfate but no iron nitrate contains oxygen nitrate and sulfate but no iron sulfate but no iron a weakly oxidized contains nitrate and sulfate but no oxygen or iron The AquaChem Database 171 CO iee reduced contains ao and iron but no oxygen or nitrate strongly reduced contains iron and may contain hydrogen sulfide or methane contains no oxygen or nitrate sul fate reduc
413. th of the original volume Option 6 PHREEQC Basic AquaChem also allows you to do basic modeling with the PHREEQC interface included with AquaChem To do so you must use the PHREEQC Basic option This option allows you to create input files and run simulations which include basic forward modeling such as mixing samples adding minerals or chemicals to a solution etc PHREEQC input files may contain samples from your AquaChem database or a Pure Water solutions Before creating a PHREEQC Input file it is recommended that you have some basic knowledge about PHREEQC For more details please refer to the PHREEQC User s manual which is included with your AquaChem installation Chapter 6 Tools Option 7 PHREEOC Advanced For a more advanced simulation AquaChem provides links to the two versions of PHREEQC which are distributed by the USGS PHREEQC I and PHREEQC for Windows These versions offer the full features of PHREEQC including transport inverse modeling and kinetics In order to do advanced modeling and exploit all the features of PHREEQC it is encouraged that you use one of these versions of PHREEQC You may link either one of the mentioned programs to AquaChem in the File gt Preferences and launch this program through the Tools gt Modeling gt PHREEQC Advanced menu option When this program is launched an input file will be created automatically and will contain any selected sample s from your AquaChem active sa
414. the number of samples that have a value for the parameter that this bar represents The parameter name is listed on the right side of each detection summary bar The X axis lists cumulative percent values from 0 to 100 You can calculate the number of samples that exceed a particular standard or are non detects by multiplying the percent length of the particular colored segment by the number of samples used to produce a particular detection summary bar NOTE Parameter values that contain lt symbol will be included in below MDL category Axis frame Click the El button beside the X axis Format and Y axis Format to load their respective options dialogues Parameters frame Use this frame to select the parameters for which you wish to produce the detection summaries Use the E button to add parameters select from the presented list the x button to delete parameters and Bl and al buttons to change the order in which they appear on the plot Plot frame Click the El button beside Title and Legend to access their respective dialogues The Legend feature must be activated checked before the options dialogue can be loaded Use the check box beside Show Grid to show hide the gridlines Use the check box beside Show number of samples to show hide the number of samples displayed to the left of the detection summary plot Fill colors frame Use this frame to customize the display colors for detection summary pl
415. the quality of the calculated temperature if you have in situ temperature measurements You should collect all analyses from the literature for which in situ temperatures have been measured Also note the aquifer lithology of the samples When you start a geothermal study search for references to samples which compare closely Chapter 4 Plots Plot Details with the aquifer of the water you are studying and check which geothermometer gives the most reliable estimates This thermometer is likely to give the most reliable results for the water you are studying Geothermometer plots can be used to e Check the applicability of a thermometer on a set of samples e Search for the geothermometer for which you observe the best fit e Develop new chemical thermometers for parameters or parameter ratios which show linear behavior in this plot For a list of the available Geothermometers please see the Thermometers options in the File gt Database dialogue The Geothermometer plots display most commonly used geothermometers An example of a Geothermometer plot and the corresponding Geothermometer Plot Options dialogue is shown in the figure below Geothermometer Plot Options Axis Maxie format ES oe ER Linez E Legend E e Show Grid Symbols ES Labels ES Y axis format Thermometer List Wa LI CL 10 Wa LI CL 10 4 450 3 455 A476 1 50 3452 TM 000 kh The following section describes some of the features and option
416. there are five of the more common tests are built into AquaChem The workflow for performing batch normality tests is similar to that of performing trend analysis test Chapter 5 Reports Stations Y Parameters Start by specifying the stations and which parameters to include in the test for normality This process is described on Stations amp Parameters on page 282 Exploring the Data Before you run the actual test for normality with potentially hundreds of stations and parameters you should first explore the dataset and check whether there are stations or parameters which should be excluded from the analysis due to insufficient data Use the Show combo box to display various information in the adjacent display area about the selected station and parameter al Trend Test Stations amp Parameters Options Results Defaut a fio 7 Points Min i y O Max Min MDL Max MDL Max time gap days Max flat length points Time series plot Station summary Parameter summar Save Delete Duplicate New Plot Run Close The show combo box provides the following options Raw Data Shows all data points including analysis marked as outliers Note that outliers will not appear in other previews e g 1n plots Statistics Provides a short summary of statistics including the arithmetic mean standard deviation etc Trend Test Summarizes the normality test results for the current combination of para
417. tings that affect the appearance of the Radial plot with the exception of the plot title If just one sample is highlighted and selected in this dialogue then the plot options changes will only be applied to this plotted sample Parameters frame Plot Details The Parameters list contains the parameters that will be plotted on the Radial plot A Radial plot requires a minimum of three parameters Existing parameters can be changed by selecting the parameter and then typing in the name of the new parameter in the same field New parameters can be added to the list by clicking the button and selecting a parameter from the available list The new parameter will then be added 237 to the bottom of the list Parameters can be removed from the list by selecting the parameter and clicking the x button The order of the parameters in the list can be modified by selecting the parameter and using the al or El buttons to move the position of the selected parameter Use the Units combo box to choose the appropriate units Axes frame Checking the Axes labels box will display the respective parameter labels at the outer ends of each axis Click the E button beside Format to set the axes ticks options Filling options frame Click the E button beside Title to create a title for the plot Whereas many of the options are modified in all plots when applied the title will be created unique for the active plot unless you have several plo
