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AquaChem v.4.0 User`s Manual - swstechnology.com archive

1. Filter Selection Ld ID SAMPLEID LOCATION GEOLOGY STATIONID WATERTYPE SYMBOL REP al 1 MW 1 92 Waterloo sandy til Mw CA NA 504 CL 1 M 2 MW 1 93 Waterloo sandy till Mw CA4 N4 S04 CL HCO3 1 Y 3 Mw 1 94 Waterloo sandy till MWw 1 C4 N4 S04 CL 1 Ww 4 Mw 1 95 Waterloo sandy til MWw 1 C4 N4 S04 CL HCO3 1 M 5 Mw 1 96 Waterloo sandy til MWw 1 C4 N4 S04 CL HCO3 1 6 MW 1 9 Waterloo sandy til CA NA 504 CL HCO3 1 Ww BCE waterloo sandy il Mw C4 N4 S04 CL HCO3 8 MW 3 92 Kitchener glacial outwash Miw 3 C4 S04 HCO 10 9 MW 3 93 Kitchener glacial outwash Miw 3 C HCO3 504 10 10 M Ww 3 94 Kitchener alacial outwash Mw 3 CA 504 HCO3 1 o 11 MW 3 95 Kitchener glacialoutwash Mw 3 C4 HCO3 S04 1 12 MwW 3 96 Kitchener glacial outwash M w 3 C HCO3 504 1 13 My 3 97 Kitchener glacial outwash Miw 3 C4 HC03 S04 1 14 MwW 3 98 Kitchener glacial outwash M w 3 C HCO3 504 1 15 OW 2 92 Elmira clay till OwW 2 NA CA CL 504 1 16 OW 2 93 Elmira clay till OW 2 NA CA CL 504 1 17 Ow 2 94 Elmira clay till Ow 2 NA CA CL 504 1 18 OW 2 95 Elmira clay till OwW 2 NA CA CL 504 1 19 OW 2 96 Elmira clay till Ow 2 NA CA CL 504 1 MME 21 OW 2 98 Elmira clay till OW 2 NA4 C4 CL SO4 1 93 22 OW 4 92 Cambridge sandy gravel OW 4 C4 S04 1 23 OW 4 93 Cambridge sandy gravel OW 4 C4 504 1 146 24 OW 4 94 Cambridge sandy grave
2. cubic meters m3 equals 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 Unit Conversion Options Unit Type Capacity and Volume Convert from Convert to cubic meters m3 Cubic yards Gallon UE Gallon US hectolitres litres cubic meters rm Cubic yards Gallon UK Gallon US hecholitres litres Type Unit Unit Factor Factor h 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 228 Chapter 6 Tools 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 2 LookUp Tables The Look Up Tables menu displays the available AquaChem tables containing useful hydrochemical informa
3. 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 red orange or yellow as defined in the Database Options Water Quality Standards 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 1s 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 You may print the table view by pressing the Print button at the bottom of the window or select Print from the main menu Select File gt Save from the main menu to save the table view the file may be saved as a Text file TXT or CSV To return to the main AquaChem window press Close 11 Default The Default command will load a default Table View with default parameter settings Contaminants The
4. Sample Description from the combo box beside cell Type SAMPLEID from the combo box beside Sample Parameter field OK ee Cell B4 lt Sample Description from the combo box beside cell Type Select SAMPLE_DATE from the combo box beside Sample Parameter field OK ee Cell B5 lt 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 Chapter 5 Reports Report Designer s Cell BY Measured Modeled Value from the combo box beside cell Type Ca from the combo box beside Parameter lt mg l from the Unit field OK se Cell B10 Measured Modeled Value from the combo box beside cell Type lt Mg from the combo box beside Parameter mg l from the Unit field OK e Cell B11 Measured Modeled Value from the combo box beside cell Type Na from the combo box beside Parameter mg 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 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 CI D10 SO4 D11 HCO3 On
5. Select 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 Opening Old Project Sets from Version 3 7 AquaChem version 4 0 is compatible with the previous version version 3 7 To open a project set from v 3 7 use the File gt Open command You will be prompted with an Open Database dialogue At the bottom of this dialogue simply change the file type to V3 7 Database hc3 Then browse to the folder which contains your database from 3 7 Press Open and the following window will appear Chapter 1 Introduction to AquaChem AquaChem 4 0 A A El TE will be converted to a MS Access file Demo 40 located in the same Folder i The selected Database Demo hc3 has an old Format Do ou 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 Note that in AquaChem v 3 7 there are cases where there are duplicate parameter names ex P was used for p value and Phosphorous Since the database structure in v 4 0 requires a unique name and identifier for each parameter a dataset with duplicate parameter names can cause problems As such the first time you open a project which contains duplicate param
6. Q3 the third upper quartile 75 percentile 25 of the data lie above this value e The maximum Max The central box represents the values from the lower to upper quartile ost to 75 percentile The middle line represents the median A vertical line extends from the minimum to the maximum values For more details on this plot please refer to the article Tukey J W 1977 Exploratory Data Analysis Addison Wesley Reading Massachusetts USA 1977 pp 39 43 4 5 2 Depth Profile Plot Details 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 xi Axes Title Symbols Legend Cond uS cm Axis Y Axis 1700 1780 1860 1940 2020 2100 Parameter Cond pa Depth Legend ger Minimum Auto Auto amp ALT 400 Maximum Auto Auto Labeled Ticks fauo Af Auto A 600 Minor Tick inor Ticks ho ho Format y y A 800 Title Cond uS cm A Depth m A Log Scale E A Units m 1200 Y Show Grid MV Show Lines Set Default Apply OK Cancel The Depth Profile plot is similar to a borehole log done in the field 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
7. 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 Creating PHREEQC Input Files 267 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 step e Reactions a new item Reaction1 will now appear in the Navigator tree Under the Reaction options in the Navigator tree e Select Reaction1 in the Navigator tree e Phase radio button under the Reaction options frame e Click 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 button will appear listing the available reactants e Select Calcite a default value of 1 0 will show for calcite Press lt Enter gt on your keyboard e type 0 1 in the Mols of reaction added field located below the grid e Select the field labeled Add reaction to solution e Type 1 in this field This reaction will be automatically added to the input file To verify this click the Input File tab at the bottom of the dialogue
8. y ML owe g o Sodium Alalh bazard St Low 2 Medium 3 High St ven high Salla ty hazard C1 Low C2 Medium C3 High Ca ve ny high 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 The Wilcox plot has the following sections 183 184 Conductivity us cm C1 Low 0 249 C2 Medium 250 749 C3 High 750 2249 C4 Very High 2250 5000 The SAR values are divided into the following categories S1 Low S2 Medium 3 High S4 Very High The locations of the SAR lines are determined by the following equations 1 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 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 easily saved using the Save button The following pre defined Report
9. 1209 8 a 8 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 4 103 a 5 t 4 4 a 6 t 54 a 7 EN 1 a 8 t 2 a 9 log10 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 a 9 396 29 Chapter 3 AquaChem Menu Commands For more details please refer Fournier amp Potter 1972 SiO2 gt H H20 1 Enthalpy 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 1 42 198 a 2 0 28831 a 3 0 00036686 a 4 0 0000003 1665 a 5 77 034 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 S1O2 where a l 3 5532 a 2 0 146 a 3 0 0004927 a 4 0 0000012305 a 5 0 0000000004942 1 For more details please refer Fournier amp Potter 1972 The calculated parameters are treated by AquaChem as regular database parameters with respect to plotting searches or statist
10. 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 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 in the File menu For a detailed description of this component please refer to Chapter 3 Template Designer 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 Printing and Exporting Plots 151 152 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 D AquaChem40 Demo agc Print Options z Eile Edit View Filter Samples Plots Reports Tools Window Help Al v A a x 4 8 Available Plots M Pie Sample Mw 1 96 2 M Pie Sample Miw 1 97 3 M Pie Sample Miw 1 98 4 Axis Legend Ani E Length tem 6 a el Drign tem m z 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 press the Print bu
11. Open Import Configuration sample as column sample az column The next step in the Import Options dialogue is to sample as row specify the Delimiter for the file The Delimiter options are available in the combo box and can be Tab Semicolon or Comma Choose the appropriate x delimiter for your file Once the correct delimiter is selected the data preview window in the lower section of this dialogue should show a correct preview of your file OF Close The import routine has an option to Check for existing Samples this will allow to add data to already existing samples in your database When this option 1s enabled checked AquaChem will check for existing SamplelDs in your project database and if an identical SampleID 1s found in the database the import data will be written to the corresponding sample If the import field includes data which is already in the database the data in the database 1s automatically overwritten This feature 1s useful 1f data for 49 50 the same dataset has been analyzed by different labs and must be imported from different source files If the Check for existing Samples option is unchecked every record in the import file will create a new sample in the database regardless if an identical SampleID exists or not Please note that this may lead to duplicate samples being created in your project database AquaChem also provides you the option to identify and match CAS Registry num
12. To enter data in the Sample Details SN Sample Details Sample MW 1 92 window simply double click in the Parameter e Station ID desired field and type in the A mes appropriate information Alternatively Sampling Date 8 15 1992 d t b t d t Date of Analysis ata Can be Imported into your Project E database using the Import featur e see Sample is representative for this site the File gt Import section for more Measured Calculated Modeled Description Station details Parameter Group AE i gt p Parameter Unit Value meq l a The Sample Details window is Ste a separated into two frames the top frame includes general details on the Flow m3 h pH Eh mi Total dissolved solids mgl 7 15 726 00 sample Sample Description El Conductivity uS em 1200 00 Temperature E 148 Parameters and the bottom frame Density Siena contains the Measured Calculated i a ali Modeled Description and Station al Dese tabs Data can be entered for the Station Description parameters at the top of this window and in the Measured and Description tabs in the bottom half of this window Under the Measured Parameters tab you will see the label Parameter Group with a corresponding combo box This allows you to select different groups of Measured Parameters and focus on just desired groups for example you may want to view just Anions or Cations Th
13. 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 The Solutions properties frame should appear as shown below Chapter 7 GeoChemical Modeling with PHREEQC Solution Description Sample taken from Wayne s River Humber ho to General Concentrations pH f Constant during reaction Determined by equilibration with phase Charge not recommended Redox f Constant during reaction Determined by equilibration with phase 7 Charge not recommended C Redox Couple Tempterature C fi 4 Density ger 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 the
14. 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 FS in Schoeller 2 Axes Title Symbols Leaend Axis Y Axis Parameters Minimum bon Maximum hooo Labeled Ticks A Minor Ticks hi Format y E fen Title Concentration ma A Title Parameters A Log Scale V Labeled Ticks A Y Grid a oa E E o faa q E Dm o E o O Ma cl HCO3 sol Parameters Set Default Apply OK Cancel The Parameters list defines the parameters that will be plotted on the X axis of the Schoeller plot 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 Ae or buttons to move the position of the selected parameter Paramet
15. 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 A ae for the Template designer tense Pat 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 Y 1 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 61 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 1f you want the lines to automatically adjust as the page margins change An example is shown below In 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
16. 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 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 Calculators and Converters 221 222 You may also use this tool 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 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 Problem Type In the next line you must specify the Problem Type for the degradation calculator The Decay calculator has two problem types available Type 1 Time to reach a specified concentration or Type 2 Concentration after a specified amount of time 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
17. gt Symbol Preview de Next you need to define the necessary symbol properties Symbol 6 Waterloo from the list Choose a symbol character from the list of available symbols in the lower half of the dialogue Simply click on the desired new symbol shape Choose a Color for the new symbol To access 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 is 12pt Apply button once you are finished Chapter 2 Getting Started 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 lel ES SA Sample List 28 Active Samples Stations Samples Filter Selection ID SAMPLEID LOCATION AMPLE_DATE STATIONIL WATERTYPE SYMBOL REP E A 92 o 87 E 04 CL 1 a M 8 MWw 3 92 9 MWw 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 Dw 4 93 24 Dw 4 94 25 Dw 4 95 26 Dw 4 96 27 OW 4 97 28 O w 4 98 Vwi at Kitchener Kitchener Kitchener Kitchener Kitchener Kitchener Kitchener Elmira Elmira Elmira Elmira Elmira Elmira Elmira Cambridg
18. 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 an Station List 4 Active Stations En Sample List 28 Active Samples 0 x Waterloo sandy till Kitchener glacial outwash Elmira clay till Cambridge sandy gravel ID SAMPLEID LOCATION GEOLOGY SAMPLE_DATE WATERTYPE SYMBOL REP 3 Waterloo 2 E Waterloo Esandy til 8 15 1992 CA NA 504 CL 4 Mw 193 Waterloo sandy till 6 1 1993 CA4 NA amp SO4 CL HCO3 N 5 Mw 1 94 Waterloo sandy til 6 15 1994 CA N4 SO4 CL 6 Mw 1 95 Waterloo sandy till 7 30 1995 CA NA S04 CL HCO3 7 MW 1 96 Waterloo sandy till 7 28 1996 CA NA S04 CL 8 Mw 1 97 Waterloo sandy till 6 15 1997 CA NA 504 CL HCO3 9 Mw 1 98 Waterloo sandy till 8 1 1998 CA NA SO4 CL HCO3 10 Miw 3 92 Kitchener glacial outwash 8 8 1992 CA 504 HCO3 11 MWw 3 93 Kitchener glacial outwash 6 8 1993 CA HCO3 504 12 MWw 3 94 Kitchener glacial outwash 6 15 1994 CA 504 HCO3 13 Mw 3 95 Kitchener glacial outwash 7 25 1995 CA HCO3 504 14 Mw 3 96 Kitchener glacial outwash 8 2 1996 CA HCO3 504 15 MW 3 97 Kitchener glacial outwash 6 6 1997 CA HCO3 504 17 OW 2 92 Elmira clay till 8 1 1992 NA CA CL 504 18 OW 2 93 Elmira clay till 6 5 1993 NA CA CL 504 19 OW 2 94 Elmira clay till 6 12 1994 NA CA CL 504 20 OW 2 95 Elmira clay till 7 21 1995 NA CA CL SO4 21 OW 2 96 El
19. 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 Standard is 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 For more details on these standards please see the website links below WHO http www who int water_sanitation_health dwq guidelines en CCME http www ccme ca publications can_guidelines html US EPA _ http www epa gov safewater mcl html 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 Set of water quality standards please follow the steps below e If you have not already done so open the Database options dialogue File gt Database and select the Water Quality Standards tab e Press the j button in the upper right corner to access the Water Quality Standards properties dialogue as shown below The AquaChem Database 119 Water Quality Standards Mame WHO Guidelines
20. 252 Chapter 7 GeoChemical Modeling with PHREEQC Forward Modeling Add Mix Solutions Add Reactions Simulation l m Step 10 add initial Conditions Add Mix dd 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 popup menu and then select Add Equilibrium Phases 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 e Select beside Equilibrium Phases in the Navigator tree and you will see Equilibrium Phases1 e Select Equilibrium Phases1 and an Equilibrium Phases dialogue will appear as shown below Creating PHREEQC Input Files 233 254 Create PHREEOC Input File Simulation Equilibrium Phases 5 Step Solutions Description tinew Equilibrium Phase Assemblage S Step Number to Solutions L S Equilibrium Phases Equilibrium Phase Phase SE Mods Alt phase Mols 1 Calcite 0 Equilibrate Phase 4ssemblage with sol
21. 4 x z the parameters can be changed by using the top up down and bottom arrow buttons as shown here Parameters can be added or removed to the table view Parameters e A To add a parameter e Click the E button in the Table View settings SAMPLED dialogue and a Parameters dialogue will appear WATERTYPE as Shown on the right COMMENT e Select the Parameter category by pressing the Select Close E button oose 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 The Unit for the table view can also be changed along with the column Col Title or row titles 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 Saye Settings uE g Save Settings az Name Description List of Existing Settings Default In this dialogue enter a Name and 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 V
22. 5 Reports Optimize Calculate the mixing proportions of solutions 1 and 2 that matches best the sample below AA E El Waterloo sandy till eu ra By 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 5 Water Quality Standards The Water Quality Standards report provides a list of all parameters which exceed one or all 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 Aa x Unit Value MCL mgl mgl mgl ugl VINYL CHLORIDE ug l jo ea E ouu Each line of the report contains the Parameter corresponding Unit actual measured Value and guideline values MCL GLL2 De
23. 6 else da 251 Simulation iPod 251 Add ita COn CIOS 5 15 4 556d ates eee Mae Boe eae da ae hanes 252 COrWata Mode ing e asiaa a aid we ai dye ae Ada ade e a het Aire BE 253 Gila Dit O AE watts oe EE E E EEA 253 Exchange Assemblage cui dsd 255 Table of Contents 1X Gas Phase Assemblages sia idad o 25 PROGINS SOMOS saa ic tod ewig Na eects 259 Using Samples from your AquaChem Database 0 0 0 ce ees 260 Addie Pure Waler sida Linck eS teal tes Va acl we a isa 260 S ONION Propecia rata do ar aah ae Sas Sect 260 CGN OT AN arse se hl te eh ges O 261 C ONCEUIAIONS cite di a case A E PEE Git thn ds E als eat dll es ac Ea Zar dad 262 Sae ASS 0110 20 psa a a Oe eer me eee bue 263 MIX DOWUMONG wees sts sete ame Se gt ratos gt Saat es 265 RedaCtiOns vrs a cok oot ewe A Ree ews eee eee ness 266 Running PHREEQC Simullation ccccccssssssssssssssssssees 270 Viewing PHOREEO COMPILA ara rane Gow wick ie ea ee ee 270 De RETENC S rasa aan vascas 2 9 Troubleshooting and Frequently Asked Questions 273 WO INGOXG rara adenda a LS 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 it provides a comprehensive selection of analysis tools calculations and graphs for interpreting water quality data AquaChem s data analysis capab
24. Close 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 button to add a symbol to the group e Click on the delete button x 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 Chapter 3 AquaChem Menu Commands Select All To activate all symbols press the Select All button To deactivate all symbols press the Unselect All button To move Unselect All Sta symbols in this list use the up down arrow buttons Zt To sort the symbols alphabetically The Identify Samples option is used to highlight the samples in the active list that are associated with the selected symbol The lower section of this dialogue allows you to define the shape and color of the symbols and lines that appear in the AquaChem plots 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 now uses True type fonts for symbols on plots and graphs As su
25. Commands e Press the E button beside the Import water quality standards from File field for the filename The following dialogue will then appear Import Water Quality Standards El Ei Look in E My Computer E 3k Floppy A File name txt Files of type All files i Cancel Open as read only e Locate the source text file on your computer then press Open e After you load the text file the dialogue will be refreshed similar to the one shown below na Database Parameters Parameter Groups Aliases Lookup Tables Water Quality Standards Ranges Thermometers Calculations Water Quality Standard wHo aS Import water quality standards from File D AquaChem40 wHO_Guidelines txt GLL2 GLL2 AG ug l A par ug IL ml mg l R 5 ANILINE ug l z Import Styrene o EE ug L TDS Compress e At the lower portion of this dialogue you will see a section labeled Match Parameters AquaChem will attempt to match up the text fields to the The AquaChem Database 121 parameters in your AquaChem database If you see blank fields then this indicates that the fields were not recognized by AquaChem and you will need to match up the fields manually To do so double click in the parameter field and choose the matching parameter from the combo box as seen above for TDS Do this for each missing parameter field e You must also
26. PHREEQC Basic option provides a GUI to the basic features of PHREEQC You may run simple simulations by integrating your AquaChem samples this option also allows you to create input files which can be integrated with the more advanced versions of PHREEQC allowing for a complete integration between your AquaChem water sample data and geochemical simulations with 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 water usgs gov software geochemical html In addition the PHREEQC user s manual is available on the AquaChem installation 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 v 4 0 By default the PHREEQC executable file and the PHREEQC thermodynamic database files are automatically installed in the default folder C AquaChem40 If you have installed AquaChem in a directory other than the default installation directory you will need to manually set up the
27. PHREEQC for Windows utilizing more advanced options which are not available through the AquaChem interface For more details on PHREEQC and modelling please refer to Chapter 7 AquaChem Interface Layout 1 6 AquaChem Toolbar 20 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 Ci el SS e le a 5 le EEE El E 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 e New button creates a new database only available if no other database is open Open button opens a database only available if no other database is open Save button saves the current database file Print button prints a plot table or a report bh a a uP Copy button copies currently selected data or copies a plot to the Windows Clipboard ES 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 Chapter 1 Introduction to AquaChem fi Em a i i AquaChem Toolbar Export button exports data to a text file Delete bu
28. Symbol Preview A 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 Stations Samples Menu 87 symbols belonging to this group You can create multiple symbol groups for one sample based on your current project objectives For example you may want to assign symbols based on Location however you may also want to assign symbols based on Geology or another variable 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 There are two default symbol groups included with every 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 choose the lt Edit gt option from the combo box below the Symbol Group and the Symbol Groups dialogue will appear as shown below Symbol Groups Mew Symbol Group X Close e Click 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
29. Table 230 PHREEQC Phases 230 Lookup Tables 1 15 O Open Database from V 3 7 10 P Parameters Adding and Creating 108 Deleting Parameters 111 Details Groups 112 Mandatory Parameters 111 PHREEQC Create Input File 236 How to Create Input Files 241 Model pH 234 Model Samples 232 PHREEQC for Windows 239 PHREEQC Interactive 238 Preferences Plots 135 Automatic Plot Title Preferences 67 Box and Whisker 153 Configurations 93 1 Copy to Clipboard 149 Create Depth Profile 155 Durov Plot Geothermometer Plot 157 Giggenbach Triangle 160 Histogram Identify Plot Data 94 148 Ludwig Langelier 162 Map Plot 16 Options 136 Pie 169 Piper eS 172 Printing Radial Diagram 173 Save as Metafile 149 Save Plot Data 93 Scatter Plot 174 Schoeller Plot 176 Stiff Diagram 177 Ternary Plot 178 Time Series Plot 179 Wilcox Diagram 183 Preferences Index Active Graphs 67 Alkalinity 6 Approximate Values 68 PHREEQC 69 Plot Titles 67 Symbol Fonts 67 Print Multiple samples 205 Plots 149 Reports R Ranges 122 Report Designer 205 Designing a New Report 207 Reports Compare Samples 188 Correlation Matrix Mix Samples Options Print Reliability Check 196 Rock Source Deduction 198 Sample Summary Save Statistics 200 Water Quality Standards 195 Reports Menu 9 S Sample Assign Station 91 Assign Symbols Create New Delete 87 Duplicate 86 Edit 86 Representative 92 Sample Details Window 14 Options 79 Sample List Options 78 Sta
30. 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 Lanions CI S04 HCO3 cations Ca Mg Na K Na cat Na 50 162 Chapter 4 Plots Cl l 0O BS Lan 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 5804 In this plot Ca Mg and Cl are also fixed Cat Meg 50 Nat K JoC1 50 FHCO3 SO4 Changing the groupings of anions and cations often improves the identification of water with a particular chemical type For instance e Nat K Mg against HCO3 cold low salinity calcium bicarbonate waters limestones e Nat K Ca against HCO3 cold low salinity magnesium bicarbonate waters mafic and ultramafic rocks e Nat K Mg against HCO3 Cl cold calcium sulfate waters gypsum and or anhydrite 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 4 5 8 Map Plot Plot Details 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 s
31. The output from the PHREEQC run can be viewed by clicking on the Output File tab or on the Spreadsheet tab The results may be copied back to your samples in your AquaChem database Simply highlight the contents of the output file and copy the contents to the clipboard by pressing Ctrl C Then you may paste the data into your AquaChem samples by pressing Ctrl V you must first close the PHREEQC interface After that you may proceed to use the modeled data in plots reports and database queries Chapter 7 GeoChemical Modeling with PHREEQC References Appelo C A J and Postma D 1993 Geochemistry Groundwater and Pollution A A Balkeema Rotterdam 536 p Balderer W Pearson F J jr and Soreau S 1991 Sulphur and Oxygen Isotopes in Sulfate and Sulfide In F J J Pearson W Balderer H H Loosh 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 Loosh 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 Jers