418. tion Microsoft SAL Server ODBC Driver Version 03 85 1117 Data Source Mame HGA Database Data Source Description Server WH AR F801 EEF YC WHI Database WHI Language Default Translate Character Data Yes Log Long Running GQuenes Mo Log Driver Statistics No Use Integrated Security Yes Use Regional Settings Ma Prepared Statements Option Drop temporary procedures on disconnect Use Failover Server Mo Use ANSI Quoted Identifiers es Use ANSI Null Paddings and W armings Yes Data Encryption No ok Canos If successful click Ok to finish If the test failed review the ODBC settings to ensure that they are correctly defined Appendix A Appendix C Trend Analysis Tests Linear Regression The linear regression simply calculates a regression line on the time value plot A positive slope of the regression line indicates a trend towards increasing values a negative slope a trend to decreasing values However the result of this test should only be used qualitatively and should be confirmed by more sophisticated tests such as Sen s and Mann Kendall The calculated line is drawn on the time series plot Sen s Test Sen 1968 developed a simple nonparametric estimator of trend which 1s particularly useful for groundwater monitoring applications The method is robust to outliers missing data and non detects To compute the Sen s trend estimator the individual slopes for any succeeding points a
419. tions of Na 384 Chapter 7 GeoChemical Modeling with PHREEQC When seawater intrudes in a coastal fresh water aquifer an exchange of cations takes place 2Na Ca X2 gt 2Na X Ca2 where X indicates the soil exchanger Sodium is taken up by the exchanger and Ca is then released The composition of the solution and the exchanger is modified by this reaction A sample of the Exchange Assemblage options dialogue is seen below simulation Exchange Assemblage Step iv Solutions Description Exchanger Equilibrium Phases Number i la Ha Exchange Assembla Na x During a reaction this Exchange assemblage will equilibrate with solution Exchange assemblage ts defined to be in equilibrar with solution Save Solution az PHREEQC lets you define the initial composition of an Exchange Assemblage in two ways 1 Explicitly by selecting the composition of the Exchange Assemblage This approach is chosen 1f the mineralogy and the exchange sites for these minerals are well known 2 Implicitly by specifying that the Exchange Assemblage is in equilibrium with a solution of a fixed composition This approach is chosen 1f the type of water in the aquifer is known E g to model an aquifer in contact with seawater make sure that your model contains a seawater sample and specify this sample within the Exchange assemblage is defined to e in equilibrium with solution option Creating PHREEQC Input Files 38
420. titled automatically with the fields specified in the Preferences dialogue To change the plot title after the plot has been created simply type in a new plot title in the Plot Title field and press OK 4 1 2 Symbols Dialogue The options in the Symbols dialogue allow you to edit the symbol appearance settings Edit J Show Symbols cial Display selected samples only Show precision Labels Connecting lines Scaled Symbol Size Proportional to El Units Scaled from 2 2 Points Lower Limit Upper Limit a bo MESE E EEE Show frame In this frame you find the following options 188 Chapter 4 Plots e Show Symbol show hide symbols using this check box e Display selected samples only display only the samples selected from the Samples List using this check box need to pre select the samples e Show precision show hide precision bars using this check box Precision value must be entered for this particular parameter in the Sample Details window e Connecting lines show hide connecting lines using this check box Edit frame Symbols Click the E button to open the Define Symbol or Line dialogue In this dialogue you can define the names and status of the symbol groups the shape and color of the symbols and the line type and color of lines that appear in the plots refer to the Define Symbol or Line section in Chapter 3 for a description of the symbol groups settings Labels Click the El button to o
421. to 10 new reports for your own project needs The report may include any combination of database parameters and function calculation results Once a new report has been created it can be selected from the Reports menu below the Isotopes report 5 11 1 General Features When you select Report Designer from the Reports menu the following dialogue will appear The Report Designer dialogue is separated into three tabs Reports Edit and Preview Reports Report Designer E xi Reports Edit Preview l Sample Summary Thermometer leotopez aa Sample Summary Description i Summary Template Jus Letter Portrait Number of Rows 47 Number of Columns 5 Default Font rial 12 A Provides a list of the reports available in the current database template and general information on each report Description Selected Printing template report size and selected font Edit Provides options for designing the report layout 306 Chapter 5 Reports Preview This tab provides you with a preview of the selected report You will also find the following buttons in the Report Designer dialogue El El xl The up arrow button allows you to change the order of the selected reports upwards as they appear in the Reports menu in the main menu The down arrow button allows you to change the order of the selected reports downwards as they appear in the Reports menu in the main menu
422. to the following dialogues Parameters Title Symbols Label Axis and Legend not all dialogue options are present on the Piper plot options dialogue For more information see Chapter 4 xi Cations Anions Parameter Label Factor Parameter Label Factor Na jua oft fHco3co3 ficos fi cc M O N Ma Mo fi 504 sos i Plot Title E V Legend El Symbols El Labels El M Labeled Ticks aj Axis Titles a V Show Grid Set Default Apply OK Cancel 34 Chapter 2 Getting Started The main Plot Options dialogue contains information on the parameters series used in the plot and provides the link buttons to access various dialogues described below which are used to customize the plot e Title Dialogue contains options for Plot Title font size Position and Alignment e Symbols Dialogue contains options for symbols used in the plot Visibility Scaled Symbol Size options etc e Legend Dialogue contains options for displaying a Plot Legend Legend Title and display features e Labels Dialogue contains options for data point labeling and positioning e Axis Dialogue contains options to customize the axes e Line Dialogue contains options to add and customize lines on the plot 2 2 2 Printing Plots Once you have prepared the desired plot s you are ready to print File from the main menu and select Print or click the Print icon 3 in the tool bar You should then see a P
423. to this plotted sample Parameters frame Parameters list The Parameters list contains the parameters that will be plotted on the Pie chart Existing parameters can be changed by selecting the parameter and then typing in the name of the new parameter in the same field New parameters can be added to the list by clicking the button and selecting a parameter from the available list The new parameter will then be added to the bottom of the list Parameters can be removed from the list by selecting the parameter and clicking the x button The order of the parameters in the list can be adjusted using the fal and El buttons Fill Style frame The Fill Style allows you to edit the appearance of each pie slice in the plot Select a parameter from the Parameters list then select the Pattern and the Color you wish to assign to that slice of the pie chart Repeat for the other parameters in the list Unit frame Allows you to set display unit The typical unit is meq l which places cations in the upper part of the plot and anions in the lower part or vice versa and permits a visual control of the electroneutrality Inside Circle frame The Inside Circle is used to represent the concentration of a single parameter or combination of parameters that is not included in the Pie chart parameters You can specify any chemical or physical parameter that reveals the most comprehensive information about the sample For example you may want to dis
424. tration of 0 for the parameter plotted at the opposite vertex Parameters frame The parameters can be modified by typing the Internal name of the parameters in the appropriate fields or pressing the El button and selecting another parameter from the dialogue that appears You may also multiply the parameter concentrations by a factor 1f you need to compare elements which are systematically very different in concentration e g comparing a trace element together with major ions You may also enter parameter operators and functions e g Na K or Na C to do this simply enter Na K in the parameter field and press Apply However multiple parameters e g Na Cl are not accepted The Unit combo box will allow you to select the appropriate units where applicable Plot frame Click the El button beside Title Legend Symbol and Labels to customize their respective settings Use the Show Grid check box to show hide the plot gridlines 4 5 21 Time Series Statistics Summary Time Series Statistics Summary plot is used to display a statistical summary over a specified time period as a bar chart The options for the time period over which the data 245 246 is to be aggregated include month or year The following summary values per period can be displayed as Min Max any Quantile and Standard Deviation AA zij Time Bar 1 10 x Parameter pH y r Statistics Time Bar Series zall
425. tration time pairs Degradation rate of a contaminant is usually given as a half life which is the time required for the substance to be reduced to half of the initial mass This tool can be applied only to organic chemical parameters in your database The formula for the rate of decay 1s as follows CoC e Where t time Co initial concentration C concentration after time t When you access this tool the following Decay Calculator dialogue will appear The components of this dialogue are described below Decay Calculator Sample 1 M w 1 92 Ca CO3 504 0191932 Pia EN Parameter Euston o Half Life o Time Unit hours Concentration Urit H Problem Type Timetoreach a specified concentaion 7 EC Cit 0 fo Els fa 201 pa hours Sample At the top of this dialogue under the Sample field click on El button and then double click in Pick a sample list to select a sample for which you would like to run a Calculators and Converters 325 degradation analysis Selecting a sample from the sample list copies the concentration value for the current parameter to the initial concentration field C t 0 Parameter In the Parameter field click on the button and select the organic parameter you would like to analyze please ensure that your sample contains a value for this organic parameter Note that the parameter list contains all database parameters which have a corresponding record in the Degr
426. ts begin uniformly decreasing the proportion of Solution 1 in the mixture solution while maintaining a total proportion value of 1 0 The final mixture solution has n parts of Solution 1 and 1 0 n parts of Solution 2 The figure below shows the Sample Mixing Report and the results of mixing two solutions ig Sample Mixing Report E ioj x Solution 1 Owed 7 15 1992 Solution 2 ON 62547993 Percentage of solution 1 in target solution 10 50 Solution 1 1 0 0 10 0 20 0 30 0 40 0 50 solution 2 0 0 0 90 0 80 0 70 0 60 0 50 1500 0 1230 0 1260 0 1290 0 1320 0 1350 0 E5 3 65 Ja 2 99 5 6 0 20 17 6 20 3 20 0 19 7 19 4 13 1 J330 324 9 325 0 326 7 J276 328 5 239 1259 1218 11 77 11 36 1035 1415 14375 143 5 14325 1430 14275 20 Fal a84 741 7518 7585 a a aj al The concentrations of each parameter in the first column are the concentrations for Solution 1 The concentrations of each parameter in the second column are the concentrations for a mixture of 0 1 parts Solution 1 with 0 9 parts Solution 2 The concentrations of each parameter in the third column are the concentrations for a mixture of 0 2 parts Solution 1 with 0 8 parts Solution 2 and so forth for the remaining columns Optimize Mode In addition to simple mixing of two samples AquaChem also allows you to determine the optimal mixing ratio of the two selected samples that most closely matches a target sample from the database When you select the Optimize mode yo