32. Waterloo well Depth m 10 coordinate m 579134 234060 la 4 pl Save 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 Chapter 1 Introduction to AquaChem Plots Window AquaChem provides a comprehensive selection of 19 different 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 only To create a new plot e Ensure the Active List 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 samples in the Active Samples List An example below
33. a name for this new filter e Beside the Parameter field click E button to access the parameter list and select a Parameter from the list e Click button and select an Operator You may choose from lt gt LIKE in the combo box e Enter a Value which corresponds to the operator ex Cl lt 50 as shown above The units used for this value correspond to the units used for that parameter and will be displayed automatically when the parameter is selected e Press Save to save the filter settings e Press Apply and then Close AquaChem will then query the active list for this search criteria Those samples stations which do NOT meet the search criterion will be automatically omitted from the active list To retrieve these samples stations later simply press Filter gt Show All This query can then be recalled at a later date by accessing this Filter from the Filter list In addition this filter will also show up directly above the active sample stations list as shown in the figure below 82 Chapter 3 AquaChem Menu Commands Se Sample List 15 Active Samples Stations Samples Selection show all ONID SAMPLE_DATE WATERTYPE SYMBOL REP a aaa 8 15 1992 CaNa 504 01 O 6 1 1993 CaNa 504 CLHCO3 6 15 1994 CaNa 504 Cl 7 30 1995 CaNa 504 CHHCO3 7 28 1996 CaNa SO4 CIHCO3 EA Ca NaSO4 ClHOOS 8 1 1998 CaNa 504 CLHCO3 10 Miw 3 94 6 15 1994 Ca 504 HC03 15 Ow 2 92 6 1 1992 NaCa 01504 16 Ow 2 93 6 5 1993 Na Ca 01
34. 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 database 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 plotted point is activated turns red 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 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 repo
35. dialogue is the Parameter Groups tab as shown below i Database 3 E x Parameters Parameter Groups Aliases Lookup Tables Water Quality Standards Ranges Thermometers Calculations Parameter Groups Enos MEA Parameters in Group CL HCO3 504 EH ETHYLBENZENE F FE FE 2 FE 3 FLOW H2 H25 Compress The Parameter Groups options allow you to sort measured numerical parameters into groups providing a quick and easy view of specific sample data These parameter groups are created in this dialogue and then are accessible in the Sample Details window For your convenience AquaChem comes with the following pre defined parameter groups Hide Non Detects hides all parameters for which there are no assigned measurement values Anions e g Cl F SO etc Cations e g Ca Nat Kt Mg etc Gas 02 CO2 NO2 etc Isotopes 180 2H 14C etc Organic Chemicals BTEX Vinyl Chloride etc Overview Chapter 3 AquaChem Menu Commands 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 4 button to move the parameters accordingly You may also create new parameter groups and add
36. differences between your samples When you select Reports from the main menu and then Correlation Matrix the following dialogue will appear The Correlation Matrix Report requires you to ae Censos 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 values in manually in the parameter field To remove parameters from the list press the x button Use selected Samples only When the Use Selected samples only option is Set Default DE Bancal enabled only the samples which are selected in the active list will be used If this option is disabled then all samples in the active list will be used The Unit field 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 of which minerals have been dissolved Once you have specified the required options press OK and the report will be generated as shown in the figure below Correlation Matrix 191 192 la Correlation Ox CL 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
37. 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 that has an infinite volume of gas phase An example of the Gas Phase Assemblage dialogue is shown below Create PHREEQC Input File Simulation Gas Phase Assemblage i Solutions Description fnew Gas 5 Step Number to a Solutions Equilibrium Phases ane Critical Pressure atm T H Exchange Assembla EIA cA l Le Gas Assemblages Initial olurne liter D Temperature C 25 0 x During 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 simulation 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 Creating PHREEQC Input Files 257 258 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 de
38. ensure that your Computer Settings Regional Settings are set to English U S to support this format Duplicate Creates a duplicate sample or station All station parameters are copied over from the currently selected sample or station Duplicating samples can be an efficient way of creating multiple samples belonging to the same station Edit Opens the details window for the selected sample or station 86 Chapter 3 AquaChem Menu Commands Delete Deletes the selected sample or station 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 To edit the symbol options press the Edit button This will load the Define Symbol Select the desired sample s in your active list From the main menu select Samples gt Assign Symbol or use the Assign Symbol Ej icon from the main tool bar The Assign Symbol dialogue will appear and provide a list of the available Symbol names and the corresponding symbols Choose one symbol from this list and click the Assign button This symbol will then be assigned to the selected sample s To return to the active list of samples press Close or Line dialogue as shown below Define Symbol or Line Symbol Group Station Symbol Hame on Legend Auto select All Unselect All ax T Identify Samples Color MN El Size 12
39. 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 259 260 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 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 1f you want to speciate a large number of samples simultaneously Each complete sample should have pH alkalinity and temperature values specified The AquaChem database 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 1t 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 Add pure Mater
40. 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 263 Create PHREEQGE Input File simulation B Step B 2 Solutions Description Ene Sata E Solution 10 be Mm a T E H Solution 2 B Step Solutions EB Equilibrium Phases Exchange Assembla B Gas Assemblages Gas surface Assemblage Surface x Diffuse Layer Options i None Surface Sites mal weight a Sites me No Electrical Double Layer Calculation Include diffuse Layer Calculation Thickness m fo F Counter lon only Surface assemblage tt defined to be in equilibrium with solution During a reaction thie Surface will equilibrate with solution Save Solution as fi 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 To define a Surface Assemblage e Click 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 hd button will appear listing the available items e Select a Binding site and press lt En
41. for modeling 1D unsaturated zone flow and contaminant transport using the industry standard numerical modeling codes all run under one tightly integrated interface Visual HELP 18 the most advanced hydrological modeling environment available for designing landfills predicting leachate mounding and evaluating potential leachate seepage to the groundwater table Remediation ToolKit provides an integrated data management visualization trend analysis and modeling platform for evaluating the effectiveness of Monitored Natural Attenuation The Remediation ToolKit combines 3 different software applications BioTrends SEQUENCE and BioTracker into one integrated solution for evaluating visualizing and modeling natural attenuation processes AquiferTest Pro 18 the most complete and easy to use software package for graphical analysis and reporting of pumping test and slug test data analysis The software comes with a comprehensive selection of built in solution methods for estimating transmissivity hydraulic conductivity and storage properties for confined unconfined leaky and fractured rock aquifers The Pro version now includes new forward predictive solutions which allow you to predict drawdown under a new set of stresses including the influence of multiple pumping wells barrier recharge boundaries and well effects Flowpath II 18 a popular two dimensional steady state groundwater flow pathline and contaminant tran
42. formula for the rate of decay is as follows CO C1 e Where t time CO initial concentration Cl concentration after time t When you access this tool the following Decay Calculator dialogue will appear The components of this dialogue are described below Chapter 6 Tools Decay Calculator Sample g Waterloo Mw 17571955 CA HAa 504 CL H El Parameter BENZENE Half Life 384 Sail high Time Unit hours Problem Type Time to reach a specified concentration bg EC Cit 0 500 CI 0 MEL hd 01 21 ES Sample At the top of this dialogue under the Sample field click on ES button and then double click in Pick a sample list to select a sample for which you would like to run a 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 Degradation 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
43. included with these programs Or for a basic description please refer to Chapter 6 PHREEQC Advanced 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 but they have also implemented two very easy to use interfaces for writing input files 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 AquaChem Interface to PHREEQC 241 within AquaChem and this will allow you to run advanced PHREEQC simulations using your AquaChem samples For more details please refer to Chapter 6 The
44. is WHI_Symbol To choose another font type press the E button Symbol Fort w HI_Symbal NOTE The symbols can be defined through the main menu Plots gt Define Symbol or Line dialogue Plot Title Options This frame includes settings for the automatic C Plot Title Options plot titling option When a new Pie Radial or Stiff plot is created with your samples the cae plots will automatically be titled with the sample_D ate descriptive fields parameters listed here You Sued Location can specify which parameters you would like to be utilized when using the automatic title option x To do so click the or x 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 are satisfied with the parameters you must specify a Field Separator This will be the character that 67 68 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 a 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 2 Pie Sample M W 1 92 3 o 15 19
45. 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 UUE RER General Plots PHREEGC r Files and Folders Thermodynamic Database C Aquachem40 PHREEGC dat El PHREE C Executable C Aquachem40 PHREE GC exe El Executable for USGS Graphical User Interface PHREELCI or PH RE EGC for windows C Program Filess USGS Phreeqge Interactive 2 8h phreegci exe Under the Files and Folders frame press El button beside the Thermodynamic Database field and select the path and filename from the PHREEQC Thermodynamic 242 Chapter 7 GeoChemical Modeling with PHREEQC Database dialogue From this dialogue select either phreeqc dat Wateq4f 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 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 AquaChem40 Once you are finished click Save then Close You are now ready to run
46. list This field can also handle parameter ratios sums or differences e g Na Cl Ca Mg Cl SO4 Enter these parameter combinations into the parameter field manually 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 161 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 Finally the color and pattern of the bars in the graph can be modified using the options beside Color and Pattern Simply press the ES button to access the various options 4 5 7 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 the corresponding Ludwig Langelier Plot Options dialogue is shown in the figure below Ludwig Langelier Plot Options SA Ludwig Langelier 22 Axes Options Symbols Legend Ludwig Langelier Plot Axis Y Axis Parameters Nak E CL HCO3 a a Legend Title Nak o A CL HCO3 A 5 gt nok Interval A A owe x g o MV Grid Set Default
47. location of the PHREEQCI exe executable This can be done in the PHREEQC Preferences 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 PHREEQC folder of your AquaChem CD ROM The installation file is named Phreeqc 28 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 Chapter 6 Tools Modeling 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 version The GUI for PHREEQC for Windows is developed by Vincent E A Post PHREEQC for Windows 1s 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 psetup1510 exe PHREEQC for Windows is a freeware product and
48. may be downloaded from the website below http www geo vu nl users posv phreeqc 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 239 240 4 PHREEGC for Windows D AquaChem40 PHRin tmp File Edit View Calculations Help Dee Bx Input Database Grid Chart SOLUTION 8 8 units mg 1 pe Alkalinity 463 as HCO3 SELECTED OUTPUT fileD AquaChem40 PHRSelOut tmp simulation false state false solution true distance false time false PHREEGC Keywords ADWECTION DATABASE END EQUILIBRIUM_PHASES EXCHANGE EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES H GAS_PHASE INCREMENTAL_REACTIONS INVERSE_MODELING KINETICS KNOBS LLNL_AGUEOQUS_MODEL step true LLNL_AQUEDUS_MODEL_PARAMETERS ph true MIX pe true PHASES reaction false PRINT temperature true RATES alkalinity true REACTION REACTION_TEMPERATURE SAWE SELECTED_OUTPUT SOLID_SOLUTIONS ionic strength true water true percent_error true activities Ca 2 Mg 2 SOLUTION saturation indices Calcite Dolomite Gypsum Fluorite Quartz
49. number of common calculations for determining common geochemical parameters Each of the available calculations functions is explained below ujaj gt Save Goe Calculated Alkalinity Acid neutralizing capacity Generally equal to the concentration of CO3 HCO H CO3 Calculated Density Calculated density based on the partial molal ionic volumes This value is calculated as follows TDS 1000 7 a a ie 1000 where vis the molar volume v X n v n is the concentration in mmol l of ion i 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 Chapter 3 AquaChem Menu Commands Calculated TDS Total Dissolved 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 S0 4 gt HCO3 C03 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 SO lt HCO3 CO3 you may not add all carbon since bicarbonate will partly outgas as CO during evaporation Only the quan
50. opened viewed and modified by only one user at a time Future versions of AquaChem will support this configuration PHREEQC I Installation During the installation you will be prompted to install the USGS s PHREEQC Interactive program This program is a graphical interface for preparing and running complex geochemical modeling scenarios AquaChem has a built in link to the Chapter 1 Introduction to AquaChem PHREEQC Interactive program that is capable of creating one or more solutions from the water quality samples in the AquaChem database If you choose not to install PHREEQC Interactive during the initial installation you may install this component later on The PHREEQC I installation is available in the PHREEQC folder on the installation CD ROM the file is named PhreeqcI28 exe 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 However this program is not installed during the main AquaChem installation 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 The file is named psetup1510 exe These files are also available for download from the Waterloo Hydrogeologic ftp site ftp flowpath com and from the USGS PHREEQC home page http wwwbtrr cr usgs gov proj
51. opens an existing AquaChem database When you select this command the following dialogue should appear 1 Look in E Aquachem 0 y ex aa Sample AQC Files of type Database files aqc Cancel Database files age Yar Database hes 46 Chapter 3 AquaChem Menu Commands You may open either an AQC AquaChem database file or an AquaChem V3 7 Database HC3 file When opening an AquaChem V3 7 file the binary file HC3 is automatically converted to an AQC file NOTE You may open a database which resides on a network computer However only one user should access a database at a time Future versions of AquaChem will support Network Multi user access of the same database file 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 NOTE When opening an AquaChem v 3 7 database ensure that all settings files reside within the same folder as the HC3 file this includes plot configurations GRF and table settings RPT files The Open database option is only available when no other database 1s open In order to activate the Open command you may need to first select File gt Close to close the opened database Close The File gt Close command will close the current database This will allow you to open other databases or create a new database Save as Te
52. options please see the View gt Table View section in Chapter 3 Reports Window Tools 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 or CSV 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 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 In addition there are also Look Up Tables available under the Tools Menu and options for the linking to the PHREEQC interface For more details please refer to Chapter 6 Tools Chapter 1 Introduction to AquaChem PHREEQC Interface AquaChem includes a direct link to the PHREEQC modeling program version 2 8 The GUI has been redesigned and there is now an option to automatically save the PHREEQC simulation results back to your AquaChem database You may also run the full version of PHREEQC I or
53. overview of a sample including major ions hydrochemical facies e g Na Cl calculated hardness ion balance ion ratios etc GeoThermometers This reports displays some commonly used GeoThermometers Isotopes This report displays values for common isotopes 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 Chapter 3 AquaChem Menu Commands 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 is a brief summary of the options under the Tools menu For more details on Tools please refer to Tools Chapter 6 Calculators Tools Menu 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 fixed and typically contain the most commonly used calculations However if you want to use some of the other calculations the Aquachem Function dialogue
54. provides these options Decay Calculator This tool allows you to calculate the degradation of a species You may choose to calculate e Concentration after a specified amount of time or you may determine the e Time to reach a specified concentration AquaChem includes half life s for more than 300 species for physical phases including air soil groundwater and surface water These half life s 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 missing data for missing cations or anions using the charge balance and existing measured values for other ions for the sample Formula Weight Calculator This tool helps you to calculate the formula weight based on a user defined formula 97 98 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 Species Converter This 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 when expressed in mg L Unit Calculator This tool performs basic unit conversions for length time volume density mass etc Look Up Tab
55. sole owner of this software Waterloo Hydrogeologic Inc warrants that neither the software and documentation nor any component including elements provided by others and incorporated into the software and documenta tion infringes upon or violates any patent trademark copyright trade secret or other proprietary right Royalties or other charges for any patent trademark copyright trade secret or other proprietary information to be used in the soft ware and documentation shall be considered as included in the contract price V Governing Law This license agreement shall be construed interpreted and governed by the laws of the Province of Ontario Canada and the United States Any terms or conditions of this agreement found to be unenforceable illegal or contrary to public policy in any jurisdiction will be deleted but will not affect the remaining terms and conditions of the agreement VI Entire Agreement This agreement constitutes the entire agreement between you and Waterloo Hydrogeologic Inc Copyrights 1998 2003 Waterloo Hydrogeologic Inc Preface How to Contact Waterloo Hydrogeologic Inc If after reading this manual and using AquaChem you would like to contact Waterloo Hydrogeologic with comments or suggestions or if you need technical assistance you can reach us at Waterloo Hydrogeologic Inc 460 Phillip Street Suite 101 Waterloo Ontario CANADA N2L 5J2 Phone 1 519 746 1798 Fax 1 519 885
56. specify the units for the guideline level The units that may be used are mg L ug L ppm ppb The unit to be imported depends on the unit of the respective parameter in the database For example if Fe is saved in ppm then the imported units can only be ppm or ppb same for mg L and ug L e Once you are finished click the Import button The new data will now be added to upper portion of this dialogue for the selected Water Quality Standard 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 6 Ranges 122 The next tab in the Database options 1s the Ranges tab as shown below A Database Parameters Parameter Groups Aliases Lookup Tables Water Quality Standards Ranges Thermometers Calculations C2 Medium C3 High C4 Very High Compress Save Close Chapter 3 AquaChem Menu Commands Ranges are similar to the drinking water standards they allow you to define named intervals for any parameter An example for Conductivity COND is shown in the dialogue above and detailed below Conductivity uS cm lt 250 low salinity C1 250 750 medium salinity C2 750 2250 high salinity C3 gt 2250 very high salinity C4 Ranges can be useful for interpreting stable isotope data S N C Sr He Isotopes reflect the signa
57. ted cate is a et A Saas ee Be ase Ss 19 AaquacChen Toolbar ria cara eta ees eee thee ate cnn hore he ae ra ee tee 20 2 Getting Started oeoeoeeeeesese eeeee e e eeee we t Be e88 OOOO OOOO OOlOOOlOOOOOMOH 23 Creatinme a New DotabDastrocia aa IEA AAA 23 oporne Data iberia ED paid 26 Assie mna SMS IAS E AA SA A ES AAA TU 28 Ereatino PlotS SA 33 PiCUQ DUONG 2 iene tae aaa da baaa oaks 33 PabaMotets Caer sti actas da E 33 TM a A OS A AS ae 34 AO A A ed ie ute Atle Ghats Bid hte Glad dln Gounod ss Suh cae Gun otd cho ae LG he 34 Lecend Cabot oda dl Os ee ead EES Ss Bs Che Oe oa ole 34 PPP PIOS A NN ane tras N 34 Saving Plots as Graphics File 2 ee ens 38 Creatine RODORS 606584 o5 523i BW wae 8S EOS BE FS Aw ES een iw Ewen wiw es 38 Repoms OpnuonS c4ietbaaiudas dk tod shades dates aaa ed cats 39 Od A OIL Gh E E eer eta ahem E eta ee tat ate eye E eect he re 40 Pro na RO PON A a ar ere E E E 41 3 AquaChem Menu CommandS oooooooooooooooooo 43 A A A ee a ee ee A 43 Na a ec a io al ha Ga et oar ane ab baler E ar Ha do aia Or ance Ne EOS 43 CG Mind tasers O T EEEE E bs es 46 Table of Contents V vi CTO ee eee oc ee ek pe Eh ec A se a a 47 Save as Feil Dl Ale unas dada IP IAE AA RAS G a thea oat Gy OMT RCO E 47 Save DataDaS Aerocool oR Ae hoe eho 47 BM DOULA 3 oto oar E E Ayn aes E ote dap era as SOG Sea ee CP oe es Code She 48 Be KO lara 55 vias a 2 ass sacar te achat At aes ae ly ahs Wai aah ee Nance wk tabs aster bok
58. template will be used and other Windows page setup options 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 and are available for printing Select the plots you want to print by placing a check mark in the box beside the appropriate plot name To select the Piper plot for printing Click once in the box beside Piper 1 and a check mark will be added to the box This plot should now appear in the preview window on the right To load additional plots simply click once with your mouse in the box beside the plot name 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 Next 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 is none For this exercise you will load one of the AquaChem printing templates Er h from the combo box and select the US Letter Portrait template A list of plot descriptors will appear in the Page Layout dialogue and the print preview window will be automatically updated to refle
59. tha se to 55 PMG PAPE E E EE E A E E E a ee Ce E EA EE he EE EE EE E 57 Template Destoner setas da etd Aa had a a see 57 PITS A A th aes Gaile oe ee eae Goth Sa ees 65 DADA Ea A eee ees teat ore A eases 70 A O E AE 70 A da ieee eta nae eee Gia et ate rave eee nae ee a ele trae 70 COBY 5 25 A IN oe ae el 70 PA ete eet SA A NS A SO ee ayes 70 Cuts id ia ida a a o do el a 71 A A RA 71 o O eRe Gaede 71 PMG OU PiC ese cesado ds alto e do aan 74 VAG WV A CINU nio 75 aS A Sail alert E Sar kako Ade tend i A ETS 75 OPUONS 3 TASA DITA E OE A A sae MEIER ERE A R E ER EEA il 78 Per NI E e aa aa aa aaa 81 STOW AMM ts ew erate ae A eM aS aa Ge aE we ER 81 Show Oily selected ipod wed ek ol Mtoe ados e as 81 DAS A PR A E 81 CUS CO I cee carte cette ra Mad hae sO ace he dy nS ak ed er Sate aed ae ane eee edt 81 o e E AA IN SOs ice SO laos SG maces 83 Select Associated Samples Stations cv ia a On Ea Poe hea ee eh Sedo 83 Save elEco stc ec de eed a Aetna A eye toes ada dades raped alee sides la E 83 Je SIC CON au Buss oe tea eras BAe eae dase Bou ie a es bee ee ees a 84 Stations samples Men sai a 85 ING Wee ae art aire ener eee are is a ee ne rnd ee eek eee 85 PG PING Ales fies wo eae a Re at hg a a daa 86 O ANA 86 Dele nuca AN A ia EN ass a adds 87 SS A A E Stare ts Lares ls 87 Creatine New Symbols narco le ete a a ack o e ae Ce he Oe eee 89 Auto Generate Sybols iia dass dad illo dd We S 90 ASS AMO Mera ra Ns OA eta 91 Representative On OU sia te
60. the appropriate boxes Then beside Depth versus place check marks beside the desired parameters that you want to export After doing so the observation name is concatenated with the station code and depth in the resulting text file Once you have specified the necessary settings press 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 The Print command will load the print options for the current AquaChem window or dialogue The print icon el in the toolbar serves the same purpose The Print option is only available when one of 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 Template Designer File Menu If the pre defined printing templates built into AquaChem are not satisfactory for your needs you can easily create your own customized printing templates using the Template Designer The template designer option also allows you to duplicate and modify existing templates 57 Template Designer Interface When you select Template Designer from the File menu the following dialogue will appear Preview Window Template Designer ees Template Name Jus Letter Portrait y H Border Lines Fields Labels Graphics V Show Border Page Setup Duplicate DESCRPTON Dexmigon Dare The Template Designe