427. ts is odd X X n 1 2 if number of points 1s even X n 2 T X dn 2 X CI confidence interval The confidence interval gives an estimated range of values which is likely to include the sample mean The estimated range 1s calculated from a given set of sample data Confidence intervals are usually calculated so that this percentage 1s 95 but AquaChem can produce 90 99 99 9 or any other confidence intervals for the mean The confidence range 1s calculated as the upper minus the lower confidence interval S EE S G ES li an e G B lian DEV_COEF Deviation Coefficient Coefficient of Variance calculated using the formula below CV 100 SKEW skewness skewness 1s calculated according to the following formula skew E gt 7 3 n 1 n 2 S KURT kurtosis kurtosis is calculated according to the following formula 275 276 kurt Y x x 3 n s N number of samples number of samples that have a measured value for the selected parameter N_ND number of non detects number of samples that list the value for the selected parameter as a non detect PERC_ND percent of non detects number of non detects divided by the total number of samples and multiplied by one hundred VAR Variance average square distance from points to sample mean a st y y n l iz QUANT_PAR parametric quantile For the parametric quantile calcul
428. ts selected Use the Grid Circles check box to show hide the circular grid of the plot Use the El button beside Color and Pattern to set these respective features 4 5 16 Scatter Plot X Y Scatter plots are the most simple and popular approach to interpreting hydrochemical data Scatter plot shows effects such as correlation of parameters or clustering of samples in a very intuitive manner An example of the Scatter plot and the corresponding Scatter Plot Options dialogue is shown in the figure below 238 Chapter 4 Plots Scatter Plot Options Axis Y Axis Parameters na El a Ej Unit mgt y mal y Format El al Plot Title By Symbols Lines eg Y Legend a Labels Ej M Show Grid X Axis and Y Axis frames Apply OK Cancel Parameters Click the E button beside Parameter field to select the parameter to plot on the respective axis Unless the chosen parameter is unitless the Unit field will be enabled Use this combo box to select the appropriate units for the chosen parameter Once you have defined the parameter options click on the El button beside Format to set the axis options Plot frame Click the El button beside Title Legend Symbol Label and Lines to customize their respective settings The Scatter plot is one of several plots in AquaChem for which you can add custom trend lines To do so click on the E button besides Lines Use the dialogu
429. ttons at the BOTTOM of the report window Printing the report will produce a printout of this sample ONLY Clicking the Close button closes the report This report will be edited in Report Designer NOTE When you save user defined reports the report template information will not be saved only the report contents are saved to a file 5 9 Thermometers This report lists the geochemical thermometers and their estimated temperatures which are calculated using the formulas defined in the Thermometers tab of the Database This report may be edited in Report Designer 5 10 Isotopes This report lists the concentrations of isotopes 180 and 7H as well as infiltration temperature and height for 180 which are calculated according to formulas specified in Calculations tab of the Database This report may be edited in Report Designer 5 11 Report Designer Thermometers As mentioned earlier in this chapter AquaChem allows you to create two types of reports e The pre defined hardwired reports and e The user defined reports The hardwired reports cannot be modified nor can their layout be changed These reports include Compare Sample Mix Samples Water Quality Standards Reliability Check Compare Duplicates Rock Source Deduction Summary Statistics and Correlation Matrix 305 The user defined reports ex Sample Summary can be modified using the Report Designer Using the Report Designer you may design and customize up
430. u Commands Parameter Details Cond Electrical Conductivity uS om eta 0 250 100 1000 250 750 750 2250 2250 10000 The Range information should appear in the lower section of this dialogue Once you are finished in this dialogue press Save to save the changes and Close to return to the main menu 3 11 8 Thermometers The next tab in the Database options dialogue is the Thermometers tab as shown below The AquaChem Database Thermometer enabled Short Name 510202 5102 QZ 5102 QZ SL 5102 CAIA 5102 CRIB CHALCEDONY AM SILICA KMG G1683 MG LI 489 MALI KASS MALI CL lt 10 MALI CL 10 MAK FOUR FS MAE TRATE MAK FUP YY MAK FOURS MA K CA HA K O4 MG SO4 H20 LOGS SO4 H20 KUS Ne A ES fe f Label ar OO Reference Fournier 1977 Range 280 Type so y rece LIO PRE 515 log siD2 JO OR RE RE REA E E El E El E EA EE 167 168 The Thermometers options allow you to modify existing Geothermometers or to create new ones Geothermometers are used to estimate the original subsurface reservoir temperature of ascending groundwater which underwent conductive cooling during 1ts ascent They reflect the temperature dependence of most rock water reactions The reactants which remain dissolved during the journey to the surface are ideally proportional to their original aquifer temperatures For example SO Quartz or Chalcedony dissolution or Na K for albitisation The original re
431. u will need to click the Run button to launch the PHREEQC simulation manually When changing the element used to calculate the ion balance the simulation is launched automatically Export to PHT3D import ready data k x General Solution Aquifer Preview Charge Balance Ca M Format Initial concentrations bd M Spec Conc014 Conc003 125 mg L Conc008 22 mg L Conc013 80 mg L Conc007 1 5 mg L 0 96 mg L Conc005 mg L Conc006 mg L 0 6 mg L ug L 4 mg L Use the format combo box to specify the appropriate format for the generated input file You can choose from initial concentration or recharge concentration For more information on recharge concentration format see Preview Tab on page 369 Aquifer tab Modeling The Aquifer tab allows you to define the mineral composition of the aquifer Note that PHT3D uses concentrations per liter of bulk aquifer material rather than per liter of porewater used by PHREEQC First define the bulk density by entering the value in the Bulk Density text field This value can be calculated based on the porosity and the density of grains Most rock 365 366 forming minerals have a density of 2 6 2 75 g cc Porosity can vary more widely from a few percent up to 60 for clays Click the button to access the AquaChem bulk density calculator shown below Aquifer Properties Conversion ES G
432. u will see the following options in the lower half of the Report options dialogue Optimize Calculate the mixing proportions of solutions 1 and 2 that matches best the sample below 24 OW 4 54 Ca 504 02341994 Oat Set Default Mix Samples 263 This mixing mode requires you to select a sample that you would like to match AquaChem will mix the two initial samples in 2 increments until the Euclidean distance between the calculated mixture and specified resulting sample is minimized The Optimize mode can be used in a situation where you have three samples ex groundwater seawater and freshwater and you suspect that the groundwater is a mixture of the freshwater and the seawater The Optimize mode can be used to estimate the percentage of freshwater and the percentage of seawater required to obtain the groundwater composition of selected parameters To generate a report with Optimize mode select a sample from your database and click OK 5 4 Water Quality Standards 264 The Water Quality Standards report provides a list of all parameters which exceed at least one of the established Guideline Tolerance levels for the selected sample If your sample contains no exceedences then this Report will be blank When you select this report a Water Quality window similar to the one below will appear la Water Quality OW 2 94 Sample O W 2 641 21994 Parameter Unit Value MCL GCL GCL2 HA mar 245 200 F mar 2
433. um axis value is always zero The Symbol Size field contains the setting for the size of the Stiff diagrams plotted at each sample location The Fill Style Fill Color and Fill Pattern for each parameter can be modified by clicking on the target parameter then choosing a new Color or the Pattern by clicking on E button beside Fill Color and Fill Pattern fields Once you have configured all options to your satisfaction click OK to generate the plot You can always access the options dialogue by right clicking on the plot 4 5 10 Meteoric Water Line MWL Plot The Meteoric Water Line plot is the standard way to portray measurements of stable isotopes from water 180 and H It consists of a scatter plot showing 180 on the X axis and H on the y axis The meteoric water line is defined by the following equation H 8 2x 10 10 8 Most precipitations and groundwaters fall closely on this line In cases where the measurements are shifted from this line the type of shifting provides important information regarding the process leading to the observed shift e g rock water interaction evaporation mixing with seawater etc Plot Details 229 SN MWL Plot 2 ES MAL Plot Meteoric Water Line Options Parameters Unit Format Plat Title El Symbols ES Legend EN Labels E e Show Grid Meteoric Water Line X Axis and Y Axis frames The Parameters and Units are selected automatically for this plo
434. umerical values into a sample details field the field must be active which is indicated by a flashing cursor in the field Simply double click in the appropriate field to activate 1t and 1t will be ready to accept data from the clipboard 3 2 4 Replace The Replace command allows you to replace data for an individual parameter with a new value for all active samples in pwa 14c the database or to multiply all existing a PA mod values by a specified factor L alue for all active samples with a Simply choose the method you wish to apply and the parameter you wish to apply this change to from the combo box beside Parameter Then enter the value to replace or multiply by in the field beside the method combo box Once you are finished click Apply A warning message similar to the one shown below will appear EA The Parameter CH4 For all active Samples 2 Will be replaced with a value of 100 Do ou want Eo continues Choose Yes to proceed or No to cancel the operation The Multiply by method may be useful for correcting import errors E g the X coordinates can be multiplied by 1000 in order to convert the inadvertently imported km values into meters Note that this method can also be used to bulk edit analysis meta information such as Protocol or Method Detection Limit For example if you know that in all imported samples the detection limit of mercury is 1 ng and the method 245 1 Edit Menu 95 was used for analysis the r
435. upper limit The purpose of the lower limit is simply to set a value below which the symbol sizes do not change If you want to exclude symbols from the plot based on a specified criteria then you should create a query to filter out the undesirable samples 4 1 3 Legend dialogue Most plots have legend options as shown below Plot Legend Title Line 1 Legend A Line 2 Contents Frame W Symbol Names e Visible W Ignore Symbols not present in Plot e Shadow Scaled Symbol Sizes Color T Show Line Legend Font Al Apoly OF Cancel You can access these options either by clicking the El button beside Legend in the Plot Options dialogue or by right clicking on the plot legend itself Title frame The legend title can be entered in Line 1 and Line 2 optional and the font for the title can be edited by pressing the A button 190 Chapter 4 Plots Contents frame Symbol Names Show hide symbol names using this check box When the legend is visible the Symbol Names from the currently selected symbol group will be displayed on the plot Use the font button A below the options to edit the font of the symbol names as they appear in the legend Ignore symbols not present in plot When this option is active the plot will show only those symbols which are used in the current plot For example if 10 symbols are active but the current selection of samples only uses 2 of them AquaChem will ignore those sy
436. urce Species e Type in a Target Species e Enter a concentration of the source species in the lower left corner of the dialogue e The Conversion Factor is calculated based on the formula weights of the two species the Target species divided by the Source Species Calculators and Converters 333 e Press Calculate and the concentration for the target species will be calculated This tool is practical for expressing a measured amount of a parameter as different aqueous species when expressed in mg L For example you may receive your Silica results as mg L Si and your database requires mg L SiO or H gt 8103 For this you need to calculate the amount of SiO that holds the same amount of Silica as given in the lab analysis Nitrogen species such as nitrate and nitrite may are commonly expressed as N or as their actual formula NO3 or NO3 and constitute another good example where the above calculation may be useful The data entered in the Species Converter dialogue shown above depicts an example for converting Si species NOTE The Formula is case sensitive therefore ensure that you enter two letter elements such as Silicon as Si and not SI In addition only one level of brackets is taken into account i e a formula such as X Y2 3 3AC will not be calculated correctly 6 1 8 Unit Calculator 334 This tool performs basic unit conversions for length time volume density mass etc When you access this tool the Unit