61. the Visual MODFLOW 3D Explorer provide you with all the tools you need to create impressive and informative 3D representations of your modeling data using vibrant colors and high resolution graphics WinPEST 18 exclusively designed for Visual MODFLOW Pro to help reduce the tedious hours spent calibrating model results to observations found in the field WinPEST is completely integrated within Visual MODFLOW Pro and offers a variety of benefits unparalleled in other calibration packages RISC WorkBench 1S an easy to use software package designed for performing fate and transport modeling and human health risk assessments for contaminated sites Following standard procedures outlined by the U S EPA AquaChem 4 0 User s Manual 09 03 ii the RISC WorkBench calculates exposure assessment toxicity assessment and risk assessment RISC WorkBench also includes a completely customizable database for common environmental parameters used when conducting risk assessments Visual PEST combines the latest version of PEST2000 with the graphical processing and display features of WinPEST for model independent parameter estimation Visual Groundwater 1S the first software package to combine state of the art graphical technology for 3D visualization and animation capabilities with an easy to use graphical interface designed specifically for environmental project applications WHI UnSat Suite 18 a fully integrated software package
62. the normal approximation Z is calculated as follows If S gt 0 then S 1 AN E R var s gt If S 0 then Z 0 If S lt 0 then S 1 ne ee varo The quantity Z can be compared to standard normal cumulative distribution probabilities to test the null hypothesis of no trend Please note that ties duplicate values are not corrected when calculating the Z value 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 Chapter 5 Reports Once you have specified the required report options press OK and the report will be generated as shown in the figure below la Statistics Lit Parameter Min Max Average St Dew Dev Coet G10 5 M E lt M K Sample Mum 101 0 333 0 200 371 61 945 40 897 108 2 2 114 361 0 125 071 126 979 103125 324 2 232 6 39 20 061 4 044 2 651 110 1 008 269 0 33507 92 956 39443 462 1 640 TD 2 204 0 191 2636 6344 0 435 15 7 14425 1 0538 2199 123 0 236 Print cave Close This report can now be saved or printed using the menu commands or the short cut buttons at the bottom of the report window 5 9 Sample Summary The Sample Summary report is formatted differently from the other reports described up to this point This report was designed using the R
63. the sum of CO3 HCO3 and H2C03 OR e Alkalinity can use a measured Database Parameter Simply choose a parameter from the list of available parameters and specify the desired units The units may be f g mg L CaCO3 etc Database Exit The File gt Database command loads the AquaChem database options for your current database This option is 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 The Exit command will exit AquaChem Ensure that all changes are saved to your database before exiting the program 3 2 Edit Menu 70 Copy Paste The Edit menu provides access to commonly used Windows tools such as Copy Paste and Cut The Copy Paste and Cut commands are not available when the active list window is the active window these options are only available when you are viewing or editing data for a sample or a station Copies the selected data or plot to the Windows Clipboard Pastes data from the Windows clipboard into the selected field In order to paste numerical 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 and field will become and active and will be ready to accept data from the clipboard Chapter 3 AquaChem Menu Commands Cut Cuts selected data Replace The Replace c
64. the weight of the parameter provided the formula is entered and available in the database Valence Positive or negative charge if applicable CAS Registry For measured parameters if you know the CAS Chemical Number Abstracts Service Registry number you can enter it in this field Otherwise you may leave this field blank Unit 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 The AquaChem Database 107 formula an editable list of units is displayed To access this list simply click in the field beside Unit and press the button to load the list of available units Format Displays the format for a numerical parameter This field determines 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 Note that the numeric fields must use a point decimal and not a comma decimal The numeric parameter fields do not accept text values such as ND or NA and will return a value of zero for any text entry However AquaChem does accept greater than and less than values e g lt 0 01 In addition AquaChem allows you to recognize or ignore the greater than and
65. value and the Lower Limit value Map Proportional Greyscale This symbol type will display a Greyscale symbol at each sample location with the scale determined by the value of a selected parameter By default AquaChem selects Na as the proportional 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 E 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 Chapter 4 Plots Plot Details Map Pie Chart This symbol type will display a Pie chart of the selected parameters at each sample location To view or modify the pie chart display settings press the Edit button or click the Pie Chart tab on the Map Plot Options dialogue The parameters plotted on the pie charts are shown in the Parameters list box on the left hand side of the dialogue 2 The parameters are plotted in counter clockwise order where the first parameter in the list starts at the three o clock position in the circle The order of the parameters
66. 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 3 5 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 is specifed in the Preferences dialogue as shown below r Files and Folders Thermodynamic Database C Aquachem40 PHREEOC dat Eel PHREE C Executable C Aquachem40 PHREE QC exe El Executable for USGS Graphical User Interface PHREEQCI or PH FEEL for windows C Proaram Files USGS Phreege Interactive 2 8 phreeqci exe E 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 If you are using PHREEQC for Windows the file is called phreeqc exe Please point this to the appropriate folder on your system where the resp
67. which are selected highlighted in the active list To enable this option place a check mark in the box beside Use Selected Samples only To study the influence of specific samples in your database you can create multiple Statistical reports using different selections of samples Under the Calculate frame at the bottom of this dialogue there is a list of the various Statistical analysis available To show the desired statistics on the report place a check mark beside each analysis The following is a description of each Statistical Analysis available for this report Min minimum lowest recorded value for that parameter Max maximum highest recorded value for that parameter Average average value for that parameter Chapter 5 Reports Statistics St Dev Standard Deviation calculated using the formula below Dev Coef Deviation Coefficient Coefficient of Variance calculated using the formula below 100 lt 1 1 OQ Q10 10 of the samples lie below this value for that parameter Q25 25 of the samples lie below this value for that parameter Q50 50 of the samples lie below this value for that parameter Q75 75 of the samples lie below this value for that parameter Q90 90 of the samples lie below this value for that parameter Sample Number number of samples that have a measured value for the selected parameter Mann Kendall Test The Mann Kendall test 1s a trend estimator that can be used to prove i
68. you create a new database the database template is 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 e Template 37 is used when opening a file from AquaChem version 3 7 AquaChem lets you use any valid AquaChem 4 0 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 EA ES Save in E Aquachem40 Ex an Demo aqc File name Sample Save az Ippe Database files age Cancel Open as read only e Browse to the appropriate folder The default folder is the installation folder C AquaChem40 e Type in the name of the new database and click Save You will then see the following New Database dialogue Chapter 3 AquaChem Menu Commands Mew Database New Database Name CA quachemdD45 ample AGC Based on Template C AquaChemd40 TEMPLATE TPL El e Below the dat
69. 085 I Gypsum 21 3278 SI Fluorite l I Quartz 2 5469 More 74695 PHREEQC Ij 4 gt gt I Save Close You may now do further processing and analysis with these parameter values such as plotting reporting and querying 6 3 2 Calculate pH 234 This tool can be used to estimate a 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 knows for samples in the region a different value can be specified Alternatively 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 test at which value the pH would be if the hypothesis was true or to validate the measured pH value 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 Chapter 6 Tools You will then see the following dialogue Model pH Sample hi1 92 Measured pH A F Adjust pH of the solution in order to reach a specified saturation with the mineral below Mineral Dolomite Saturation Index T Result 7 65834 The Sample and Measured pH will be filled in automatically Select a Mineral from the comb
70. 2 1998 OW 4 The samples are now ready to be plotted C4 S04 HCO3 CA HCO3 504 C4 504 HCO3 CA HCO3 504 CA HCO3 504 C4 HCO3 S04 C4 HCO3 S04 NA CA CL 504 NA CA CL 504 NA CA CL 504 NA CA CL 504 NA CA CL 504 NA CA CL 504 NA CA CL 504 C4 504 C4 504 C4 504 C4 504 C4 504 C4 504 C4 504 CO 10 0 0 10 0 0 00 00 100 100 100 100 OAH y J JJ Manon Chapter 2 Getting Started 2 2 Creating Plots AquaChem allows you to plot your sample data using 19 different plot types For this exercise you will create a simple Piper plot which distinctly show the four different sample groups For more details on the AquaChem plots and the plot options please refer to Chapter 4 amp 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 press OK and 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 four tabs Parameters Title Symbol
71. 2003 Reference Active Levels fi MEL Level 1 MCL X Save Close e Press the button to create a new standard e Enter the name for this new set of standards e Select the appropriate number of Active Levels e Define a name for each Level e Press the Save button then press Close There are two ways to assign the guideline levels to each parameter the values can be entered manually or the data can be imported from a file If you elect to enter data manually proceed to do so for each level for each parameter or according to the available levels for each parameter If you import the data from a file 1t is recommended that the parameter names in your text file are identical to the respective parameter names the Internal Key name in the 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 Please refer to the standards source files in the WOStandards folder for an example of the format The source file must be a tab separated TXT file having the following format ParameterName Units Levelli Level2 Level3 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 data file 120 Chapter 3 AquaChem Menu
72. 4 mg m3 Note that the Formula is case sensitive therefore ensure that you enter Silicon as Si and not SI In addition only one level of parentheses is taken into account 1 e a formula such as X Y2 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 Cond us Resistivity Ohmtcm category from the list enter the start Bo ieoa value and any other required variables temperature density and press to convert the value lase The available conversion categories include Special Conversions Conductivity Resistivity where Cond 1 Resistivity 1E 6 Electrical conductivity at a different temperature Cond T1 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 Calculators and Converters 225 226 eg 25 C from the one in the database 20 C then the data has to be converted before being adding to the databa
73. 5 Asef lle 4814 Waterloo sarndy till 2207996 327112 o lt Previous Save The remaining import options can be left as is Next gt In the next dialogue AquaChem requires you to match the fields in your text file to the required AquaChem parameter fields For the ImportData txt 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 if there are blank fields in the AquaChem column then this indicates that the parameter names in the text file are not identical to the Aquachem parameter names and the fields could not be identified For example if your text file contained the parameter name Conductivity you must match this up to the AquaChem parameter Internal Key COND If necessary please refer to Chapter 3 File gt Import 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 you may fill the respective fields automatically during this step of the import To skip this step leave these fields blank Creating a New Database 2 Next gt You will then see
74. 504 17 Ow 2 94 6 12 1994 Na Ca C1 504 18 0w 2 95 7 21 1995 Na Ca C1 504 19 Ow 2 96 7 24 1996 Na Ca C1 504 20 Ow 2 97 6 1 1997 Na Ca 01504 21 Ow 2 98 7 24 1998 Na Ca C1 504 Po Po PPP ofc Symbol D efault 1 5 2 OOOO O 0 Delete Simply choose a filter from the combo box in the upper left corner and the filter will be applied to your active samples or stations You will also note in here that you may select symbol groups and filter the active samples list based on the assigned symbols NOTE The filter selection is context sensitive if the Samples tab is active in the main list the custom filter will allow you to build and run filters on samples if the Stations tab is active the filter 1s applied to stations 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 if 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 Save Selection Th
75. 5262 E mail techsupport flowpath com Web www waterloohydrogeologic 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 complete 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 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 is available 9 00 am to 5 00 pm EST Monday to Friday excluding Canadian holidays Waterloo Hydrogeologic Inc Training and Consulting Waterloo Hydrogeologic strives to offer the most useful practical high quality training in hydrogeologic modeling in the industry Training 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 waterlooh
76. 636 6 944 23 0 435 q20 157 14425 1 038 199 12 95 16 0 236 Print Save Close In most Report windows you will find the following buttons M al gt bt The scroll buttons allow you to generate a Report for other samples in your active list These buttons can be found on the bottom of the Report window The function of these buttons in order from left to right is as follows 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 The Save button will save the current report The pre defined reports in AquaChem can be saved as TXT and CSV The customized reports designed using the Report Designer can be saved as HTM or RTF ek Save format Close The Close button will close the Report window Common Report Features 187 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 Samples The Compare Samples rep
77. 8 1 1998 C06 N4 504 CL HCO3 19 923 8 8 1992 C4 504 HACO3 69 906 6 87 1993 2 HCOS 504 76 807 Ceod CA Era TS 2Rn00 The Compare Samples 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 correlation coefficient close to 1 The correlation coefficient is a function of ratios rather than absolute values The difference in absolute concentrations is expressed by the Euclidean distance YX ig Kg d LJ n 1 2 3 4 5 E T 8 3 n Joh Po Bo Po Po Bo Po Po Po aA where xj denotes the kth variable measured on sample i and x z is the kth variable measured on sample j For each sample n variables are measured The distance between sample 7 and sample j is dj R 0 9 im R 0 9 R 0 1 gt Ca gt gt D a0 JO e M OS al wa g 7 e 9 e Na e Ca A Sample x B Sample x E Sample x 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 190 Chapter 5 Reports 5 3 Correlation Matrix 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
78. 92 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 Approximate Values lt gt In the right frame of the preferences dialogue you have options for displaying data with approximate values AquaChem e Ignore approximate values with Blots and calculations allows you to enter and store approximate measured values using the less than lt and greater than gt symbols The approximate values option requires you to specify Multiply values gt by 2 0 210 20 whether the approximate values will be Multiply values lt by lt a oes ignored or included in the plots Approximate Yalues lt gt f Don t ignore approximate values Example e If you choose to Ignore approximate values with plots and calculations they will be treated as null entries Chapter 3 AquaChem Menu Commands File Menu e If you choose Don t ignore approximate values 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 5 will be taken as 2 5 PHREEQC The last 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 Thermo
79. AquaChem v 4 0 User s Manual Water Quality Data Analysis Plotting and Modeling Depth Profile Plot Cond uS cm son Too 00 1100 130 1500 Depth m Fiter Samples Plots Reports Tools Window Help dle E EE El 1 ie Ea l Radial Sample Acq Alb 5 8 Of x Samples Stations Filter Selection Yv ho g ID SAMPLEID LOCATION GEOLOGY WATERT 1 AcqAlb 1 Acquarossa Trias Kp 2 Acq lb 2 Acquarossa Trias Kp 3 Acq lb 3 Acquarossa Trias Kp 4 Acqu lb 4 Acquarossa Trias Kp cquarossa j Trias Kp 6 Acq Alb 6 Acquarossa Trias Kp 7 AcqAlb Acquarossa Trias Kp CA NA SL 8 RAtb Sch 1 Rietbad Trias Kp C4 S04 9 Rtb Sch 2 Rietbad Trias Kp ms Radial Diagram 7 28 1996 D 1 oni om Concentration mg l 00001 NA cA NG cL Elements Pie Diagram 6 15 1994 CA Legend Mar 7S percent Media 25 percent Mh Concentrations mmol NA MG CA CLHCO3SO4 hy Parameters us EPA Primary Drinking Water Regulations 2002 Active Levels 3 Level 1 MCL Level 2 MCLG isa Level 3 TT E Co Developed by Lukas Calmbach and Waterloo Hydrogeologic Inc Copyrights 1998 2003 Waterloo Hydrogeologic Inc License Agreement Waterloo Hydrogeologic Inc retains the ownership of this copy of the software This copy is licensed to you for use under the fol lowing conditions I Copyright No
80. Contaminants command will load a Table View with common contaminants 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 plots table view active list and the Sample Details windows Each of these is explained below Options Active List 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 The first tab in the Sample List Options dialogue Sample List Options is Fields This dialogue allows you to add remove Fields Order by the parameters which appear in the active list or adjust their position using the up down buttons To TINTE add a new item click the button to remove an STATIONID ae 4 ETA SAMPLE_DATE existing item click the button Additionally you can change the existing parameters To do so double click on a parameter and select a new parameter from the combo box Then press lt Enter gt on your keyboard to accept the change or click on another field in the dialogue Close When you are finished press the Close button at the bottom of the dialogue to apply the changes to the active list The samples stations displayed in the Activ
81. HI_Symbol E Time Series multiple Parameters Time Series multiple Stations Approsimate Values lt gt Field Separator E lgnore approximate values with plots and calculations s4MPLEID SAMPLE_DATE Don t ignore approximate values 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 Using these parameters above you can see an example below of a Pie Plot which is created with the automatic title option 142 Chapter 4 Plots zi Pie Sample Mw 1 97 1 RV 1 97 6 15 1997 Ca AE ER e e HCOS NOTE By default all Pie Radial and Stiff plots will be 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 3 Symbols Tab For most plots the third tab in the Plot options dialogue will be Symbols as shown below These options allow you to edit the symbol optio
82. I get error Column must be assigned to SamplelD or StationID 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 SamplelD 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
83. L HCO3 2 9 Waterloo 8 1 1998 CA NA SO4 CLHCO3 2 Parameter Group kalb y 10 Kitchener 8 8 1992 CA 504 HCO3 3 11 Kitchener 6 8 1993 CA HCO3 504 3 Parameters Unit Vale megq l 4 12 Kitchener 6 15 1994 CA SO4 HCO3 3 5 13 Kitchener 7 25 1995 CA HCO3 S04 3 Flow m3zh 14 Kitchener 8 2 1996 CA HCO3 504 3 15 Kitchener 6 6 1997 CA HCD3 504 3 eH mv 16 Kitchener 7 20 1998 CA HCO3 504 3 17 Elmira 8 1 1992 NA CA CL 504 4 El Conductivity uS cm 1200 18 Elmira 6 5 1993 NA CA CL 504 4 Temperature E 14 8 g cm3 mg l 0 01 0 002 mg l 80 3 480 mg l 1 5 0 038 Eia mg l 125 6 238 Parameter Unit Magnesium mgl 22 1 810 Station Code m3 h Total iron mg l 0 017 STATION Iron 2 mg l Iron 3 mg l Manganese mg l lo 06 0 022 LITHOLOGY Barium mgl X coordinate m Silver ug l Y coordinate m Copper ug l Elevation m as AquaChem Interface Layout u a gt mi Save cose 12 The following section summarizes the features of each of the main AquaChem windows Active Samples Stations Window As mentioned in the introduction version 4 0 of AquaChem 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 with a unique identifier 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
84. 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 Si gt 10 Dolomite Weathering lt 0 5 Limestone Dolomite Weathering gt 0 5 Dolomite Dissolution calcite precipitation or seawater lt 0 5 and HCO3 Si lt 5 Ferromagnesian Minerals gt 0 5 Granitic weathering Ca Ca SO4 0 5 Gypsum dissolution lt 0 5 and pH lt 3 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 MS 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 gt 0 8 and SO4 gt 20meq L Gypsum dissolution lt 0 8 and sulfate low Seawater or brine Sum Anions Calcite gt 0 Oversaturated with respect to Calcite Saturation Index 0 Saturated with respect to Calcite lt 0 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 The scroll arrows in the lower right corner of the Rock Source Deduction Report window can be used to produce a report fo
85. 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 corresponds to 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 eo p p k pe CI AquaChem Interface to PHREEQC 243 These modifications have already been defined for each of the thermodynamic database files provided with AquaChem You have to redefine this only if you change the thermodynamic database 7 2 PHREEQC Window Layout 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 PHREEGC Basic Simulation 3 Step General Reaction Temperature Selected Output N avigator Solu
86. Parameter Value for the cell Unit Choose from common measurement units Format Choose the display format for the cell NOTE The cell dialogue will have various options depending on the cell Type that is selected You will now enter a Report Title for cell A1 Text from the list beside the Type field type 1 beside the Span next cells field Left justify for the cell alignment type General Report beside the Text field OK You should 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 211 212 Report Designer Save Close The 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 Colney drag the column to the desired width in the spreadsheet Alternatively you can select the Column width 2 0 cm column then right click the highlighted column to 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
87. Repeat the above steps to add the Second Reaction step Notice that the Reaction number has automatically incremented to 2 To add a reaction for Halite e Reaction2 in the Navigator tree e Click 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 button will appear listing the available reactants e Select Halite and a default value of 1 0 will show Press lt Enter gt on your keyboard e type 2 0 in the Mols of reaction added field located below the grid for Halite Once you have added this reaction your dialogue should appear similar to the one shown below 268 Chapter 7 GeoChemical Modeling with PHREEQC Create PHREELIC Input File simulation B Step E Solutions Pook Solution E E 2 Eb Reactions K Reaction toma gt g Reaction l 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 Create PHREEDL Input File Simulation TITLE fMew Step Step SOLUTION 1 1 pure Water B Solutions DS units mg l Solution 7 pH 700 B Reactions temp 20 H Reaction USE solution 1 Reacton2 REACTION 1 fneo Reaction Calcite 1 0 1 moles REACTION fnew Reaction Halite 1 z moles You may now run PHREEQC with these reaction and solution options Creatin
88. SUS i Sates 99 Window MICHU oi ARRE we ee 101 PUEN LC al cs crias ct Shae ieee rca dd aoe ten ahs aaa ae 101 ir AAA A be a t Reon S ental Gaines ak da saree ale ae 101 Cascade oka ches E eas bean a a eee Chee oe 101 AFA CONG 215 2 559 625 38 arden a ese a ein a ii jodas diras oo 101 ICID VICI teehee aa eee ee oe ee Aiea eae eee eae Mae ee 101 comentado ss st Le oly eid et Guid ei E 101 o O 101 A A Mie ae ence ieee eye 101 The AquaC hem Database esas bik es oe ew ee i ee 102 PAP aA Wet acct satin gts wee aha ak ete ane a eee ate ak ed 104 Parameter ID Stats sta ot iar ad eee ee ts ie te 105 Adding Creatine New Parameters lt t24 iaa a i aoe a ea A a ol 108 PSN ei Ai INC Sa hk asa BONG Paice Sede as GAPE Dench Che EE UQE dow ree diet Oe oie 111 Mandatory Pardinetens das ED AA TAS AER IRA AS AT O 111 Parameter Groups eolica risas ia arriva 112 Creating New Parameter GroupS 00 cc ce eee ne eee eens 113 POAC COs ace a ee E eres 114 LOOKUP Tables 22 a SAA ot Abe awe as 115 Water Quality Standards si 260s eda sown eran sew Sees e kee d yea 117 Creatine New Water Quality Standards 24 9 aaa a lo ain e Se a 119 amara operadora et aos de ae he hee creme 122 Ersatinesa New Ranee 3 aa AA aaa aida 123 TDO S ipie a Seance cheaters dune aca ca hin atea Bas bala 124 Ersali esa New Geothermnomicter cs cs ay eae cat eae hee Nie awe Re 125 Se bee Mic ae e de Bee oe 126 TOO PE heise ae A eae oe 126 enterar dicho toos dor st eek ea E
89. Triangle Options dialogue is shown in the figure below Giggenbach Triangle r Giggenbach Triangle NA 0 001 Na 1000 Kz roo Sqr Mg V Grid Axis Titles A MV Labeled Ticks Al 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 upper 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 To plot the K Mg Na triangle enter the division factors for Na and K in the text fields provided and press OK The default values for the plot are Na 1000 and K 100 The Line options are identical to those for the Geothermometer plot please refer to this section above for more details 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 Chapter 4 Plots 4 5 6 Histogram Plot Details Histograms are primarily used to check the population of data within a given range of values Histograms allow a large number of s