437. values in manually in the parameter field To remove parameters from the list press the x button F Use selected Samples only When the Use Selected samples only option is Set Default ok Cancel enabled only the samples which are selected in the cau Eee ey active list will be used If this option is disabled then all samples in the active list will be used The Unit field beside every parameter contains a combo box listing the available concentration units for the correlation of the chemical parameters Units of mol l are often more suitable for correlating than mg L because it gives you an idea as to which minerals have been dissolved 279 280 Once you have specified the required options press OK and the report will be generated as shown in the figure below ia corrciston o Total Humber of Samples 30 Correlation coefficient pH pH 1 0 Cl mgl Na mg l p axis intersection pH pH 0 0 Cl mgl Na mg l Slope of regression line pH pH 1 0 CI mgl Na mgl Cl 0 112 1 0 Number of datapoints for regression pH pH 30 Cl mgl Na mg l Cl a0 a0 Spearman s Rank Correlation Coefficient pH pH 1 0 Cl mgl Na mgl Cl 4 4E 2 1 0 Print Save Close The Correlation Matrix report generates a correlation matrix for a specified number of sample parameters that are common to all samples A linear regression routine calculates the regression coefficient r and the slope and interce
438. vel Maximum Contaminant Level Goal lt x In this dialogue you may view and or modify the Standard Name Reference and Year Approved It is useful to provide a URL to the original standard so that you can check from time to time whether there have been changes made to the standard The Levels frame lists the defined guideline levels and their corresponding colors You can add a new level by clicking the 5 button You can have an unlimited number of levels for the selected guideline However In most cases two levels will be adequate Tolerated level Guideline level Simply add the number of levels appropriate for the guideline You may then assign a name to each level Tolerated level Guideline level cleanup level etc You can call the first level MCL applicable in U S or you can name this MAC applicable in Canada Simply type in the new name in the appropriate field Similarly for Level 2 and Level 3 you may enter your own labels For your convenience three commonly used Water Quality Standards are included with AquaChem e World Health Organization WHO Guidelines for Drinking Water Quality 3rd Edition 2004 e U S Environmental Protection Agency US EPA National Primary Drinking Water Regulations EPA 816 F 02 013 July 2002 For your reference these guidelines are also available in spreadsheet view and included in your AquaChem installation folder In addition the following Water Quality St
439. ventually exceed its water quality standards e For compliance monitoring projects the success of groundwater cleanup and remediation works can be verified by testing if the contaminant shows a decreasing trend e Finally if a dataset is to be used in a test assumption of independent data trend analysis can be used in order to ensure that this data does not include any trend at all 281 When you select Reports gt Statistics gt Trend Analysis the following dialogue will appear Sabons amp Parameters Options Festal Detar Show Paa a N aj J0C 9 4 10 ODD 4 09 9 0 ODD 20C 0190 4 0 10 0 0 00 0 The Trend Test dialog consists of three tabs Stations amp Parameters Options and Results Each tab is described below Stations amp Parameters This tab allows you to specify which stations and parameters to include in the trend analysis Adding Stations To add one or more stations select the Jh button located beside the Show combo box al Trend Test Stations amp Parameters Options Results Default X 0 Stations OOO Show Raw data v ET i 282 Chapter 5 Reports The Stations dialog will appear on your screen The stations dialog lists all stations currently displayed in the Active Stations list Note If your database consists of many stations it may be desirable to perform a query see Find on page 96 such that only those stations required for the trend analysis are
440. vices O slb com Schlumberger Water Services Software We also develop and distribute a number of other useful software products for the groundwater professionals all designed to increase your efficiency and enhance your technical capability including e Visual MODFLOW Premium e Visual MODFLOW 3D Builder e Hydro GeoAnalyst e Aquifer Test Pro e AquaChem e GW Contour e UnSat Suite Plus Visual HELP Visual PEST ASP e Visual Groundwater Visual MODFLOW Premium Visual MODFLOW Premium is a three dimensional groundwater flow and contaminant transport modeling application that integrates MODFLOW 2000 SEAWAT MODPATH MT3DMS MT3D99 RT3D VMOD 3D Explorer WinPEST Stream Routing Package Zone Budget MGO SAMG and PHT3D Applications include well head capture zone delineation pumping well optimization aquifer storage and recovery groundwater remediation design simulating natural attenuation and saltwater intrusion Visual MODFLOW 3D Builder Visual MODFLOW 3D Builder is the new generation in dynamic conceptual model building Featuring a powerful multi format object data import tool and tested to work within the latest version of the Visual MODFLOW modeling environment Visual MODFLOW 3D Builder enables you to build impressive representations of your groundwater system within a single modeling environment This means you save hours when building your numerical model Hydro GeoAnalyst Hydro GeoAnalyst is an informati
441. w is the main AquaChem window which houses all other windows Main Menu Bar contains specific menus for graphs and dataset Depending upon the currently selected window each window has a distinct set of menu options A detailed description of each main menu options associated with various windows is provided in Chapter 3 AquaChem Menu Commands Main Toolbar contains specific tool buttons for different options A detailed description of each main toolbar item is provided in section 1 6 of this chapter AquaChem Toolbar Active Samples Stations Window will always appear when you open an AquaChem database and will remain on screen as long as the project database is open i e the Active Samples Stations window cannot be closed unless the project database is closed This window displays the list of samples and stations in the currently selected database Two further windows can be accessed through the Active Samples Stations tab to display and manipulate the dataset 8 Chapter 1 Introduction to AquaChem e Sample Details Window contains details for the selected sample e Station Details Window contains details for the selected station The following remaining Child windows are used to display and manipulate the data which can be accessed through the main menu commands e Table View available under View menu allows you to view and edit the data in the database as a table e Template Designer available under the File menu contains options