90. X2 R as shown below Template Designer x naj tt gt a i 9 Template Name Sample Letter y E Border Lines Fields Labels Graphics Y Show Border Lines Page Setup Duplicate Al la 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 62 Chapter 3 AquaChem Menu Commands File Menu Creating Fields The next two tabs in the template designer are OE Fields and Labels These provide options for DefautUSLeter ad adding text to the template The fields tab is used to create position and label the Text fields Beside each field there will be a corresponding label Border Lines Fields Labels Graphics Description x The Text fields are the items which will show up when you load the template into the print preview window and will be blank and prompt you to enter the specific details To create a new Field e Click button and a new Field will be Page Setup Duplicate created with the name new Field e Enter a unique name for the field e Enter the appropriate page coordinates for the field the position refers to the page coordina
91. _Depth for one or more samples 155 in your database You may then plot the Depth on the Y Axis against any measured parameter on the X Axis 4 5 3 Durov Plot 156 The trilinear Durov plot is based on the percentage of major ion milliequivalents An example of Durov plot and the corresponding Durov Plot Options dialogue is shown in the figure below Durow Plot Options Parameters Title Symbols Legend Cations Anions Parameter Factor Parameter Factor ca E e ff Na An Heos An MV Grid M Labeled Ticks A Axis Titles A Apply OK Cancel In the Durov Plot Options dialogue 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 specify the parameters for the upper triangle Default settings are the major anions Cl S04 and HCO3 however any other parameters can be selected Data from poorly concentrated parameters can be multiplied by a common factor to prevent data point accumulation on a base line Type the multiplication Factor in the field beside the parameter The Cations and Anions values are plotted on two separate triangular plots and the data points are projected onto a square grid at the base of each triangle The Durov plot is an alternative to the Piper plot which is described later in this chapter Since the
92. a regression analysis on all the data or on a selected 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 it on the graph as well Equation Tab Under the Equation tab the equation of the straight line is displayed If the equation is calculated by the regression routine rather than entered manually the corr coeff r is displayed in the Formula frame The linear regression analysis can be performed on All active samples in the sample list on Selected samples or on the defined groups of samples To calculate and plot a line on the graph e Click the button and Line1 will appear in the list of lines more than one line can be plotted on each graph e Choose whether you want to calculate the linear regression using All samples Selected samples or a selected group of samples e Click the Calculate button to calculate the equation of the line through the selected data points Plot Details 175 e The resulting formula appears in the Formula frame Descriptive Statistics including the regression coefficient for the points selected will appear in the Statistics frame below the equation Line Properties Tab The Line Properties tab allows you to select the line type thickness and color as well as the start and end coordinates of the line in the X Axis Limits frame 4 5 13 Schoeller Plot 176 Schoeller 1962
93. aChem samples 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 The scroll buttons at the bottom of the Sample Details Window can be used to scroll through the Sample Details for other samples ujaj The order of these buttons from left to right is 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 Station List xi assigned to it To assign a station to a n F 320 sample click once in this field then click E Kitchener the button which will appear near Elmira l PP Cambridge the right side of this field Alternatively you may click Samples gt Assign Station from the main menu This will load a list of available stations similar to the dialogue shown to the right side From this dialogue you may select a station directly from the list or if you have a long list of stations the Find gt featu
94. abase filename you must specify 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 El 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 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 45 A Sample List 0 Active Samples OF x ID SAMPLEID LOCATION STATIONID SAMPLE_DATE WATERTYPE 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 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 Open The Open command
95. ach entered value by clicking h 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 Chapter 7 GeoChemical Modeling with PHREEQC 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 Select Solutions 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 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
96. acter from the list of available symbols Choose a Color for the new symbol To access the color options press the ES button beside the color field and select a color from the Color palette Choose a Size for the symbol A list of font sizes can be accessed by clicking the y button from the combo box Press Apply to create the symbol Press Close and return to your sample list Now use the Samples gt Assign Symbol option to assign this symbol to the desired samples If done successfully the active samples window will display a column listing the symbol number which is assigned to each sample Auto Generate Symbols AquaChem v 4 0 includes a convenient feature that allows you to automatically create symbols based on station database parameters Press the Auto button in the Define Symbol or Line dialogue to load this option 90 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 Chapter 3 AquaChem Menu Commands In the Auto Generate Symbols dialogue you will be Auto Generate Symbols prompted to choose a parameter for which symbols O will be automatically generated The available A i ys LOCATION parameters are Station Description Parameters as TATIONID LOCATION defined in your database template For example if you choose Location as the field there will be a symbol generated fo
97. adial diagram symbols plotted on the map The minimum axes value will reflect the parameter value at the centre of the radial diagram while the maximum axes value will represent the uniform maximum parameter value at the end of each axis The minimum value 1s zero by default and the maximum value is uniform for each axis of the radial diagram The Unit field contains a selection of available concentration units for the selected parameters The Symbol Size field contains the setting for the size of the Radial diagrams plotted at each sample location Under the Legend tab of the Map Plot Options dialogue the Legend Size field contains the setting for the size of the radial plot legend as it will appear on the Map plot Map Stiff Diagram This plot will display a Stiff diagram of the selected parameters at each sample location If the Stiff Diagram is selected from Symbol Type field a schematic drawing of a sample Stiff diagram is displayed in the lower left corner of the Map Plot Options Chapter 4 Plots dialogue To view or modify the Stiff diagram display settings press the Edit button or click on Stiff Diagram tab on the Map Plot Options dialogue The parameters plotted on the Stiff diagrams are shown in the Parameter list labelled Cations and Anions By default the six major ions are included in the Stiff diagram The parameters at the top of the list will appear on the top of the Stiff diagram The order of the parameters
98. al 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 you 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 If you select to install PHREEQC I this installation will commence following the AquaChem installation Once the installation is completed you must re boot your computer for the system changes to take effect After the installation is complete and your system 5 has re booted you should see the blue WHI icon on your Desktop screen labeled AquaChem 4 0 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 navigate to the CD ROM drive e Open the Installation folder e Double click the Setup exe to initiate the installation Follow the on screen installation instructions which will lead you through the insta
99. amples to be represented on just one plot allowing for quick interpretation An example of a Histogram plot and the corresponding Histogram Plot Options dialogue is shown in the figure below Histogram Plot Options E 4 AE Histogram Plot of CL Parameter CL Units mol y A Axis Y Axis Minimum auto fauto Maximum Auto Auto Interval Auto A Auto A Minor Ticks h no Format y y Title A Frequency count Af fo C Percents Number of hits Classes Frequency counts Y Grid FilColor EE Pattem N fey 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 The following section describes some of the features and options of the Histogram plot that are not covered in the Common Plot Features section The Parameter field requires the Internal name of the parameter of interest for the Frequency Histogram The parameter of interest can be typed in directly if you know the Internal name or you can select another parameter from the measured parameters
100. amples will be labeled in the plot Scaled Symbol Size This option allows you to scale the size of plot symbols based on a user defined parameter TDS pH COND for example This allows you to add an additional parameter to your plot For example in a Scatter plot you can display information on three parameters instead of only two X Y parameters Once the parameter is selected you can choose different units for this parameter Symbol Size 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 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 Chapter 4 Plots 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 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 sa
101. and increase the number of decimal places to the desired value 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 Index A Active List Window Options 78 Aliases AquaChem Tool Bar 20 C Calculations 126 AquaChem Calculations 127 Calculators AquaChem Function 220 Decay Calculator Find Missing Major Ion 223 Formula Weight Calculator 224 Special Conversions Species Converter Unit Calculator 228 Volume Concentration Converter 224 D Database Compress 103 Create a new database 23 44 Database Parameters E Edit 70 Cop Cut 7 1 Paste 70 Replace 7 1 Export Text File 55 Visual MODFLOW format 56 F File Close 47 Export Import New Open 46 Preferences 65 Print Save Database 47 Save Database Template 47 Filter Custom Data Filter 8 1 Filter Menu Find 71 Find Duplicates 74 Open Selection Select Associate Samples or Stations 83 G Geothermometers 124 Creating 215 H Help Online Help 7 I Import Sample Data 26 48 Installing AquaChem 5 L LookUp Tables 229 Adsorption Isotherms_ 230 Degradation Rates Periodic
102. ans 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 NO 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 No then this does not necessarily signify an error it 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 Ca SO4 lt 1 can be explained by the dissolution of ferrous minerals such as pyrite This effect is often observed in mine tailings 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 75 Reliability Check 197 5 7 Rock Source Deduction The Rock Source Deduction report allows you to gain insight into the possible origin of the water sample The results a
103. any combination of measured parameters to this new group This 1s explained below Creating New Parameter Groups To create a new parameter group Press the El button beside the list of Parameter Groups In the Parameter Groups dialogue that appears press the button to add a new 1tem Parameter Groups Cations Double click on this label and type in a name Gas for this new group To delete existing Soc tons parameter groups select an item then press a the x button Organic Chemicals Once you are finished press Select AMLO race Elements Select this new parameter group from the VOC El combo box listing the available groups ra 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 button To remove parameters from the parameter group select the target parameter and press the 4 button 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 R 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 The AquaChem Database 113 Station ID Sample Code ha Vwi 3 MWw 3 92 8 5 1992 Sampling Date Date of Analyst Sample is representative for
104. 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 calculator To remove an ion from the Exchange Assemblage click on the ion you would like to remove and then press the x button Option 2 256 Chapter 7 GeoChemical Modeling with PHREEQC You may specify that the Exchange assemblage is defined to be in equilibrium with a solution 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 Assemblage 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
105. ataset Starting AquaChem 9 1 5 AquaChem Interface Layout 10 After opening an AquaChem database file a screen layout similar to the following figure will appear Main Menu Bar Parent Window Main Toolbar Stations Samples Filter Selection if SO A 6 1 1993 CA NA 504 CL HCO3 ctive 5 6 15 1994 CA NA S04 CL 6 Waterloo 7 30 1995 CA NA S04 CL HC03 Samples 7 Waterloo 7 28 1996 CA NA S04 CL 8 Waterloo 6 15 1997 CA NA 504 CL HCO3 Stati ons 9 Waterloo 8 1 1998 CA NA 504 CL HCO3 10 Kitchener 8 8 1992 C4 SO4 HCO3 A 11 Kitchener 6 8 1993 CA HC03 504 Window 12 Kitchener 6 15 1994 CA SO4 HCO3 13 Kitchener 7 25 1995 CA HCO3 504 14 Kitchener 8 2 1996 CA4 HCO3 SO4 15 Kitchener 6 6 1997 C4 HCO3 504 16 Kitchener 7 30 1998 CA HCO3 504 17 Elmira 8 1 1992 NA CA CL SO4 18 Elmira 6 5 1993 NA CA CL SO4 19 Elmira 6 12 1994 NA CA CL 504 20 Elmira 7 21 1995 NA CA CL SO4 21 Elmira 7 24 1996 NA CA CL SO4 22 Elmira 6 1 1997 NA CA CL SO4 23 Elmira 7 24 1998 NA CA CL SO4 24 Cambridge 7 15 1992 CA 504 25 Cambridge 5 25 1993 CA 504 26 Cambridge 5 23 1994 CA SO4 27 Cambridge 6 12 1995 CA 504 28 Cambridge 7 25 1996 CA 5D4 29 Cambridge 5 15 1997 CA 504 30 Cambridge 7 12 1998 CA 504 JOOOOOOOOO OOOO O00 O0 0 0 0 000000000 fa fa fu fe fe fe fe WWW 0 0 0 WM MM MY Ph fo OOOO OL Parent Window is the main AquaChem window which houses all other windows Main Menu Bar contains specific menus
106. begin uniformly decreasing the proportion of Solution 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 is Sample Mixing Report OF x i B Silberbr 3 5731772 NTP38 92 Solution 2 QF Schloss 6 23 71 NT PS6 82 Percentage of solution 1 in target solution 10 50 Solution 1 10 070 O20 050 O40 0 50 Solution 2 OO 030 050 070 060 050 314 1428 1942 24456 29 7 PE 139 208 77 346 415 ard 2351 25 02 26 53 26 04 2955 220 121 2 8682 9064 94 46 38 28 1021 Print Save Close 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 you will see the following options in the lower half of the Report options dialogue Chapter
107. bers 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 Chapter 3 AquaChem Menu Commands 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 a maximum of 255 Measured parameters 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 These parameters can be added to your database template however the values for each parameter can only be added following a PHREEQC simulation An AquaChem database may contain a maximum of 255 Modeled parameters 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 and GeoChemical Modeling with PHREEQC Bas
108. bers If this option is enabled AquaChem will use the CAS Registry number rather than the parameter name to match parameters from the import file to the database In order to use this feature the second row of the import file must contain the CAS registry number or the second column depending on the structure of the import file Also the registry number must be specified in the database parameters This feature is useful if the import file contains many organic contaminants which often are written differently and the parameter match between the database and import file is not very reliable The CAS Registry number is unique and therefore all parameter matches are effectively realized If you do not have CAS s in your file then leave this box unchecked 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 then save the Excel file as Tab Delimited Text and proceed with the import options Or you may use the ImportData txt file as a guide this file is als
109. blage PHREEQC Window Layout 247 248 The Mineral Assemblage option lets you convert an analysis expressed as weight percent to mmol l porewater Simply select a mineral from the combo box and specify a Weight Press Calculate and the amount of mols will be calculated Aquifer Properties Conversion Surface Complexation Exchange Capacity Mineral Assemblage FMW a 10 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 Chapter 7 GeoChemical Modeling with PHREEQC 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 Linear Change from 25 to fioo in fio Steps List of Steps The Reaction Temperature tab provides options for specifying the desired temperature settings 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 cours
110. by selecting e button and Yes No from the combo box You may also select the alternative units a default parameter group and enable disable guideline exceedances to activate or Sample Detail Options Analysis Functions Highlight Exceedences deactivate this option You may show or hide the following columns Comment allows you to add a comment for each measured value Protocol protocol used for sample measurement MDL maximum detectable limit Precision precision of measurement Alternative unit displays an alternate unit e g meq L when a value is expressed in mg L If one or all of these parameters are not needed you may hide the respective columns from the Sample Details window 79 Under the Functions tab shown on the Sample Detail Options right you may edit the settings of the Analysis Functions calculations which appear under the n i Tie Calculated tab in the Sample Details E Simal Calen 2 window These options allow you to calc TDS TDS 2 control the appearance of the Calculated 1001 ne 1 fields The names of the Calculated ra M TED l parameters can be edited under the Title ae Ate cate Alco nel Cac03 2 column The units and number of decimal Carb Hardness Carb Hardness meq 2 gt PEES places for the Calculated values can also be adjusted The order of the calculated parameters can be arranged using the al as and arrows Functions can also be added or removed using
111. calculation Double click on the cell in the upper left corner Cell A1 and the Cell dialogue as shown below will appear Type Text Span nest lo cells Alignment Left justify Text Cancel This dialogue allows you to control the contents 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 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 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 Chapter 5 Reports Span next This option is 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
112. category Measured Calculated Modeled and Thermometers Then highlight the new parameter from the list and press the Select button This parameter will replace the existing plot parameter Most of the parameter fields can also accommodate operators and functions e g Na K or Na Cl Simply enter these functions manually into the parameter field However multiple parameters e g Na Cl are not accepted NOTE The parameters category may be pre defined for some plots Also some plots have pre defined parameters which cannot be modified As such the parameter field for these plots will be greyed out and will be read only Once you are finished press the Close button to return to the plot options dialogue 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 Interval 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 Minor Ticks Defines the number of minor ticks between each of the labelled ticks The default
113. ce you have finished this step your display should be similar to the one shown 215 Report Designer x Reports Edit Preview SAMPLEID SAMPLE_DAT LOCATION mg L mg L C ma l CL CL mal MGimg l 504 504 ma NAfmg l HCO3 HCO3 ma l Sum Cations 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 Ion Balance ee Cell B13 Function Value from the combo box beside cell Type Left Justify from the Alignment field Select Sum of Anions from the combo box beside Function OK e Cell D13 Function Value from the combo box beside cell Type Select Sum of Cations from the combo box beside Function OK ee Cell B14 Function Value from the combo box beside cell Type 216 Chapter 5 Reports Report Designer E N Electroneutrality from the combo box beside Function 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 Raion tt e Span next fo cells Alignment Fight justify gt 7 yifa FF Unit Format auto Delete OF Cancel se Cell B18 Select Ratio from the combo box beside cell Type Na for the first parameter Cl for the second right parameter lt mg l for th
114. ch there is an unlimited number of symbols that you can use for your database Under the Connecting Line tab you can snmma select Style Width and Color Each symbol 1s associated with a particular line style 3 wes e Co none Dot Width o1 Points This line style the width of the line and the Solid DashDot line color can be customized for each CA Paseo as cee Mm 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 Apply Close Click Apply to save changes you made to the symbols To return to the main AquaChem window press the Close button Creating New Symbols Follow the instructions below to create a new symbol Stations Samples Menu 89 Define Symbol or Line Symbol Group Default bi Symbol Hame on Legend Auto Select All Unselect All Bl ajz x W Identity Samples Symbol Connecting Line Color MN El Size 12 Symbol Preview Apply Close Select a Symbol Group from the combo box at the top of this dialogue Press the button and a new field will be added to the list of symbols Enter a name for the new symbol Then press the lt Enter gt key on your keyboard to accept the new name Define the symbol properties in the bottom section of this dialogue Choose a symbol char
115. ch includes some of 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 as Tab Delimited Text and proceed with the import options 2 1 1 Importing Data To import sample data into your AquaChem database please follow these steps File from the main menu and then select Import E El button beside the File field to locate the source file ImportData txt located in the CA4quaChem40 directory If necessary browse to your AquaChem installation folder to locate this file Open cd 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 eo in the Delimiter field and select Tab from the combo box You should now see the ImportData Txt file name in the File field and a preview of file in the lower half of the dialogue as shown below 26 Chapter 2 Getting Started Import Options Datasource File CMAgquachenddslmportD ata TT Format Settings Delimiter Check for existing Samples Use CAS Registry Number ta match parameters Row 2 Fea eae e Wace zandy till J Ar 992 ad2411 2 481 E Waterloo sarndy till 67171953 pasri 2 4814 Waterloo sandy till 6 15 1994 Ba2711 2 4814 Waterloo sarndy till 2230199
116. concentration units for selected chemicals 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 Once you have mapped all units and parameters press the Next gt button to proceed 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 ie Unmapped Fields Import Options Unmapped Fields Previous i This dialogue allows you to enter constant values for these unmapped parameters this is optional For example if all of the imported samples belong to the same project or the same location you may fill the respective fields automatically during this step of the import 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 warning prompt 53 AquaChem 4 0 Ea 2 Do pony want to c
117. ct a Master Element Parameter for which you are interested in common examples include phosphorus silica etc e Type in a Source 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 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 S102 or H25103 For this you need to calculate the amount of S102 that holds the same amount of Silica as given in the lab analysis The data entered in the Species Converter dialogue shown above depicts an example for converting Si species Note again that the Formula is case sensitive therefore ensure that you enter Silicon as Si and not SI In addition only one level of parentheses is taken into account i e a formula such as X Y2 3 3AC will not be calculated correctly Calculators and Converters 22 6 1 8 Unit Calculator This tool performs basic unit conversions for length time volume density mass etc When you access this tool the Unit Calculator dialogue will appear as shown below Unit Calculator Capacity and Volume
118. ct the selected template settings Your Print options window should now be similar to the one seen below Creating Plots 35 Available Plots 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 type Piper plot of samples collected from 1992 to 1998 PROJECT type Demo Project PROJ type 2003 1 CLIENT type Your name or a client s name DATE type Current date NOTE The Waterloo Hydrogeologic logo shown in the bottom of the page can be easily replaced with your own company logo This can be done using the Template Designer option This option is not explored in this exercise Chapter 2 Getting Started Creating Plots Next if you have added a legend for your plot you must 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 this 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 20 Refresh button in the lower left corner to refresh the Print Preview If you have loaded the plot successfully your display should be similar to the one shown below C Schoeller 2 Print button in the lower left corner to print
119. cted template If it is your first time creating or customizing a Print Template 1t 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 Page Setup EES Paper Size Source Automatically Select bad m Orientation Margins inches Portrait Left 0 394 Right 0 394 CO Landscape Top 0 394 Bottom 0 394 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 Chapter 3 AquaChem Menu Commands File Menu You can also access your standard Windows Printer options by pressing Printer button Once you are finished press Cancel to return to the previous
120. customized in two places 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 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 Select the desired Font from the options that appears and Chapter 5 Reports Report Designer click OK This font will be applied to an entire row This is practical for assigning fonts to column headings in the report You will now proceed to define the remaining cells in the report as per the pre designed layout Edit tab from the top of the Report Designer dialogue 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 A11 Na A13 Sum Anions A14 lon Balance A16 Ratio 213 214 A18 NA CL mg L B16 mg L Cl C10 SO4 C11 HCO3 C13 Sum Cations mg L 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
121. d Values that exceed Level 2 are shaded orange and Values that exceed Level 3 are shaded yellow These flagged colors will allow you to quickly identify data that exceeds legally enforceable guidelines and also identify troublesome samples which exceed certain levels but are classified as tolerable or are aesthetic guidelines only The number of levels available is dependent on the guideline used In most cases two levels will be adequate Tolerated level Guideline level Simply choose the number of Levels that you want AquaChem to use choose from 1 2 or 3 from the combo box beside Active Levels You may then assign a name to each level Tolerated level TCL cleanup level etc Beside the Level 1 field you may enter your own label for the Level 1 criteria For example 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 Chapter 3 AquaChem Menu Commands e World Health Organization WHO Guidelines for Drinking Water Quality 3rd Edition 2003 e Canadian Council of Ministers of the Environment CCME Canadian Environmental Quality Guidelines 2002 e U S Environmental Protection Agency US EPA National Primary Drinking Water Regulations EPA 816 F 02 013 July
122. d one of the levels of the currently defined water quality standards and mark them in the open plots This 1s especially effective if you are dealing with many different parameters that might exceed the guidelines The function Exceeds_Levl returns true if one of the concentrations of the current sample exceeds the level 1 of the active water quality standard Exceeds_Lev2 returns true if the sample contains values that exceed level 2 etc SAR Sodium Adsorption Ratio Na cs Ma e 2 SAR 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 MH 2 Ca Meg x 100 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 Chapter 3 AquaChem Menu Commands Calculated TOC Calculated Total organic carbon Sum of carbon present in ug L mg L or g L in all organic parameters Therefore carbon from HCO3 CO 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 zZ 180 Average infiltration height as a function of oxygen 18 isotopic composition Coefficients are valid only for a very limit
123. 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 Chapter 4 Plots 4 5 4 Geothermometer Plot 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 the quality of the calculated temperature if you have precise 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 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 reliabl
124. de Compare Samples Correlation Matrix Mix Samples Water Quality Standards Reliability Check Rock Source Deduction and Statistics 205 206 The user defined reports ex Sample Summary can be modified using the Report Designer Using the Report Designer you may design and customize up 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 Sample Summary report General Features When you select Reports from the main menu and then Report Designer the following dialogue will appear The Report Designer dialogue is separated into three tabs Reports Edit and Preview Report Designer Reports Edit Preview P Dwicae Sample Summary Description f ample Summary Template none z Number of Rows 42 Number of Columns le Default Font Arial 12 A Save Close Reports 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 Preview Chapter 5 Reports This tab provides you with a preview of the selected report You will also find the following buttons in the Report Designer dialogue The up arrow button allows
125. de 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 supported files are not opened resulting in possible corruption or data loss However it is still possible to view edit an AquaChem database file using MS Access Simply launch MSAccess and open this database file using the File gt Open command It is recommended that you first make a back up of your database file before modifying it in MSAccess 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 AquaChem40 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 Th
126. dialogue 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 El button to load the list of Templates e Click HE button to create a new template e Enter aname 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 Border Lines The first tab in the template designer dialogue is Border 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 The Show Border check box shows hides a page border To create a new Line Template Name e Click button and a new Line will be Sample Letter pape created with the name new Line Border Lines Fields Labels Graphics I Show Border e Double click in the Name field and enter a unique name for the new line e g Line2
127. displayed with the maximum diameter The inside circle will have a radius r between zero and the specified maximum radius R R Maximum radius for the internal circle Value value for this sample for the selected parameter Maximum Value Maximum value above which the full internal circle is drawn Inside Radius Value Maximum Value TR 2 The Pie charts will be titled automatically using the parameters defined in the Preferences section To enter a new plot title simply delete the Title and enter the new text To change the automatic title settings see the File gt Preferences section in Chapter 3 of this manual Plot Details 171 4 5 10 Piper Plot 172 The Piper plot is useful for showing 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 Piper Plot Options SA Piper 1 Parameters Title Symbols Leaend Cations Anions Parameter Factor Parameter Factor mh fe fh je Jf foo J fh he Jf hor J IV Grid M Labeled Ticks A Axis Titles A Legend A MUA y MIN OZ i ON Apply OK Cancel In Piper plots 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 meq l are set equal to 100 The data points in the two triangles are then projected onto the diamond grid The pr
128. ds In this frame you can specify the set of Water Quality Standards to be used for the current database in AquaChem Aquachem 4 0 allows you to define multiple guideline levels however only one set can be used at one time 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 In here 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 Chapter 3 AquaChem Menu Commands File Menu 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 f Scatter Active Plots This allows you to activate Schoeller deactivate the plots which appear in the Plots Stiff menu main toolbar Active Plots are indicated Temary by the presence of a checkmark beside the plot Time series Multiple Parameters Bv default all plots are active Time Series Multiple Stations A all p Symbol Font In the upper right frame of this dialogue you will see options for the Symbol Font AquaChem now uses 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
129. dynamic Database phreeqc dat and the PHREEQC Executable phreeqc exe files These files are required for running PHREEQC simulations a Files and Folders Thermodynamic Database C Aquachem40 PHREEGC dat E PHREEGC Executable C WAquachem40 PHREEGC exe el Executable for USGS Graphical User Interface PHREEQCI or PHREEGE for Windows C Program Files US GS Phreege Interactive 2 8 phreegc exe El Under the Files and Folders frame press E 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 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 PHREEQCL exe file or the PHREEQC for Windows executable if this component is installed To change the directories for these files press the El 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 C AquaChem40 Once you are finished click Save then Close You are now ready to run PHREEQC Alkalinity There are two options for calculating alkalinity for use in PHREEQC 69 Alkalinity Calculated COS HCO3 H2C03 Database Parameter as f mg l CacO3 e Alkalinity is Calculated as
130. e Cambridge Cambridge Cambridge Cambridge Cambridge Cambridge 1 1 1 1 1 1 8 8 1992 Miw 3 6 8 1993 Miw 3 6 15 1994 MW 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 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 Ow 4 5 23 1994 O W 4 6 12 1995 OW 4 7 25 1996 O W 4 5 15 1997 OW 4 711211998 Ow 4 E 5 CA 504 HC03 CA HC03 504 CA 504 HC03 CA HC03 504 CA HC03 504 CA HC03 504 CA HC03 504 NA CA CL 504 NA CA CL 504 NA CA CL 504 NA CA CL 504 NA CA CL 504 NA CA CL 504 NA CA CL 504 CA 504 CA 504 CA 504 CA 504 CA 504 CA 504 CA 504 CL HCO3 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 lt Samples from the main menu and then select Assign Symbol from the main menu or use the Assign Symbol icon in the tool bar The Assign Symbol dialogue will list the available Symbol group names and the corresponding symbol as defined earlier Symbol Assign Creating a New Database 06 Waterloo Assign Symbol 01 Default 06 Waterloo OF Kitchener 08 Elmira 09 Cambridge Assign Close 31 Close You will now assign symbols to the next group of samples Select the samples from the MW 3 Station Kitchener Samples 8 to 14 Samples and then
131. e or that the parameter is written 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 must be linked manually using the steps below Import Options Match Parameters Col Source File Source Unit Aquachem Factor SamplelD SAMPLEID LOCATION m3h OO eY o m 8 Elevation mfa IET p may may 14 Na mar m 4 STATIONID SAMPLE_DATE GEOLOGY Y x ELEVATION PH 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 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 text 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 Chapter 3 AquaChem Menu Commands File Menu source file correctly prior to importing you can save some time in this step AquaChem allows you to select variable
132. 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 the field and insert an appropriate molecular weight according to the Periodic Table of Elements You may also use the Formula Weight Calculator tool to determine the FMW Cations and Anions must be accompanied by their Valence which can be a positive or negative number The Format field is set to Auto by default To choose a Format Fl new display format for a parameter click once in the Format field and then press the E button and you will l i Decimal see the dialogue as shown on the right hand side A Scientic f The Format options allow you to specify the number of ie F Decimal places for measured parameters and specify 1f 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 pa
133. e Designer dialogue Click BB button to add a new item to the template e Click x button to delete the z age Setup Duplicate curren 1ghlighted item Note that the buttons are common to each tab For example if you are in the Border Lines tab and you press the 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 ida load a Template Name dialogue as shown on the right It Taal displays the full list of templates currently available and Heer Ai will allow you to create and name new templates In the Template Name dialogue e Click 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 x the appropriate field then enter a new text label Once you are finished in this dialogue press Close 59 60 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 coordinates correspond to your mouse cursor location and can help you in the placement of starting and end points The Duplicate 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 sele
134. e Hide Non Detects group will hide all parameters for which there is no data recorded and display only those samples which have measured values For Measured Parameters you may also right mouse click on a parameter in order to view the Parameter Details The Parameter Details displays all the 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 The data in the Modeled tab is obtained from PHREEQC simulations as such there w1ll be no values for Modeled Parameters when you build a new database There are three ways in which you can copy PHREEQC results into the Modeled tab 1 You may click the PHREELIE button at the bottom of the window and PHREEQC will calculate the Saturation Indices for the available Modeled Parameters This will be done only for the selected sample 2 You may select multiple samples in the Active Samples list and use the menu option Tools gt Modeling gt Calculate Sat Indices and Activities 3 You may manually create a PHREEQC input file using the PHREEQC Basic option under the Tools gt Modeling menu This option is recommended only for users that are familiar with the PHREEQC Chapter 1 Introduction to AquaChem modeling program The results from the simulation must be manually inserted into your Aqu
135. e List are sorted in ascending order according to the fields listed in the second tab Order by as shown below Chapter 3 AquaChem Menu Commands View Menu This dialogue allows you to specify the Sort options for your active list The active list will be ordered based on the first top field which is defined in this tab The list will then be further sorted based on the second field in this dialogue and so forth To move fields in this dialogue use the al or buttons To add or remove fields use the or buttons To change the existing fields double click on an existing field select a Sample List Options Fields Order by STATIONID new field from the combo box and press lt Enter gt on your keyboard to accept the changes 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 its 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 Details window is active click Options from the View menu to access the Sample Details Options dialogue as shown on the right Under the Analysis tab you can edit the settings of the Sample Details window specifically the Measured parameters tab Fields can be turned on or off
136. e Run a PHREEQC Advanced Simulation 219 6 1 Calculators and Converters 6 1 1 AquaChem Function This tool allows you to quickly calculate any of the AquaChem 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 Pr Active Samples list Then select Calculators gt Sample 7 20 95 AquaChem Function from the Tools menu and Sum of Anions dialogue will appear as shown to the right side Description Sum of Anions mgl In this dialogue you can see a Description of the function and the function units By clicking on the down arrow key choose a function and Besut 23388 meql then Format you will see the resulting value displayed in the Result field 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 6 1 2 Decay Calculator 220 The Decay Calculator allows you to calculate the concentration of a contaminant following a specified time of decay or the time to reach a specified concentration Degradation rates of contaminants are usually given as half lifes 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
137. e SG OC y os oe eee aes ects A tsi A 22 AA A aaa aar SE a ae Seine aie aes Bae ee 228 LookUp able we tee eee heehee tae ewe a A 229 DesradationikRales sesion ira bebe ets hee ees pao was 229 PHREEOC TRAS Sa tarima hy bat wees end ace odes baw eae ee ate ea 230 Penod bye AAA A em E RE 230 NASOLPHON T SONES di aa A 230 Modelni st a e EOS 230 Calculate Saturation Indices and Activities oooooooooo ooo ooo oo 22 Calculate PE AE ASA E E E 234 IE AAEE A EE A eel EAEE AE EEEE Gtk EE E EEE E E A A A E A 234 Cue Eeer teaa aa ta drama dirias 235 PHIREE OC Basic oras A ida E A ar a 236 PHREEQC Advanced nesesita 237 PHAREBEOC IItSTaCcUNes 2 20 at ES AAA A E AAA 238 PHREE OC TO Wild WS sia ds A asa 239 7 GeoChemical Modeling with PHREEOC Basic 241 AquaChem Interface to PHREEOC ooooooooooooocccomoo ooo 241 Preferences tor PARECE EA AA aaa 242 The PHREEQC Thermodynamic Database Limk oooooooooo o 243 PHREEQC Window Layouts iria tia 244 Es cl MA O O II Goes Oe 246 SUCE Complex OM eya nos RAE Ra a 246 Exchange Capacitan iia BA oe Sees did 247 Mineral Assemblages fa taki ie Peer Clete ee Chae WOE eka et bee ned eked ae 247 Cene lera een et A aac eee elm ee ee eaten To ae 248 Reaction Temperatutes tacita ad atthe wa mots Chelly Gusset ira Geter ee 249 Selected OWIE oie arr nE E ania nea ON 249 O O a gs pe Od det ays BAe a a E r E a E Ah ws Ok aaa 250 Creating PHREEOC Input Biles oie c5o oaieee boo
138. e Save Selection command saves the currently selected list of samples or stations to your project 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 Filter Menu 83 Save Selection Open Selection This command allows you to retrieve a previously saved data selection Open Selection 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 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 2 Sample List 7 Active Samples Stations Samples Filter Selection Po y Waterloo Samples AA lt Edit Selection List TERTYPE SYMBOL REP Ma 504 CI Invert Selection H Ha SO4 ClHCO3 22301995 Ca Ma 504 CI HCO3 7228 1996 Ca Ma 504 CI HCO3 6191997 Ca Na 504 C HCO3 9141998 Ca Na 504 C HCOS NOTE Saved selection files can only be opened in the database in which they were created 84 Chapter 3 AquaChem Menu Commands 3 5 Stations Samples Menu The next menu item is Stations or Samples This menu is automatically updated to reflect the current mode in AquaChem If the Samples tab is selected in your list or if you have a Sample Details w
139. e following dialogue should appear Chapter 3 AquaChem Menu Commands SA Database Parameter Details AAA ATA Station Code ID identifying each Station A Auto ELEVATION 2 2 5 21 Compress 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 z The Save button will save any changes you make to your database ave The Close button will close the Database options dialogue and return lez you to the main AquaChem window 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 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 Compress LEE The Database dialogue contains several tabs Each tab controls the internal options for the database which include e Parameters The AquaChem Database 103 e Parameter Groups e Aliases e Lookup Tables e Water Quality Standards e Ranges e Thermometers and e Calculation
140. e font options for this label To modify an existing Label select the 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 Labels from the template Creating Graphics The Graphics tab in the template designer dialogue allows you to import company logo graphics into the template design Chapter 3 AquaChem Menu Commands You may set the position of the image on the page ae eae and specify the size as it will appear on the page Default US Letter ad Each of the default Print Templates has been designed to accommodate an imported bitmap image of your company logo or your client s logo WHI Logo z x or any bitmap image AquaChem currently supports only bitmap image files filename BMP as the graphics format Border Lines Fields Labels Graphics To import a new bitmap image file e Click button and a new Graphics entry will be created with the name new ra are Picture sta SS e Enter a Name for the new graphics e Click once in the File field and a El 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 refe
141. e 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 Selected Output The Selected Output tab allows you to access the various output details to include in the standard PHREEQC results output file PQO file extension PHREEQC will generate an output file every time you run a simulation However this file is very detailed and may contain more information than you need to solve a particular problem This tab lets you create a customized simulation results file containing simulation data for only the parameters in which you are interested The options available under the Selected Output dialogue are shown in the figure below PHREEQC Window Layout 249 General Reaction Temperature Selected Output Totals Activities Molalities C Aragonite C Aragonite Dolomite L Dolomite C Siderite C Siderite LCI Ahodochrosite CI Ahodochrosite C Strontianite C Strontianite Auto Select all parameters indices that can be imported back to the database after the simulation using the PHREEG C import utility 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 The Auto button will automatically select only the modeled parameters which you have defined in your database When
142. e parameters which are used for the plot the plot axes maximum and minimum values axis titles fonts and display formats The Axes Parameters tab has several buttons and functions which are common for most but not all plot types 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 x The delete button will remove the selected parameter from the plot parameters list The up arrow button allows you to shift the selected parameter upwards in the list of parameters LA The down arrow button allows you to shift the selected parameter downwards in the list of parameters 4 A The font button allows you to edit the font for the current text item 1 e plot Al title axis title labels and intervals This button will load Parameters dialogue with the parameters list read from E your database template as shown and described below Chapter 4 Plots Parameters Most Plot Options dialogues have several fields for assigning z chemical or physical parameters These parameters can be Measured aues E typed directly into the text fields or selected from the Parameters dialogue right From the top of the Parameters dialogue you can choose the parameters
143. e 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 Plot the chemistry versus the formation temperature for samples produced from a borehole 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 commonly used geothermometers An example of a Geothermometer plot and the corresponding Geothermometer Plot Options dialogue is shown in the figure below Plot Details 157 Geothermometer Settings E Parameters Title Symbols Leaend Log K 1000 T bis Y Bis Axes start Ie fo Legend Axes end 4 3 6 Elmira Labeled ticks 0 4 A 0 6 a Minor Ticks E E ap 18 Format y y OQ cA Title Too rx Al flog si02 A gt 242 Thermometer List SIOZ QZ SL K MG GIG83 NA LI KA89 y Y Show Grid 2 2 4 28 3 2 3 6 4 T1000 Ck Set Default Apply OK Cancel The following section describes some of the features and options of the Geothermometer Plot that are not covered in the Common Plot Features section Geothermometers are generally expressed by the formula 1000 a Ke ee ado where x is the SiO concentrati
144. e 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 246 Chapter 7 GeoChemical Modeling with PHREEQC Aquifer Properties Conversion Weight Fe E hydrous ferro osides of total iron Gram formula weight for oxides Sites mol ferous iron mol Surface sites Porewater Mass of ferrous iron g Exchange Capacity The Cation Exchange Capacity CEC is normally expressed as meq 100g If you know this 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 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 Aquifer Properties Conversion Weight clay minerals Weight organic matter lo 1 lo Clay fraction consists mainly of CEC Estimated CEC 0 7 clay 3 5x C f CEC meg 100g aquifer rack lo CEC meq Porewater lo Calculate Mineral Assem
145. e units 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 This concludes the steps required to design a report 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 217 218 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 The following LookUp Tables are available e Degradation Rates e PHREEOC Phases e Periodic Table e Adsorption Isotherms Finally under the Modeling options you may e Calculate Saturation Indices and Activities e Calculate pH e Calculate Eh e Run a PHREEQC Basic Simulation
146. e will have a proportionally smaller radius Under the Legend tab of the Map Plot Options dialogue you may adjust the Legend Size for the pie chart as it will appear on the map plot 167 168 Map Radial Diagram This plot will display a Radial Diagram of the selected parameters at each sample location If the Radial Diagram is selected from Symbol Type field a schematic drawing of a sample radial plot is displayed in the lower left corner of the Map Plot Options dialogue To view or modify the radial plot display settings press the Edit button or click on Radial Diagram tab on the Map Plot Options dialogue The parameters plotted on the Radial diagram are shown in the Parameters list on left side of the dialogue The parameters are plotted in counter clockwise order where the first parameter in the list starts at the three o clock axis position The order of the parameters in the list box can be modified by selecting the parameter and using the or buttons to move the position of the selected parameter Additional parameters can be added to the list by pressing the button and choosing a parameter from the available list 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 In the Axes field the Minimum and Maximum axes values will apply for all R
147. ect 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 4 42 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 options 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 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 43 settings etc but does not contain sample or station data When
148. ective installation resides 237 PHREEOC 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 _ Oy ES File Edt View Options Window Help lej xj E e c Initial conditions LA x j c Forward and inverse modeling E Gy lt gt amp A K I M SOLUTION 10 10 E 453 Input files units mg l 2 4 PHRin tmp pH 0 00 6 1 Simulation 1 pe 4 000 ef J Simulation 2 temp 14 Li 0 08 Wa 50 E 2 Ca 256 Moy 19 Fe 0 3 Mn O 29 Cl 46 5 365 Si 15 Alkalinity 463 as Hcos SELECTED OUTPUT file D aquaChem4O PHRSe lout tmp Simulation false atate s0 lution distance false true false time false aten true Input A Erors wamings Any sample s which are selected in your active list will be used as initial solutions when you load the PHREEQC I program You may select individual or multiple samples in your active samples list From this point you may then use the full features which 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 manual entry NOTE Before using PHREEQC I you must ensure that you have defined the
149. ects GWC_coupled phreeqc 1 2 Uninstalling AquaChem There may be instances where you will need to uninstall remove AquaChem from your system i e 1f the software is to be transferred to another computer or you need to reinstall on the current computer To uninstall AquaChem e Locate the Add Remove Programs option in your Windows Control Panel e Select AquaChem 4 0 as the program to be removed e Follow the on screen instructions e Once you are finished re boot your system to ensure all system files are updated 1 3 On Line Help This manual is supplied to you 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 7 1 4 Starting AquaChem 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 WHI Software Aquachem 4 0 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 C lesktop My Documents l LH Y Computer an i File name zl fe a Files of type Database files qe Cancel My Network F Ej aae eea Zz hd