442. want to display the water quality standard in the table results Show standard line Select whether you want to display the water quality standard as a line on the time series diagrams Aggregated data symbol Results Once you have specified the Stations amp Parameters and have configured the input and out Options you can run the trend analysis To run the trend analysis click the Run button located along the bottom of the Trend Test dialog Depending on how many parameters and stations are include in the test this may take a few minutes to complete The results will display in the Results tab alo x Sintinns Parameters Oplices Fieras 1 648054 AAA 14 205 a E 10 oo Comecton la HD metic NO MDL F acter HD Fater 105 Hur Slalron Parameter Unt Sandan mn HOL Hon Delecte Uulheas MPLS Julal samples Valid samples Tears wilh Dala 17 H x H x E H 1 Hw Sample Depth 7 2 w T ti J Wiw 7 A Hw 1 E B Wiwi 2 Ml B Awl 9 Wiw 1 kiwi 11 Hw 12 H 13 What 1 1 15 RY 1B bi 17 bY 18 Rh 15 Wiw 20 Mi 21 Bhat 22 Wiwi 23 24 Bhat 25 Wiw 2 Hi 27 HW mb So O O O ODDO OO O OO O O i ODODO OO OO Oo O O O 2300206 O 2 CO an SOSA OGOGO OG GOGN G u G GOOG GGO DOCG 2 G GO o m m m ceooco ot oR BoM oso Foc oso ooFoooe 500 6000 GGG 5000 0305050053 50 6008 5030150 50050 5001505000550 GGG Gda GS D O O O O Ss ONS oe O De coo O O ODO HO Exp
443. ward Model Add Mix Add Reaction Remove 7 3 2 Equilibrium Phases Adding Equilibrium mineral phases is similar to adding reactions With the Add Reaction options described below you add a specified amount of a phase but with the Add Equilibrium Phase options the amount of mineral phase added is limited by a specified saturation index To specify an equilibration of your solution with Mineral Phases right click on the Steps options and select Add Initial Conditions from the pop up menu and then select Add Equilibrium Phases 382 Chapter 7 GeoChemical Modeling with PHREEQC Equilibrium Assemblage Each mineral phase assemblage is identified by a unique Phase assemblage Number and a Description You may enter multiple phases by specifying a phase number from to ex Number 1 to 2 The assemblage number is only important if you intend to use the input file later for transport modeling using PHREEQCI or PHREEQC for Windows e Select Equilibrium Phases1 and an Equilibrium Phases dialogue will appear as shown below simulation o Solutions Description lt Enter Equilibrium Phase Assemblage description Equilibrium Phases Number 1 to Calcite 0 Equilibrium Phases x Equillbrate Phase Assemblage with solution IF not specified first solution in simulation will be used Save Solution as For each mineral phase you choose you can specify the following properties SI This is the Satur
444. weight for the measured parameter For many measured parameters there 1s an option to calculate the formula weight Chapter 3 AquaChem Menu Commands Solubility Valence CAS Registry Number Unit Format Type select a measured parameter then you will see a Calculate FMW button appearing below this dialogue Press this button and AquaChem will automatically calculate the weight of the parameter provided the formula is entered and available in the database Set the solubility for the measured parameter Positive or negative charge 1f applicable For measured parameters 1f you know the CAS Chemical Abstracts Service Registry number you can enter it in this field Otherwise you may leave this field blank Allows you to select the units that will be applied for the selected parameter mg L meq L etc For all other parameters without a formula an editable list of units 1s displayed To access this list simply click in the field beside Unit and press the button to load the list of available units Note that when changing the unit for a parameter and the database already contains data existing values are not changed automatically This change has to be done manually using the Edit gt Replace option after saving the database configuration E g when changing the unit for copper from mg L to ug l all copper values have to be multiplied by a factor of 1000 Displays the format for a numerical parameter This field d
445. which you decide to ignore non detects For example if the value is set to 10 and the modern minimum MDL is 0 1 all non detects greater than lt 1 will be ignored 294 Chapter 5 Reports Min Points The minimum number of points required to run the outlier test If this threshold is not reached no test will be performed Confidence Confidence for all outlier tests Test for Parametric outlier test requires that the underlying data is normally Normality lt 50 distributed For each dataset a normality test is run and parametric points tests are only run if the data is normally distributed Chose the desired test for normality when the number of points is less than or equal to 50 Test for Parametric outlier test requires that the underlying data is normally Normality gt 50 distributed For each dataset a normality test is run and parametric points tests are only run if the data is normally distributed Chose the desired test for normality when the number of points is greater than 50 Confidence The confidence limit for the normality test Normality test Output The output options allow you to configure how the results of the outlier tests are displayed in the Result tab The output options are described briefly below Show Analyzed Rows When performing a batch calculation only display rows where the only data quality criteria have been matched This is useful for tests of a large number of stations and
446. ws printer or you may select another printer Close located at the bottom of the Reports window to close the window and return to the main AquaChem window This concludes the Getting Started chapter Creating Reports 45 46 Chapter 2 Getting Started AquaChem Menu Commands This chapter describes each of the items on the AquaChem menu bar Similar to the AquaChem Toolbar the menu is context sensitive and main menu items are available only when the active list window is the currently selected window In addition menu items will become grey and inactive if there are no available for the current mode In this chapter you will find information on e File Menu e Edit Menu e View Menu e Filter Menu e Stations Samples Menu e Plots Menu e Reports Menu e Tools Menu e Window Menu e Help Menu Following the menu items you will find a section on the AquaChem database which covers the database options that are available for your AquaChem project The following sections explain the menu commands in detail 3 1 File Menu 3 1 1 New File Menu The New option is only available when no other database is open In order to activate this option you must first close any database files which may be open The New command creates a new empty database based on a database template The template is an empty database that contains all necessary data tables parameters settings etc but does not contain sample or st