150. ed 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 The AquaChem Database 127 128 The functions such as hardness ion balance etc are hardwired to AquaChem as such it is not possible to change the parameters involved in these calculations You may however edit the name of the function or activate or 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 F g mg L CaCO3 you may specify the default unit Albergo Sample is representative for this site Measured Calculated Modeled Description Station SAR CI To edit the name of the function press View gt Options when the Sample Details window 1s active and edit the options under the Functions tab F E 5 5 TOS mgl SAR H z T T 1 001 AquaChem includes a
151. ed des Be bee Sa oe tee Oa a iaa da eet head 92 Plot MIEDO ne fo GSR ras be et lS Iw OE See 93 NS y as gusty ata oe aise O Sis EE wth ea Gm eee emai 93 Open COMMOUTANON hxc fax ni ai an Ita Aloha a Gets aya ea est 93 Save CONH UTON 2 re A ete E ace Mim age A as cee Barbus Ma Gite e Eales 93 Save Plot Dateie aia ef here s sie lal Se saan a Atallah Gee Gums ed elated xl sine B N sy SU dae RON 93 CHOSE AL PIONS 1 ince Ot htt ei ce A yet oe don dat aces 93 Detine svi OOM Or Lines acc esas Picts dig tes hes awe ee ayers we oe Ra eee Siw os os 93 SHOW Sample Dalkeith tana Marti ag beds ase 93 dently POC D alas 1 ok pcre ter acca REA Hae Maen CAAA Kae BGR Hass 94 Reports MED A ai 95 Compare Samples es a a di ad ld 95 Core lati Ont Wat iss cto lo ria ta a a al ias denia 95 NX SAMPLES A E AT eae ee A Caen Camus eames ta Rie went 95 Water Quality Standards sins tlds ta dae tae Cadet dad Saad aad wad ase deena ide 96 PRA ETC GC Olen toh Grn ak tie to A E ee ec ee ae a 96 Rock Source Deducciones es 96 O ee a era eich ae ep III A ee lite vats E A ected Io 96 Sample SUMMALY AAA RARO ESA AT e ddan AR hese AR 96 G o Te PANO TMS LETS 5 escasa aa lada ad o 96 TSOLODES Ea is SS ER A a he od Gs 96 Report Destonet sn e E A A ie ie wae ee a E 96 Foo MICH ax ab a bh ak Sat a aw ee Ghee oe rate oe tn a a ee ie 97 C aeuo Sse paca tata cl ae a ae de aa ad am ead iia eta aca 97 LOU TAE bate ta ala ld calida dalt 98 A a ane a hae Meaty he Is ths bes heh teres ici
152. ed 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 The criterion for determining if an ion is major is normally 10 however in some places 12 5 is more common This option allows you to enter a new value for the major ions calculations definition This will influence the water type calculation which is based on the major ions Water type 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 WaterType string e g Ca Mg HCO2 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 Functions The Functions frame lists all of the internal calculations perform
153. ed version of your site map The start and end coordinates Minimum and Maximum of the base map are automatically displayed after you have imported the DXF base map file the coordinates are read from the DXF file You may edit the Minimum and Maximum to Zoom in on part of your base map Since each station in the database is referenced with X and Y coordinates the range specified in the Axes frame will determine which corresponding stations will be plotted on the graph If the coordinate locations of the station does not correspond to the coordinate dimensions of the basemap none of the samples associated with these stations will appear on the Map plot The Symbols tab in the Map Plot Options dialogue allows you to choose from a selection of six different symbol types for each sample location 164 Chapter 4 Plots Plot Details Map Plot Options Axes Title Symbols Pie Chart Legend Edit Symbole F Display Selected Samples only Symbol Label Parameter none A F Label selected samples only Symbol Type Pie Chart Pie Chart Radial Diagram Stiff Diagram Set Default e Plain Symbol e Proportional Size e Proportional Greyscale e Pie Chart e Radial Diagram e Stiff Diagram An example of a Map Plot with Pie charts as sample symbols is shown below 2115160 5188502 53175 5565 Sher Sede Am 165 166 The following section describes the various symbol types and the display op
154. ed zone and must be established using empirical data This also requires the coefficients of the equations which describe the altitude and temperature isotope relation T 1SO Average temperature of infiltration zone as a function of oxygen 18 isotopic composition Coefficients are valid only for a very limited zone and must be established using empirical data This also requires the coefficients of the equations which describe the altitude and temperature isotope relation T 2H Average temperature of infiltration zone as a function of deuterium Coefficients are valid only for a very limited zone This also requires the coefficients of the equations which describe the altitude and temperature isotope relation Z 2H Average infiltration height as a function of deuterium Coefficients are valid only fora very limited zone This also requires the coefficients of the equations which describe the altitude and temperature isotope relation Temperature Z Estimated Temperature for a given depth and geothermal gradient Temp gt H H20 1 Enthalpy of liquid water as a function of temperature 1 This is a polynomial function The AquaChem Database 131 132 Temp enth water value a 1 a 2 t a 3 t 2 a 4 t 3 a 5 t 4 a 6 t 5 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
155. eft 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 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 The Column description allows you to modify the column headings as they will appear in the table 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 Chapter 3 AquaChem Menu Commands 3 11 5 Water Quality Standards The Water Quality Standards options are available under the fifth tab in the Database dialogue as shown below na Database Parameters Parameter Groups Aliases Lookup Tables Water Quality Standards Ranges Thermometers Calculations Water Quality Standard wHo Guidelines 2003 y E Import water quality standards from File Unit ML Comments _D m m3h mi ma uS cm E Compress Save Close 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 individ
156. ent 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 or view the Default table view or Contaminants 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 spreadsheet It is best to customize your spreadsheet first before loading data into it Table Yiew Settings Settings Deta O ti s Faral Samples as Rows i Show Exceedences Col Title Decimals 1 SAMPLEID Sample ID SAMPLE_DATE Sampling Date STATIONID Station ID Temperature Calcium Chloride Carbonate El Conductivity Boron Carbonate Bicarbonate Magnesium Ma Nitrate pH Delete Save Save As OF Close The Table View Settings dialogue 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 The Format may be set to Sample as Rows standard or Sample as Columns the latter gives a better overview if the spreadsheet contains only a few samples 75 76 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 2
157. eport Designer as such you have the option to modify the appearance of this report including the layout available 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 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 203 SA Sample Summary u gian ai a F Show fields i 4 gt ul Close The report window for user defined reports as shown in the figure above has a few more options available at the bottom of the report window Ma 23 pim a The Scroll arrows are only available when you have a report that contains multiple pages The page count B sels shows the current page number out of the total number of pages available The Zoom magnifying button allows you to change the zoom size of the window a i When you press the down arrow beside the magnifying glass you Whole Page will see several window size options Simply choose the desired Se in th zoom size and the preview window should be automatically pee Pa refreshed T
158. ers 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 it 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 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 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 examp
159. ers can include ratios sums or differences Na Cl Ca Mg Cl SO4 Simply manually enter these operators in the parameter field Chapter 4 Plots 4 5 14 Stiff Plot Plot Details 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 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 Seiad fz Stiff Sample MW 1 92 1 ID SAMPLEID LOCATION GEOLOGY STATIONID WATERT 1 MYWw 1 92 Waterloo sandy till M1 Ca Na SO MwW 1 92 8 1511992 HA CL hi HCOS Maximum 7 med CA Interval hs Al i 1 1 a i IV Axes Labels A 20 16 12 8 4 4 8 12 16 20 meql JV Show X 4xis 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 The Sample field identifies the active sample s associated with the plot optio
160. ess 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 2H 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 for 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 126 Chapter 3 AquaChem Menu Commands the user to estimate the subsurface temperature of waters produced by a borehole if the depth of the inflow zone is known This temperature is then compar
161. eter names AquaChem will automatically read through all parameters first and prompt a message if a duplicate parameter is located If this occurs simply enter a new unique name for the duplicate parameter In addition your v 3 7 project may be missing some parameters which are required in a v 4 0 database If so you will be prompted to create these mandatory parameters in the v 4 0 project Click Yes to create these mandatory parameters After this opening of the project should proceed successfully Once you have opened the v 3 7 project you will see that a StationID has been assigned to each of your samples AquaChem will create the StationID from a combination of the Site and Location fields from your v 3 7 project these fields will be separated by a period For example your StationID will be Site Location ex MW 1 Waterloo In AquaChem v 4 0 the Site field has been replaced by a Station Name field NOTE When opening a database from v 3 7 please ensure that each of the following files reside within the same project folder Filename HC3 Filename CFG and Filename MSK Data sets from AquaChem v 3 6 cannot be imported directly into v 4 0 due to different data structures and numeric date formats In order to open a data set from v 3 6 first export your dataset out to a text file using the File gt Export ASCII command in v 3 6 Then open AquaChem version 4 0 create a new database and use the File gt Import command to load in this d
162. ew text To change the automatic title settings see the File gt Preferences section in Chapter 3 of this manual 4 5 12 Scatter Plot 174 X Y Scatter plots are the most simple approach to interpreting hydrochemical data Multiple plots of single ion relationships and parameters that show significant correlations can be easily created and regression analyses can be quickly performed to obtain average molal ratios for all data or for selected groups of data An example of the Scatter plot and the corresponding Scatter Plot Options dialogue is shown in the figure below Scatter Plot Options xj SA Scatter Na Cl 21 Axes Title Symbols Legend Axis Y Axis Parameters Cond E eL o ES Minimum booo fo Maximum 20000 7000 ooo Labeled Ticks foo A fisoo A Minor Ticks ho Format y y Title Cona Al Cl mon A Log Scale C E Unit mat y 7 Show Grid Chapter 4 Plots In the Axes tab the Log Scale check box allows you to change the scale of the X and Y axis to log scale This is often used when you have parameter values that range through several orders of magnitude Under the Symbols tab the Edit Lines button opens the Lines dialogue as shown below Equation Line Properties Linear Regression Formula ca Yp xp ele Defa MW Formula A cted ult 1 x Iculat Calculate i TEE Tai TE The Lines options allow you to perform
163. ey 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 isotopic 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 Lloyd J W and Heathcote J A 1985 Natural inorganic hydrochemistry in relation to groundwater An Introduction Oxford Clarendon Press References 212 McCulloh Eds Thermal History of Sedimentary Basins Methods and Case Histories Springer Verlag pp 99 117 Nordstro
164. f 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 is recommended for 40 or less measurements and 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 the data is ordered by sampling date xy x x where x is the measured value on occasion i Second record the signs of each of the N possible differences x x where i gt 1 For example let sgn x x 11f x x gt 0 Oif x x 0 201 202 at x x lt 0 The Mann Kendall statistic is then computed as n 1 NU gt gt sgn x xj i 1 i k 1 which is the number of positive differences minus the number of negative differences If S 0 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 0 then there is an increasing trend indicating concentration is increasing over the time interval A two sided test for either increasing or decreasing trend can also be obtained using probability values For n gt 10 then
165. ferent samples An example of the Radial plot and the corresponding Radial Plot Options dialogue is shown in the figure below Radial Plot Options E 3 Radial Sample MW 1 92 3 ID SAMPLEID LOCATION GEOLOGY STATIONID 1 MW 1 92 Waterloo sandy til Mw 1 811541992 Parameters Options Axes Parameters Minimum Maximum Interval Tick Format Axes Labels Unit Log Scale Grid Circles Set Default 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 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 applies to most of the graph settings that affect the appearance of the Radial plot with the exception of
166. fined pressure V volume n number of moles of the gas R universal gas constant T temperature 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 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 hd 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 lt Air button and the major components of air will be automatically added to the list with their partial pressures at bar To remove a gas from the Gas Phase Assemblage table select the gas to remove and then press the x button The Critical Pressure Initial Volume and Temperature information 1s 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 Initial Volume 1 0 liters 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 Chapter 7 GeoChemical Modeling with PHREEQC phase to equilibrate in a later simula
167. 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 1s open 1 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 e Sample Details Window contains details for the selected sample e Station Details Window contains details for the selected station Chapter 1 Introduction to AquaChem 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 for designing print templates for plots and reports e Reports loads pre defined data analysis report
168. g PHREEQC Input Files 269 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 it is recommended that you verify the contents of the input file In addition be sure to specify the output options under the Selected Output tab as shown below Create PHREEQC Input File Simulation amp Step General Reaction Temperature Selected Output Solutions 4 2 a 1723 Activities Molalities OOOOUEK SISK Saturation indices Equilibrium phases Gas phases Aragonite Aragonite Dolomite Dolomite Siderite Siderite Rhodochrosite Rhodochrosite Strontianite ha C Strontianite Auto Select all parameters indices that can be imported back to the database after the simulation using the PHREEGC import utility i Input File Output File Spreadsheet Clear Calculator Run Close 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 7 5 Viewing PHREEQC Output 270
169. g on your projects These utility tools include e Unit Calculator Converts values from one measurement unit to another for most common units categories e Formula Weight Calculator Calculates the formula weight of virtually any organic or inorganic chemical e Species Converter Converts any species into a different form This is useful to express a measured amount of a parameter as a different aqueous species when expressed in mg L e Volume Concentration Converter Converts volume concentration ppm of a specified chemical formula to mass concentration mg m3 e Special Units Converter Converts values from one measurement unit to another for measurement units such as pe Eh Alkalinity HCO3 and Conductivity us Resistivity Ohm cm e Decay Calculator Calculates the concentration of a chemical after a period of time subject to a specified decay rate or calculates the time required for a chemical to reach a specified concentration subject to specified decay rate Water Quality Standards The ability to compare the water quality data to selected water quality standards is an important process in any water quality analysis AquaChem v 4 0 now allows you to create and manage multiple sets of water quality standards with up to three different action levels for each parameter Three popular water quality standards are included with AquaChem WHO USEPA and CCME while any other standards are easily imported This new version also p
170. hardness given by the sum of Ca and Mg AquaChem must know if these parameters are called Ca or CALCIUM in the database For most purposes it is highly 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 Once you are finished in the Aliases dialogue press Save to save any changes and Close to return to the main menu 3 11 4 Lookup Tables The next tab in the Database dialogue contains options for Lookup Tables as shown below The AquaChem Database 115 116 Available Tables Selected T ables Menu Option LUV Adsorptionlsotherms Adsorption Isotherms LUY OrganicCompounds Organic Compounds alv Column description Compress 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 l
171. he appropriate Sample Details window then click on the Modeled Parameters tab Once you have done this click on the PHREEGC button which is located in the lower left corner of this window as circled below JA Sample Details Sample M 1 95 station ID baat hia 1 35 22307995 Sample ID Sample is representative for this site Parameter Unit Yalue Comment SI Calcite Sl Dolomite ICa oo Marz SI Gypsum SI Fluorite 51 Quantz 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 Calculate Saturation Indices and Activities menu option When this option is selected PHREEQC will run once for each sample which is selected in the active list window The modeled results will be saved automatically back to your database for each selected sample 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 Chapter 6 Tools Parameters from the combo box and add the desired Saturation Indices and Activities to your database as shown in the dialogue below a Database Parameters Parameter Groups Aliases Looku
172. he proportional symbol sizes Frame Activating Visible and Shadow options will place a rectangular frame around the legend contents and a shadow effect around the frame 4 2 Plot Configurations 146 Once you have created the desired plot or combination of Plots aam Tac Wir 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 Jane rior database Save Plot Data The configuration includes axis settings selected samples Close all Plots symbol settings etc E New Open Configuration 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 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 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 click Close NOTE The plot configuration files can only be loaded in the AquaChem database in which they were created Cha
173. his tool to estimate the concentration of the missing major ion The concentration of the missing ion is calculated using the theoretical ion balance between the major ions NOTE This 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 aquachem40 5 CP Na 245 0716 mg l Do vou want to 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 Calculators and Converters 223 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 Formula Weight dialogue will appear Simply enter the desired formula and press Formula si02 Calculate Formula Weight 9 ol 60 0843 Calculate Formula Weight Note that the Formula is case sensitive therefore ensure that you enter Silicon as Si and not SI In addition only one level of parentheses is take
174. humbnail o l e The Show fields option is only available if the Report is linked to 150 a printing template done using the Report Designer To enable 100 this option place a check mark in this box You will then see the 75 following dialogue appear in the middle of your display to the left Be of the preview window 204 Chapter 5 Reports In these fields you can enter the appropriate descriptive information for the report As the information is entered the report preview window should be automatically updated CLIENT Ci e Show fields Once you are finished you may print or save the report The user defined reports allow you to print a report for multiple samples To do this simply select multiple samples from your sample list and generate the sample summary report The printout will contain a report for each selected sample In addition you can save this report and the saved file will contain a report for each of the selected samples This report can be saved as HTM or RTF format 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 10 Report Designer Report Designer 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 inclu
175. ic Chapter 7 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 Parameter Details ntemal Key orm Label WELL_DEPTH ipti ID identifying each Station x Y ormat Auto ELEVATION 24 Compress FE The AquaChem Database 105 106 At the bottom of the Parameters list you will see several buttons The function of each button in order from left to right is as follows ro Move to top moves a parameter to the top of the list Move up move the parameter up Move down move the parameter down Move to bottom move the parameter to the bottom of the list Sort alphabetically sorts parameter list alphabetically Add new parameter adds a new parameter Delete parameter deletes the selected parameter s IX E E e e e Each parameter has a corresponding name label and info so that 1t 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 Unit e Format A Measured Parameter requires the following Parameter Details e In
176. ical 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 The AquaChem Database 133 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 parameters are not properly named then the applicable function s requiring these parameters will contain null values or erroneous information Once you are finished in the Calculations section press Save to save the changes and Close to return to the main menu 134 Chapter 3 AquaChem Menu Commands Plots When you select Plots from the main menu and then New a drop down menu will appear with a list of the seventeen 19 available plot types Box and Whisker Multiple Parameters Box and Whisker Multiple Stations Depth Profile Durov Plot Geothermometer Plot Giggenbach Triangle Histogram Ludwig Langelier Plot Map Plot Pie Plot Piper Plot Radial Plot Scatter Plot Schoeller Plot Stiff Plot Ternary Plot Time Series Plot Multiple Parameters Time Series Plot Multiple Stations Wilcox Plot 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 i
177. iew will now appear under the AquaChem View gt Table View menu below the Default table view Once you are finished click OK to load the Table View window Chapter 3 AquaChem Menu Commands View Menu In the Table View Settings dialogue you may activate the option Show Exceedances When this option is enabled clicking OK will display the Table View dialogue as shown below SA Table View Parameter Sample Code Sampling Date Ca Benzene Toluene Unit mg l ug l ug l IMw192 8 15 1992 125 1 lt 1 2 Mw 1 93 6 1 1993 135 2 lt 1 3 Mw 1 94 6 15 1994 135 1 lt 1 4 Mw 1 95 7 30 1995 115 1 lt 1 5 Mw 1 96 7 28 1996 105 1 lt 1 B Mw 1 97 6 15 1997 110 1 lt 1 7 Mw 1 98 8 1 1998 101 1 lt 1 8 Mw 3 92 8 8 1992 256 0 5 g Miw 3 93 6 8 1993 268 0 2 10 Mw 3 94 6 15 1994 265 0 4 T Mw 3 95 7 25 1995 275 0 3 12 Miw 3 96 8 2 1996 279 0 5 13 Mw 3 97 6 6 1997 286 0 5 14 Mw 3 98 7 30 1998 288 0 4 yg ow 2 92 8 1 1992 115 198 3 MS 35 16 OW 2 93 6 5 1993 117 6 315 MS 20 17 OW 2 94 6 12 1994 126 10 20 18 OW 2 95 7 21 1995 132 5 18 19 OW 2 96 7 24 1996 162 2 10 20 OW 2 97 6 1 1997 124 1 10 21 Ow 2 98 7 24 1998 109 1 10 122 ow 4 92 7 15 1992 333 lt 1 lt 1 23 OW 4 93 5 25 1993 324 lt 1 lt 1 24 OW 4 94 5 23 1994 253 6 lt 1 lt 1 25 OW 4 95 6 12 1995 273 6 lt 1 lt 1 26 OW 4 96 7 25 1996 260 lt 1 lt 1 27 OW 4 97 5 15 1997 263 6 lt 1 lt 1 28 OW 4 98 7 12 1998 274 lt 1 lt 1 AAA
178. ile dialogue as shown below PHREEQC Basic Simulation Step General Reaction Temperature Selected Output Solutions Simulation Input File Output File Spreadsheet The AquaChem PHREEQC interface allows you quickly and easily create input files for running simple PHREEQC simulations in a Windows environment This unique 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 Chapter 6 Tools 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 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
179. ilities cover a wide range of functionalities and calculations including unit conversions charge balances sample comparison and mixing statistical summaries trend analysis and much more AquaChem also has a customizable database of water quality standards with up to three different 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 and Wilcox e Summary plots Box and Whisker Frequency Histogram and Schoeller e Trilinear plots Piper Durov Ternary and Giggenbach e Time Series plot e Geothermometer plot e 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 unique 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
180. in the list box can be modified by selecting the parameter and using the or ind buttons to move the position of the selected parameter Additional parameters can be added to the list by pressing the button and choosing a parameter from the available list 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 Fill Style Fil Color Y Fill Pattern MN The Units field contains a selection of available Units A concentration units for the selected pie chart parameters mg which can be selected by clicking on the button The ES A i El l symbol Size 1 5 cm Symbol Size field contains the setting for the size of the pie charts plotted at each sample location The Inside Circle option plots an open circle nside Circle at the centre of the pie chart where the radius Proportional to T of the open circle is Proportional to the HE l concentration of the proportional parameter Maximum Value 40 The maximum radius of the inside circle is one half of the radius of the pie chart circle 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 Valu
181. in the list box can be modified by selecting the parameter and using the a or buttons to move the position of the selected parameter Additional parameters can be added to the list by pressing the button and choosing a parameter from the available list Parameter combinations can also be used e g Na K 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 El button beside Fill Color and Fill Pattern fields The Maximum Concentration values will represent the uniform maximum value for each parameter This value cannot vary for each axis of the Stiff diagram The minimum axes value is always zero The Symbol Size field contains the setting for the size of the Stiff diagrams plotted at each sample location Under the Legend tab the Legend Size field contains the setting for the size of the Stiff plot legend as it will appear on the Map plot 4 5 9 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 Plot Details 169 170 LOCATION GEOLOGY STATIONID Waterloo sandy till MW Pie Plot CA Slice Label Parameter Name y Al m Fill Style Color E El Pattern ES a Inside Circle Proportional to ul Maximum Yalue fo av X Unit meq y Set Default Whe
182. indices of solid phases in equilibrium with a solution For more advanced simulations you may link to PHREEQC I 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 simple or complex water quality data sets New Features in Version 4 0 Database Format In previous versions of AquaChem the database was maintained as a flat table where all the information for each water sample was stored in a single record row of the table Although this format is very simple and easy to understand it is very inefficient in terms of data storage and data access If multiple samples were taken from the same location over the course of many years this required the user to continually re enter and store the same location information for each sample record This made the database unnecessarily large slowed the execution of database queries and made it difficult to ensure consistency of the data AquaChem v 4 0 leverages the efficiencies of a MS Access relational database structure with a logical Station Centric hierarchy A Station is defined as a unique spatial location where a water Sample is collected The stations maintain a Parent Child relationship with the samples whereby each station is a Parent and each sample is a Child While a station may own ma
183. indow active then this menu item will show as Samples If the Stations tab is selected in your list or 1f 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 New This item allows you to create a new sample or a new station When you select Stations gt New you will see the a Station Details window ao Station Details Station O A UG en Geology Station Location 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 Sample Details window Stations Samples Menu 85 a Sample Details Sample 0 Oo O Sampling Date 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 s and Assign a station to this new sample s 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 database NOTE AquaChem requires you to use a point decimal for all numeric data In addition
184. ine Vd data 126 Water Type Major ion definition 2 4 2 6 26 ewes be ea wowed bee hee idee se he eee as 127 PUNCHOUS Es huacos iaa la eos a ete a eos SE Res E hs oc UT Eu 127 4 Plots eeoeoeeeeeee amp eexs 54eeewe 5e ee ee eeereee2e ee e eeeeeeewkee e8ee8e0e8e80 080 006h6mM80hmlUCUO8HUmUCUCOHmUmUCOmUCUOUCUCUOUCU 135 Common POr TeaTS seais lat a aie a eee wat aces 136 Paramicters Axes Tavira 137 AMS Lats ee T ee ea ee ee ee ee er ee 140 SS IDOI A eae a si nerd habe euain is sean Abus 143 NC E ati cree ar cara E E er rant ara ta ane rer atl eee at eae 145 Plot Conti ura don aria AAA AAA 146 Save Show and Identify Plot Data ooooooooooooooo ooo ooo 147 Table of Contents vil Save PF OU Dad screncwes etc ria si ec he ea SE ess tb 147 SHOW Sample Dats di EA AAA AAA ADA AAA enc DA kam eee AGA 147 kenir PlOU Data cc is cdt a ia e dal 148 Printing and Exporting PlotsS 002 148 Nas CRAIC traces oh itn teen oh ttt ea te he hahaha o ae tes ue hee 149 Copy Plot to Clipbp0ard 2 45454 34 3i3 AI REREAD PERE eA EERE EE eS 149 A a Se beta eevee E be cle E OE E E EE eae eee 149 PNET ANNO mo Me LIS O E RS dias 151 Print Preview Window tetris a tata 151 Selectino a Prnt ESMPIA S pa AA A AAA DAA AAA AA A A 151 Plot Detalla AE 153 BOr MAW Ke sidra dad dad cae bate 153 Depa rote st ro do ss ade 155 POOS AA A A gees rely aoa eae ee rah ate re ae 156 Geomermometern lO osha eta PAs hs Rea A ais a 157 Giggenbach Triangle ooo
185. ion to AquaChem use the CAS Registry Number to automatically map the source file chemical names to the AquaChem field names Filtering Data When working with large databases containing hundreds or thousands of water quality samples it is necessary to be able to quickly and easily filter the sample records to show only samples satisfying a user defined criteria AquaChem v 4 0 allows you to easily create apply and save an unlimited number of customized filters ex Na gt 100 mg L Any one of these filters can be selected and applied to the sample list using just two mouse clicks Plots The new plotting options include e Depth Profile Box amp Whisker Plot and Wilcox plots e True type AquaChem symbol fonts for higher quality display and printing e Automatically assign symbols to samples based on a selected descriptive parameter 1 e location project number date etc e Multiple symbol groups that allow you to create store and recall different symbol configurations for the list of samples e Customized auto titling of Pie Stiff and Radial plots ex create a default title containing the fields Sample ID and Sample Date for each sample plot e More options for customizing the appearance of the plot legends Utility Tools Several new Calculator utility tools have been added to AquaChem v 4 0 to provide convenient access to some of the calculations and conversions you may wish to evaluate during the course of workin
186. ite The Map plot can import and overlay an AutoCAD DXF file as a basemap of the site or study region defining the major physical and geographical boundaries and geological characteristics The Map plots can be used to simply display the station locations throughout the study region or you can use the Map plot 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 NOTE You must have at least one station in your database with X and Y co ordinates in order to create a Map plot When you choose a Map as the plot type the following Map Plot Options dialogue will appear 163 Map Plot Options Anes Title Symbols Pie Chart Legend Base Map D AquachemdD swiss dat El Axes AURIS Axis Miniman fagoooo fe2000 Masimum essono 202000 Labeled Ticks 77000 A s000 Al Minor Ticks h h Title kim af m4 IY Frame W Grid Set Default Click the E button beside the Base Map field to locate and select the DXF file to use as a basemap AquaChem supports AutoCAD version 14 DXF file formats Please note that this option is intended for relatively small and simple map files DXF site maps larger than Mb may take a long time to load or may not load at all If the DXF file does not load try to remove any unnecessary detail and objects from the map and import a scaled down simplifi
187. l OW 4 C4 504 1 299 W uA Cambridaa eanduworasval Mias TACNA 1 Sort New Delete o 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 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 None 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 large database with many samples 1t 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 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 Chapter 3 AquaChem Menu Commands All plots The sampling point of the corresponding sample is activated on al
188. l 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 3 7 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 the information can be easily saved using the Save command The following is a brief summary of the options under the Reports menu For more details on Reports please refer to Chapter 5 Compare Samples The Compare Samples report allows you to compare a sample in your database to another sample or multiple samples The Compare Samples 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 Correlation Matrix The Correlation Matrix report generates a correlation mat
189. lculate pH This allows you to calculate the pH for the selected sample The simulation is based on the assumption that the solution is in equilibrium with a carbonate mineral This utility may be used to estimate the pH in the case where a measured pH value does not exist However this is calculated based on the assumption that the groundwater sample in question flows in a carbonate aquifer Alternatively if a measured pH value exists you can use this tool to calculate pH and make comparisons Calculate Eh This allows you to calculate the Eh for the selected sample The Eh is calculated based on the redox speciation using the Nernst Equation Each 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 pe and Eh values for each couple PHREEQC Basic This will allow you to create an input file for PHREEQC and run a simplified version 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 PHREEQC as explained below PHREEQC Advanced 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 99 features of the PHREEQC modeling program using
190. le to create a new Na K thermometer e Select an existing Na K geothermometer e Click the button to create a new Na K geothermometer e Select the new geothermometer Type e Enter a new Short Name Label Reference and Range 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 is 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 The AquaChem Database 125 3 11 8 Calculations The last tab in the Database options dialogue is the Calculations tab as shown below m lsotopes Functions Area for stable isotope calculations Temp gt H H20 v Jura Black forest v Si02 gt H H20 1 v Si02 gt H H20 2H 180 8 2 f10 8 Exceeds_Lev1 v Exceeds_Lev2 2 180 180 52632 4526 Exceeds Lev3 22H 2H 263 3316 ae T 180 180 9359 5924 9 Y Cale TOX ox Templz T 2H 2H 20 40 23 A lt Geothermal Gradient T 2 0 33 3 depth km m Water Type major ion definition Unit lons that participate for more than fio 2 Default Unit of the sum of analyzed ions are considered major Reference l us Hounsi ions Compr
191. lease see the View gt Options Active List section in Chapter 3 The bottom of the Active Sample Stations window contains the following three buttons Chapter 1 Introduction to AquaChem The Sort button will load the sort options for the active list This will allow you to change which parameters appear in the active list and their order Sort The New button will create a new sample or station depending on which mode is active 1 e which tab 1s selected a The Delete button will delete the selected sample or station Y 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 Sample Details Window The Sample Details window is a read write window which means data can be entered saved and read from this window Individual samples can be created edited or viewed 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 AquaChem Interface Layout 14
192. les The Look up 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 Periodic Table This table provides information for the elements of the periodic table Adsorption Isotherms Provides information for adsorption parameters for common organic chemicals Chapter 3 AquaChem Menu Commands Modeling Tools Menu AquaChem has a built in link to the PHREEQC geochemical modeling program that is 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 Ca
193. less than values on graphs see the File gt Preference gt Plots section and edit the Approximate Values lt gt 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 e Select File gt Database from the main menu if you have not already done so and go to the Hew Parameter Name Parameters tab e Select the Station Description or Sample New_Parameter Description parameter category from the OF Lancel combo box in the upper left corner of the dialogue e Press the button and a New Database Parameter dialogue will appear as shown on the right hand side e 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 e Click OK and this will return you to the list of parameters e 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 108 Chapter 3 AquaChem Menu Commands e Press the button and you will Penes see a Parameter List dialogue as Find in ea shown on the right hand side Choose a parameter from the lis
194. lick 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 Export The Export option allows you to export the data for active samples and stations to a text file for use in other applications or in Visual MODFLOW The Export command is only available when the Active List window is the current active window Text File To export your sample station data Export Lx To File fo E ANALYSIS DATE Select All Unselect All Esport Close e Select Export gt Text File from the main menu File Menu 55 e Press the button to choose a filename for the file being exported e By default all the parameters are selected and will be exported The selected parameters are indicated by the presence of a checkmark beside the parameter name e To remove parameters from the export remove the checkmark beside the parameter e To add all parameters to the list press the Select All button e To de select all parameters press the Unselect All button e Once you are finished press the Export button A text file will be generated in tab delimited format e Press Close to return to the main AquaChem window Visual MODFLOW The Export gt Visual MODFLOW option will export your current sample and station data to a space delimited text file The data can then be used for the i
195. linear regression routine calculates the regression coefficient r and the slope and intercept of the regression line The figure below shows the correlation of Ca against SO4 for three different scenarios R O9 R 0 2 e4 Ca B Ca C The correlation of Ca and SO4 in three samples above is as follows A high correlation B low correlation C high negative correlation It is often useful to check the correlation results graphically in a scatter plot to easily identify outliers The Scatter plot is available as one of the plot types under the Plots Chapter 5 Reports 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 5 4 Mix Samples 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 Select Solutions 3 Trias Kp Rietbad CA HCO3 504 Schwefelq By with of By Mode Parameters lll Simple Mixing C Optimize Simple Mising Add o1 to 05 Parts of Solution 1 to Solution 2 Humber of Steps 5 set Default In the Select Solutions frame press the E button beside Mix and With fields to select a sample from the available solutions
196. list Show All Using this command restores all the samples or stations to your active list e g any samples that you omit can by 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 selecting 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 Custom Filter Menu When you select Custom from the Filter menu you are provided with the options for data filtering The Custom filter allows you to run a search query and automatically filter out those samples or stations which do not meet the filter criterion To build and run a custom filter query select Custom from the Filter menu and a Filter Samples dialogue will appear 81 Filter Samples Build Filter Criterion Parameter ETA El Operator E Value 50 mgl Clear Apply Close To create a custom Filter e Press the button to add a new filter e Under the Filter List enter
197. ll and subsequently produce a desktop icon for you Network Installation You may also install and operate AquaChem over a local area network AquaChem supports a network server client installation whereby the server houses the program executable and database files while each client houses all other supporting files such as DLL and OCX files AquaChem project database files may be saved in the server installation folder in a sub folder titled Data which must be created by the user Or the files may be saved to any other folder on the server The advantage of the network installation is that program can be run through a server machine allowing for control of the licenses and greater ease when updating the program Server The server installation is simply a folder on the server which contains the following program files Aquachem40 exe Aquachem mdb Demo aqc Template tpl Template 37 DXF PHREEQC files phreeqc exe dat AQCHelp chm and supporting files data files Client Each client machine contains all the supporting files required to run AquaChem These include DLL and OCX files Each client machine must have a drive mapped to the directory on the server machine which contains the AquaChem installation At the end of the installation each client needs a shortcut to the Aquachem40 exe on the server NOTE AquaChem does not support multi user simultaneous access of a project database An Aquachem database may be
198. lots To remove a plot from the Print Preview window simply click once in the box to remove the check mark beside the appropriate plot Arranging 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 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 Or you can click the Auto button and AquaChem will automatically calculate the optimal size and location for the plot Press the Refresh button to update the print preview 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 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 information 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
199. lots select File from the main menu and then Print while the plots window is active Alternatively you can press the icon from Printing and Exporting Plots 149 the AquaChem toolbar A Print Options window will appear as shown in the figure below a D AquaChem40 Demo aqc Print Options E File Edit View Filter Samples Plots Reports Tools Window Help lj xj EARE e aama alel Ez celal Pie Sample M w 1 92 2 Alignment Left justify Show Border Printer Setup The Print Options window has the following components Available Plots Contains the list the plots which are available for printing Plot Locations and Legends Lists the X Y location of the plot and the Legend location if available Page Layout Options Lists the available plot templates and title and footer entries 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 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 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 150 Chapter 4 P
200. low Available Tests in the Reliability Check Report Attention Comments Value Balance C A C A 100 lt 5 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 SiO2 Entered 100 0 5082 bicarbonate Must be similar to measured dry residue at 180 TDS Entered Conductivity 0 55 lt x lt 0 75 There is a linear relation between TDS and conductivity within a range of 0 55 to 0 75 196 Chapter 5 Reports Available Tests in the Reliability Check Report Conductivity Sum MEQ Cations 90 lt x lt 110 There is a linear relation between Conductivity and Sum of Cations within a range of 90 110 Me Ca Mg meq l lt 40 Ca gt Mg unless provided by the dissolution of dolomite Ca Ca 804 lt 50 Most SO4 concentration can be attributed to the dissolution of gypsum Therefore the Ca SO4 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 NOTE Some attention values are displayed as acceptable ranges This me
201. m 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 Plummer 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 F J J Lolcama J L and Scholtis A 1989 Chemistry of Waters in the Bottstein 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 an ed New York John Wiley amp Sons Tukey J W 1977 Exploratory Data Analysis Addison Wesley Reading Massachusetts USA pp 39 43 References Troubleshooting and Frequently Asked Questions 273 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 WHI Technical Support f
202. m 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 To 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 Compare Samples 189 la Compare Samples MW 1 94 Used Parameters CA MG FLO Main Sample 6715 1994 C4 N4 504 CL Index Corr Coeff Euclidean distance Points used for correlation E 5 83 6 1 1993 C6 N4 504 CL HCOS3 1 501 6151994 C4 N4 504 EL 0 0 3071995 C4A N4 S04 CL HOOS 11 722 71281996 C4 N4 504 CL HEOS 17 396 61577997 CA N4 504 EL HEOS 14 731
203. mira clay till 7 24 1996 NA CA CL SO4 22 OW 2 97 Elmira clay til 6 1 1997 NA CA CL SO4 23 OW 2 98 Elmira clay til 7 24 1998 NA CA CL 504 24 OW 4 92 Cambridge sandy gravel 7 15 1992 CA SO4 25 OW 4 93 Cambridge sandy gravel 5 25 1993 CA SO4 26 OW 4 94 Cambridge sandy gravel 5 23 1994 CA SO4 27 OW 4 95 Cambridge sandy grawel 6 12 1995 CA 504 28 OW 4 96 Cambridge sandy grawel 7 25 1996 CA 504 29 OW 4 97 Cambridge sandy gravel 5 15 1997 CA 504 30 OW 4 98 Cambridge sandy grawel 7 12 1998 CA 504 E El a a 18 Mw 398 Kitchener glaciaboutwash 7 30 1998 CA HCO3 504 a 000000 e eWW WWW WWNDN ND MY Sort New Delete Sort New Delete The first column in the 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 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 p
204. mplate This option allows you to save the current database settings to a database template TPL file These settings can be used when creating future databases 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 The same thing occurs with AquaChem 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 The Save as Template command is only available when a database is open and the Active List window is active 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 File Menu 47 Import The import option allows you to import Sample and Station parameter 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 the following dialogue will appear Import Options Data Source File Ee Format Samples as Roms Settings A pi Delimiter y Check for existing Samples Use CAS Registry Number to match parameters Row 2 lt Previous The
205. mples 4 1 4 Legend Tab For most plots the last tab will be Legend Iv Visible Title Line 2 Contents Frame Symbol Hames A W Visible I Ignore Symbols not present in Plot I Shadow F Scaled Symbol Size Color Set Default Apply OF Cancel Visible To turn the Legend on place a check mark in the box beside Visible This will display a legend on the right hand side of the plot listing all of the active symbol groups and the associated symbol shape for each Title 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 Contents When the legend is visible the Symbol Names from the currently selected symbol group will be displayed on the plot The font button beside the Symbol Names allows you to edit the font of the symbol names as they appear in the legend Common Plot Features 145 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 symbols 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 tab When this is activated the legend will show a scale for t
206. n Tab The equation of the straight line is displayed under the Formula frame If the equation 1s calculated by the regression routine rather than entered manually the corr coeff r is displayed under the Statistics frame below the Formula frame The linear regression analysis can be performed on All active samples in the sample list on Selected samples or on the defined groups of samples To calculate and plot a line on the graph e Click the button and Line 1 will appear in the list of lines more than one line can be plotted on each graph e Choose whether you want to calculate the linear regression using All samples Selected samples or a selected group of samples e Click the Calculate button to calculate the equation of the line through the selected data points e The resulting formula appears in the Formula frame Descriptive statistics including the regression coefficient for the points selected will appear in the Statistics frame Line Properties Tab The Line Properties tab allows you to select the line type style thickness and color as well as the start and end coordinates of the line in the X Axis Limits frame For more details on Geothermometers please refer to the following article Kharaka et al 1989 159 4 5 5 Giggenbach Triangle 160 The Giggenbach Triangle provides a visual aid to determine the water rock equilibrium An example of the Giggenbach Triangle plot and the corresponding Giggenbach
207. n and presentation of the results e Template Designer has been improved to make it easier to create customized page layouts for printed Reports and Plots e Plot Print Options have been improved to make it easier to select and customize the arrangement of plots on the page Chapter 1 Introduction to AquaChem 1 1 Installing AquaChem System Requirements To run AquaChem you require the following minimum system configuration Installation 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 32 MB RAM Windows 98 2000 XP or Windows NT 4 0 with Service Pack 4 or later installed A Microsoft compatible mouse Minimum 1024 x 768 screen resolution Normal fonts 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 interface as there is information concerning other Waterloo Hydrogeologic 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 Manu
208. n here will appear with a Assign Clse 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 Stations Samples Menu 91 92 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 Sample List 28 active Samples im ioj x Samples Stations Filter Selection T ay il Waterloo sandy til Waterloo sandy till Waterloo sandy tll M A EL ACOS3 Waterloo sandy til i B ANA 504 EL HCOS When you perform a search or calculation you may choose to use only samples in the active list which are representative of each site NOTE The Representative menu item is only available when you are in the samples mode 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 Chapter 3 AquaChem Menu Commands 3 6 Plots Menu The following section provides a brief summary of the commands in the Plot
209. n into account So in case of a formula with two levels of parenthesis such as XY2 3 3AC it will not be calculated correctly 6 1 5 Volume Concentration Converter 224 This converter allows you to quickly convert volume concentrations into mass concentrations for organic chemicals When you access this tool the Volume Concentration Converter dialogue Volume Concentration Converter will appear Simply choose the Formula Weight g Mol observed ambient Temperature 0 20 Temperature PE an or 25 C enter a Formula for an Formula CEH6 78 11363 organic chemical and enter the 7 ppm 3254735 mg m3 concentration You may enter the concentration in either the ppmV or the mg m3 field Calculate Close Press Calculate and the missing concentration will be calculated 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 1 ppmV FMW K where FMW Formula Weight g mol K is a temperature dependant coefficient molar gas volume Chapter 6 Tools K 22 4 l mol at O C K 24 05 l mol at 20 C and K 24 5 l mol at 25 C Example To convert IppmV Benzene to mg m3 at 20 C Mass Benzene mg m3 IlppmV Benzene 78 g mol 24 05 I mol 3 24 g L 3 2