447. ws that contain a blank value for one of the above columns will not be included on import e When importing data from Access databases you will be prompted to select the desired Access table or query Click the Next button to proceed to the next step in the import process Matching Columns Specify a Series Name and a brief description of the time series data Please note that the Series Name will be used to identify the time series when plotting the data on a time series plot It is recommend that you create a new table for any distinct data type such as water levels participation pumping etc The next step involves mapping the fields in the source data to the required fields in the AquaChem database and assigning the appropriate data type to each field Import Time Series Data l Match Columns Seres Mame water Leves Description amsl 2009 Source Field USGS 004003311 Legend 72019 6 9 92 Date 45 72 Date Value Note To import Time Seres data a Seres Name must be specified and each Mapping type Date Value and Legend must be mapped to a row lt Previous ext gt Close Under the Match column select the appropriate destination field for each field in the source data You must specify a field for Value Date and Legend For example the date field in the source data should be matched with the Date field and the measurement field should be matched with Value field The Legend field should be assigned
448. x Aquachem will now create missing objects in the HGA database and replace station sample and result tables in you AquaChem Project with linked HGA tables It is recommended to backup your HGA database before continuing Do you want to proceed Yes No Before proceeding it is highly recommended that you back up your HGA database 5 Click the Yes button to continue 6 If the linking is successful the following message will show AquaChem xj P LI Tables have been successfully linked Please close and reopen project 7 Click the Ok button 8 Close the Link Tables dialog by clicking the Close button 9 From the main menu select File Close to close the current AquaChem project Chapter 3 AquaChem Menu Commands 10 From the main menu select File Open to reopen the AquaChem project Locate the project file in the Open Database dialog and then click Open 11 Upon reopening the project you may receive the following message aquachem51 a x This database contains tables which are linked to a HGA database Some AquaChem related support fields in the results table have not been initialized This may happen if data has been imported using the HGA data transfer system AquaChem must fix this problem before proceeding Before continuing AquaChem needs to initialize some fields in the HGA database Select the Ok button to continue 12 In some cases the following message may appear Parameter T
449. xed and typically contain only the most commonly used calculations However 1f you want to use some of the other calculations the Aquachem Function dialogue provides these options Decay Calculator This tool allows you to calculate the degradation of a species by a first order reaction dC a dt You may choose to calculate e Concentration after a specified amount of time e Time to reach a specified concentration e Estimate half life from given measurement concentration values AquaChem includes half lives for more than 300 species for physical phases including air soil groundwater and surface water These half lives are taken from the following reference Ph Howard et al 1991 Handbook of Environmental Degradation Rates Find Missing Major Ion This tool helps you to fill in data for missing cations or anions using the charge balance and existing measured values for other ions for the sample 128 Chapter 3 AquaChem Menu Commands Formula Weight Calculator This tool helps you to calculate the formula weight based on a user defined formula Volume Concentration Converter This converter is used for samples with measured organic chemicals It allows you to convert measured concentrations in ppm by volume ppmV to mg m3 at a specified temperature Special Conversions This tool provides conversions for non linear geochemical calculations E g Conductivity lt gt Resistivity pe lt gt Eh etc Species Converter Th
450. y limited zone and must be established using empirical data T 2H Average temperature of infiltration zone as a function of deuterium Coefficients are valid only for a very limited zone z 2H Average infiltration height as a function of deuterium Coefficients are valid only for a very limited zone Temperature Z Estimated Temperature for a given depth and geothermal gradient Temp gt H H20 I Enthalpy of liquid water as a function of temperature t This is a polynomial function The AquaChem Database 177 178 Temp enth water value a 1 a 2 t a 3 t4 2 a 4 F 123 a 5 t 44 a 6 15 a 7 t 1 a S t 2 a 9 logl0 t where a l 418 84 a 2 10 286 a 3 0 05092 a 4 0 00026309 a 5 0 00000069303 a 6 0 00000000074566 a 7 1209 8 a S 11 99 a 9 353 76 For more details please refer Fournier amp Potter 1972 Temp gt H H20 v Enthalpy of water vapor as a function of temperature This is a polynomial function Temp enth water vapor enthalpy a 1 a 2 t a 3 t 2 a 4 t 3 a 5 t 44 a 6 t 5 a 7 t 1 a S t 2 a 9 logl0 t where a l 2035 a 2 5 0499 a 3 0 057399 a 4 0 00030426 a 5 0 00000079095 a 6 0 00000000086968 a 7 1342 4 a S 13 298 Chapter 3 AquaChem Menu Commands a 9 396 29 For more details please refer Fournier Potter 1972 SiO2 gt H H20 1 Enthal
451. y will create a copy of the current database al Then all linked tables will be replaced by physical M5 Access tables This database can then be used without connection to the database server Click Yes to proceed Click the Yes button to proceed A save dialog will display prompting you to specify a name and location for the database Once specified click the Save button When the tables have been converted to MS Access database format the following message will be shown AguaChem 1 Tables D_AMALYSIS D_SAMPLE D_STATION M_GL_ITEM M_GL_LEVEL M_GUIDELINE M_PARAMETER have been successfully converted to Ms Access Format 3 1 9 Print The Print command will load the print options for the current AquaChem window or dialogue The print icon in the toolbar serves the same purpose The Print option is only available when one ot the following windows is active e Plots e Tables Spreadsheet View or e Reports Please refer to Chapter 4 Printing and Exporting Plots for more details 3 1 10 Template Designer Use the Template Designer to customize the pre defined printing templates shipped with the AquaChem demo database or to create new ones Template Designer Interface When you select Template Designer from the File menu the following window will appear 78 Chapter 3 AquaChem Menu Commands File Menu Template Designer Template Name Copy of new template z E Mennnenennannannass

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