210. n 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 Col Source File Source Unit Aquachem Factor a Geology E AS 8 Elevati n HE FI p SAMPLEID LOCATION STATIONID SAMPLE_DATE GEOLOGY Y x ELEVATION PH COND TOS LI The Source Unit field is used to select a default concentration unit for the imported parameters If the unit is different in the import file and the database for the same 51 parameter the import routine transforms all concentration values using the database units For example 10 ug L Cu will become 0 01 mg L Cu in the database 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 then this means that no match parameter was found in the database This may be due to the lack of this parameter in the databas
211. n 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 Ca2 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 Creating PHREEQC Input Files 255 Create PHREEQE Input File simulation Exchange Assemblage Step 2 Solutions Description frev Exchanger Step N i umber h to H Solutions E Equilibrium Phases Equilibrium Phase 5 Exchange Assembla Exchanger During a reaction this Exchange assemblage will equilibrate with solutior Exchange assemblage i defined to be in equilibrium with solutior 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 or 2 Implicitly by specifying that the Exchange Assemblage is in equilibrium with a solution of a fixed composition Option 1 AquaChem provides a comprehensive 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 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
212. n the upper left cat de corner of the dialogue activities E Press the button and you will see a j PHREEQC Parameters 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 Sre2 si parameters from the source list You may _ Select Close 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 109 110 e 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 New button in the lower left corner of the dialogue and a New Database Hew Database Parameter E Hew Parameter Name Parameter dialogue as shown to the right will appear New Parameter e Type in the name of your new parameter It is UE Cancel 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 the names are matched successfully This name will be used as the Internal Key Form Label and Description for the new parameter
213. n you choose the Pie chart a plot will be created for every sample selected in the active sample list Before using this option ensure that only the samples you want to plot are selected 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 all at once as shown below Sample ID SAMPLEID LOCATION GEOLOGY SAMPLE DATE WATE ME 0151992 C4 N8 6 1 1993 CA NA 6 15 1994 CA NA4 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 Pie charts The changes applies to most of the graph settings that affect the appearance of the Pie chart with the exception of the plot title If just one sample is highlighted and selected in this dialogue then the changes will only be applied to this plotted sample The Parameters list contains the parameters that will be plotted on the Pie chart Existing parameters can be changed by selecting on the parameter and then typing in the name of the new parameter in the same field New parameters can be added to the Chapter 4 Plots list by clicking the but
214. n 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 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 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 AquaChem is capable of recognizing species that are not available in the PHREEQC thermodynamic database AquaChem will recognize the chemical composition of a given formula for reactions if it is entered correctly in the phase field The following example demonstrates how to add a reaction Example Follow the steps listed below to specify the following reaction
215. nks 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 PHREEQGC 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 samples list Alternatively you may create a new empty input file 231 6 3 1 Calculate Saturation Indices and Activities 232 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 t
216. nput concentration observation well data of a Visual MODFLOW groundwater model Export to Visual Modflow To File P E Type Single Station Parameter d Start Date g 29 401 Target Time Urt days Station Depth versus To export the data e Select Export gt Visual MODFLOW from the main menu e In this dialogue you must enter a filename select the Export format enter a Start date Time unit Stations and Parameter The default file type is Single Station Parameter however you can choose Multiple Stations Concentrations as well e If you choose the first type the format of the file is as follows Each line has 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 56 Chapter 3 AquaChem Menu Commands Print e If you choose Multiple Stations Concentrations format then the dialogue shown below will appear Export to Visual Modflow To File D AquaChemd0 sample_expart tet Type Multiple Stations Concentrations Y Start Date g 429 01 Y Target Time Unit days Y Stations ALTJ BER1 7 ETE Depth versus he de El Export Close This format is only practical if a Depth parameter value is available in your database If so then select the stations you want to export by placing check marks in
217. ns Under the Options tab the Fill Style will allow you to edit the appearance of each plot The fill Pattern and the Color options can be accesses by clicking on the El button The Stiff plots will be titled automatically using the parameters defined in the Preferences section To enter a new plot title simply delete the Title and enter new text To change the automatic title settings see the File gt Preferences section in Chapter 3 of this manual 4 5 15 Ternary Plot 178 Ternary plots are 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 Ternary Plot Options x x Ternary Na Ca Mg 3 Ternary Plot Parameter Factor oe e fF he Unit mal y IV Labeled Ticks a Axis Titles a I Show Grid Set Default Apply OK Cancel Chapter 4 Plots 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 concentration of 0 for the parameter plotted at the opposite vertex The parameters can be modified by typing the Internal name of the parameters in the appro
218. ns 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 The changes applies to most of the graph settings that affect the appearance of the Stiff 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 177 The Parameters list contains 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 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 Ae or buttons to move the position of the selected parameter NOTE The Stiff plot requires an equal number of cations and anions 1 e typically three cations and three anio
219. ns 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 Create PHREEGE Input File simulation Mis Step p E Solutions Description new Mix Solution 10 Solution 2 Solution Parto save Solution as E Step 1 Solutions E Equilibrium Phases H Exchange Assembla i Gas Assemblages Gas E Surface Assemblage Surface E Mix Pim 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 to add a new line to the grid under the Solution header e Type in a Solution number in the same cell Creating PHREEQC Input Files 265 e Click 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 Each mixed solution has a unique Mix number and a Description and can be used in a later simulation To re use these 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 to perform another chemical reaction The Reactions dialogue allows you to specify multiple reactions for the simulati
220. ns as they appear on the plot Edit Symbols F Display Selected Samples only Symbol Label Parameter anne A F Label selected samples only Scaled Symbol Size Scaled Symbol Size ES Units Scaled from E to 12 Points Lower Limit Upper Lirit Get Detauit Apply OF Cancel Common Plot Features 143 144 Edit Symbols The Edit Symbols button opens 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 Display Selected Samples only When this option is selected the plot will display only those samples which are highlighted in the active sample list If this option is not selected then the plot will display all samples which are in the active sample list Symbol Label This option allows you to specify a parameter to be used as a symbol label on the plot You may choose from Station Description or Sample Description parameters This option allows you to quickly identify samples in the plot Label Selected Samples only If a parameter has been defined for a symbol label this option can be used to label just those samples which are selected 1 e highlighted in the active sample list If this option is not selected then all s
221. nter one or more station in the Series field The options for this plot are shown below Plot Details 153 Box and Whisker Plot Options Anes Title Legend Axis Minireiuarn to Masimum jato Interval jato al Minor Ticks fi Format f uto Unit mol Log Scale r Title NA ma Al AMS Parameter NA Interval Title A W Grid Set Default An example of the Box and Whisker Multiple Parameters plot is shown in the figure below Legend Ma TS pe roe tk Media 25 peros tie mi e 2 5 E E a a L E D o E 5 a HA Moe CA CL HCO3 04 Parameters If you require a logarithmic transformation of the data e g to normalize the data then select the Log Scale option in the plot options dialogue There are several derivations of the Box and Whisker plot available However the version used in AquaChem does not plot outliers or extreme values as separate points or dots Instead the extreme or outlier values are included in the plot and may be plotted as the maximum or minimum value depending on the corresponding value in the database 154 Chapter 4 Plots As depicted in the Legend there are five components in a Box and Whisker plot From bottom to top they are e The minimum Min e Q1 the first lower quartile 25th percentile 25 of the data lie below this value e Q2 the second quartile Median 50 of the data lie below this value
222. ny samples each sample may only belong to a single station The information for each unique station is stored in a table where each column field represents an attribute of the station and each row record stores the information for each field Please see the list of Mandatory Station Parameters in Chapter 3 for more details The information for the samples is stored separately from the stations table but each unique sample is necessarily linked to the stations table since each sample must be owned by one station The information required for each sample is broken into three separate groups of data Sample Description Measured Parameters and Modeled Parameters Please see the list of Mandatory Sample Parameters in Chapter 3 for more details This hierarchical database structure provides improvements in performance more flexibility for customizing parameters and many built in data integrity rules Importing Data In most situations the data used by AquaChem will need to be imported from a file provided by a client a lab or generated by some other software application This data may be provided in a number of different formats which do not likely coincide exactly with the database structure used by AquaChem Furthermore the chemical names used in the source file may be different than the field names used in AquaChem As a result AquaChem v 4 0 provides an option to choose from a selection of data formats and to Chapter 1 Introduct
223. o box Entera value for the Saturation Index for this Mineral This may be from a previous simulation or other know 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 To accept this calculated pH value Save Otherwise Close to return to the main window 6 3 3 Calculate Eh Modeling In some cases 1t may be very difficult to obtain meaningful Eh values by direct measurements Several authors have recommended to calculate the Eh by means of the 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 233 Calculate Eh Sample Measured Eh rm Calculate the Eh based on the following redox couple Redox couple pe Eh mW Fel21 Fel3 5 3561 308 O 2 0 0 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 3 4 PHREEQC Basic 236 This option loads the PHREEQC Basic Input f
224. o included in your AquaChem installation folder Step 1 Data Source File e If you have not already done so select File gt Import from the main menu e Press the button beside the File field to locate the source file e Browse to the appropriate folder to locate your text file then click Open e Your filename should now appear in the File field and a preview of the file should appear in the lower section of the dialogue e 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 e Choose the Delimiter for the source file e Enable or Disable the option to Check for existing Samples Chapter 3 AquaChem Menu Commands Import Options Datasource File D Aaqualhem4 Os mportData TT Format 5 amples as Rows Settings E Delimiter gt Check for existing Samples Use CAS Registry Number to match parameters Row 2 Waterloo sandp tll 9191992 ga2 11 2 4814 Waterloo sandp tll 67171993 ga2 11 2 4814 Waterloo sandp tll 671571994 Barli 4814 Waterloo sandy till 22307995 a3211 2 4814 waterloo sandp tll 722041996 S3211 2 4514 7 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 Colum
225. ojection 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 diamond grid The Piper plot allows comparisons 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 The default parameter settings include the major cations Na 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 E 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 Chapter 4 Plots 4 5 11 Radial Plot Plot Details The Radial plot is used to compare multiple parameter values for a single sample and to compare the ratios of these values for many dif
226. om the combo box in each field 181 Use the up de or down nd buttons to change the order of the stations After the stations are added you need to specify the corresponding symbols and symbol names in the options beside the Station Properties To do so simply select the station and type ina Name for the symbol Then under the Symbol frame you can define the symbol properties such as Symbol type Color and Size in the options below Press the symbol button beside the Symbol label and a mini dialog will appear showing the available symbols as shown to the right Select a symbol character from here then click OK Note that the Time Series plot is limited to one label for the Y axis As such it is recommended that you select multiple parameters which have the same measured units i e Do not plot Na and pH on the same time series plot separate these into two separate time series plots Future versions of AquaChem will allow you to plot multiple parameters and have dual X and Y axes Under the Axes tab you can specify the settings for the X and Y axis for the plot Time Series Plot Options Seres Axes Symbols Title Time Axis Brin zas y Maximum jarvis y Interval Auto Day Al Minor Ticks i Format MMADDAY Yo Title Time Al Concentration Al Log Scale E You must specify the starting and end dates for the Time X Axis When you access the combo box in the Minimum or Maximum field a mini window
227. ommand allows you to replace Replace data for an individual parameter with a new value for all active samples in the database oO E E Repl ith io S Simply choose a parameter from the combo box o 42 Replace each current CH4 value for all active beside Parameter Then enter a new value in ES with a value of the Replace with field Once you are finished press Apply A warning message will appear as shown below to choose Yes to proceed or No to cancel the operation aquachem40 57 lt 2 The Parameter CH4 for all active Samples gt Will be filled with a Value of 100 Do You want to continue For the data entered in the above dialogue box choosing Yes will replace all CH4 values for all active samples in the database with a new value of 100 NOTE The units for this parameter are based on the pre defined units for the parameter as specified in the database options Find The Find utility is used to perform queries of the AquaChem project database The Find dialogue allows you to create SQL like queries of the samples or stations in the AquaChem database Find ES f Simple Search f Advanced Search Build Search Criterion Parameter Operator Value Clear Apply Close Edit Menu 71 72 You may run a Simple or Advanced search All found records matching the search criteria will be selected highlighted in the active list window after the search operation is completed This feature is very usef
228. on by giving each reaction a unique identification number and a text description 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 Reaction Description new Reaction O Number fi Phase or Formula i Phases Species x fo Mols of reaction added Humber of steps Add reaction to solution lo 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 Phases or Species e Click to add a new Phase or Species A new line will be added to the grid 266 Chapter 7 GeoChemical Modeling with PHREEQC e Under the Phase or Formula field double click in the first empty cell and a combo box with a hd 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 SF in the Stoichio field beside the reactant The stoichiometric factor defines whether the reactants are added SF gt 0 or removed SF lt Q from the solution The stoichometric factor is the amount of a reactant relative to the other reactants default value 1s 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 whe
229. on 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 from the linear regression curve Log K 1000 T The linear log K 1000 T plots can be used for samples from boreholes where the in situ temperature is known In geothermal investigations however you rarely know the formation temperature and if you do there is no need to apply a geothermometer If you follow the technique explained above you will be able to decide which geothermometer to use in other projects with similar water chemistry and aquifer lithology settings If the geothermometers provided in AquaChem do not meet your needs you can also develop your own geothermometers and save them for each project for more details see Thermometers in Chapter 3 Under the Symbols tab the Edit Lines button opens the Lines dialogue as shown below The Lines options allow you to perform a regression analysis on all the data or on a Selected 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 it on the graph as well 158 Chapter 4 Plots Plot Details The Line dialogue contains two tabs Equation and Line Properties Linear Regression m Formula Y gt e Formula Selected Default Miw 1 0 7 Calculate _ Calculate Auto Axis Auto Line Width points 0 2 Equatio
230. ontains options for displaying a plot legend legend title and display features Each Plot 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 Each tab in the plot options dialogue is explained in greater detail in the following section 4 1 1 Parameters Axes Tab Depending on the plot you select the first tab in the plot options dialogue will be called Axes or Parameters Asis Minimum jauto lasimum JAuto Interval fauo A Minor Ticks Format Unit mmol T Title Concentration mg A Log Scale W Title Parameters A Interval A W Grid Set Default Apply OF Close Common Plot Features 137 Since the triangular plots Piper Durov and Ternary do not have typical axes the corresponding tab is labelled as Parameters instead of Axes In this tab you can select th
231. oooooooorrrrr EDEA eens 160 Hissa eee A AA ee ee at 161 EitdwresLanecher lot ets ados ir anita ao dias 162 Map POLE tasa ada oh hee ds Dri ios deidad 163 A O A E E EE E O E AR E 169 Piper A AO 172 aa lOs praia Sense anida E E E Seis ee aed 173 Scenes rated peta Bane sitiada aed eae ad Ad 174 SSC MOGI gl md 01 AAA EE Ge Be ts Aaa 8 oe rete E ess nae E Ed end ae ogee 176 SMPO A 5 PIPA are ee tas fe we ne E eee 177 ACMA RMON cs oes arate cat atest EE R erent EEA EE S E E E EEA EEA ates 178 TME Sedes Plof cerron rea titarea AED ee ere ae 179 LI A A 183 Common Report Features iu ISE 185 COMPITE SAMPLES is RAT OE Nek ee 188 Correlation MIA NAAA 191 NDX SAMPES sia daa A a aca a eae 193 Water Quality Standards ASA 195 Rebab Ohcckorisisaiiiii paid 196 Rock source Deduction cirios 198 SEAUISUICS eardere ataa taaa eaaa ee a aaa s aaae 200 Sample SUMMAT 2 dr Pea E E 203 Report DGSIONCl 25504 b eek eee eee tee Otte ee Saher ee 205 General Cavite s x sara 8 ae ic Ai ana te ate eater A dado Gece 206 Desionino a New Report Example lt a 40056 dpc ade eee wot tee hte ee Oi eek ieee OFS 207 Vill Os TOONS e555 EEE a ad Calculators and Converters sii 220 Adg ac hem FUNCOM ra kB acd eat ayu Oi et ee Bere 220 DCCA CAC UNA Ol er pint aora mie eta dc mie ete ne eer 220 Pand Mismo MON A A 223 Formula Weteht Calculator variada acid ad 224 Volume Concentration Converter teen 224 Special CONVELSONS serar israe ATA A A id 225 SPC C
232. or assistance with your project Q 1 My sample symbols do not 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 1s disabled during the data import 274 Q 5 During data import
233. ort Name 5102 az 102 QZ SL Y Label Quartz K MG GIG83 Y Reference Fourier 1977 SSCS NA LI KASS a Fournier 1977 NA LI CL lt 10 v Range 0 250 NA LI CL gt 10 vi Ss Type so y NA K FOUR73 A i sue a NA K TR76 Y NA K F P79 Y Na K CA Y gt a NA K CA MG Y 5 19 log si02 504 H20 LD68 Y 504 H20 KUS Y 504 H20 MI69 El x Compress 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 its 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 reference 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 a 273 b reat i rec where a and b are constants describing a straight line in the 1000 T log K plot and Chapter 3 AquaChem Menu Commands K depends on the reaction used for the geothermometer S10 for all SiO thermometers Na K for the Na K thermometer etc Since thermomet
234. ort allows you to compare parameters for one sample to other 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 Compare Samples the following dialogue will appear Compare Sample Compare this sample to all active samples q MWw 1 92 Waterloo sandy till ht Use these parameters for comparison CA Select samples with correlation coefficientr gt 03 Use selected samples only Set Default 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 BY 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 188 Chapter 5 Reports a sample IDSHNPLED LOCATION STATIOND SAMPLE DAT Waterlog ar 5 1 9392 Waterlog 61 1993 Waterlog 61571994 Waterlog 22301995 Waterlog 2079596 Waterlog 61571997 Waterlog 31 1998 Kitchener 38 1992 Kitchener 678 1993 Kitchener 671571994 Kitchener ef 25 1995 Kitchener 84241 a H Double click on the desired sample to load this into the Report options 1 2 3 4 A E T a 9 O 1 2 The Compare Sample report requires you to specify Parameters which will be used in the comparison analysis To add new parameters press the button and select a parameter fro
235. p Tables Water Quality Standards Ranges Thermometers Calculations M deled F t Si ci Parameter Details O A al_Calcite la Cate PHREEQGC Parameters la_Magt2 E a Gypsurn eine 4 aL Fluorite si Quartz al Dolomite Internal Key Saturation Indices si Calcite sl Aragonite al Dolomite sl Siderite a Ahodochrosite a_Strontiarite a Wiitherite a Gypsurn al Anhydrite sl Celestite sl Bare Z 44 x si Hydroxyapatite Hew Select Close Compress Save Close An example of how to Calculate Saturation Indices and Activities is provided below 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 modeled values for the available parameters An example is shown in the figure below Modeling 233 sa Sample Details Sample M wW 3 92 Parameter Value a 7 La a Station ID Sample ID Sampling Date Date of Analypsi Project Sample is representative for this site Measured Calculated Modeled Description Station Parameter Unit Value Comment I Calcite 18 6183 I Dolomite 37 6
236. pending on the Guideline used you may see one two or three guideline levels The example above shows two levels a Water Quality Standards 195 recommended tolerance interval and a maximum tolerance interval The default settings for the report are in accordance with the guidelines specified in the Preferences dialogue available under the File menu The scroll arrows in the lower right corner of the Report window can be used to produce a report for other samples in your database 5 6 Reliability Check This Reliability Check Report helps you to confirm the validity of the measured sample data When you select this report the following Reliability check window will appear la Reliability Check MW 3 94 Attention Value Analysis Value Result Balance C 4 C 4 100 lt 5 0 08 yes TDS Entered calculated Entered 100 lt 5 83 18 no TDS Entered TDS180 calculated Entered 100 lt 5 49 25 no TDS Entered Conductivity B5 lt HH lt 75 85 no Conductivity sum MEQ Cations 90 lt HH lt 110 1730 no K e Nat K lt 20 2 yes Mg Ca Mg lt 40 11 yes Ca Cat 504 gt 50 63 yes Na Na Cl gt 50 56 yes E E E BE O This report provides a number of checks which can provide insight on the reliability of the water sample analysis If the analysis value passes the test then a Yes will be displayed in the Result column if not then a No will be displayed Each analysis is explained in the Table be
237. priate fields or pressing the E 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 10ns You may also enter parameter operators and functions e g Na K or Na Cl to do this simply enter Na K in the parameter field and press Apply However multiple parameters e g Na Cl are not accepted 4 5 16 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 in natural waters AquaChem allows you to create two types of Time Series plots e Time Series Multiple Parameters for one sampling station OR e Time Series Multiple Stations for one parameter If the Time Series Multiple Parameters is selected then the following options dialogue will appear Plot Details 179 180 Time Series Plot Options seres Axes Symbols Title Legend Station Parameter Properties Name EJ ew gpymbol Symbol Line e isible e Visible Symbol Al El Color Hu Color En Size ho Medi li HA Beside the Station field you must choose a single station using the combo box Then under the Parameters Properties frame below yo
238. pter 4 Plots 4 3 Save Show and Identify Plot Data Save Plot Data When you select this option from the Plots menu a new dialog will open containing a worksheet displaying the plot data of the current plot This feature is useful if you want to use another plotting program This menu item is only active when a plot window is loaded To save the data choose Save from the File menu the data can be saved as TXT or CSV format 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 Samples Stations Filter Selection ID SAMPLEID LOCATION GEOLOGY STATIONID WATERTYPE SYMBOL REP al 1 MW 1 92 Waterloo sandy till Mw CA NA 504 CL 1 M 2 Mw 1 93 Waterloo sandy till Miw 1 CA NA 504 CL HCO3 1 M 3 Mw 1 94 Waterloo sandy till Miw 1 CA NA 504 CL 1 M 4 Mw 1 95 Waterloo sandy till Miw 1 CA NA 5D04 CL HCO3 1 M 5 MW 1 96 Waterloo sandy till Mw CA NA 504 CL HCO3 1 M Waterloo sandy till MWw 1 C4 N4 SO04 CL HCO3 1 M Waterloo sandy ill Miw 1 C4 N4 S04 CL HCO3 Kitchener glacial outwash M W 3 C4 SO4 HCO3 1 O Kitchener glacial outwash Miw 3 C4 HCO3 S04 1 Kitchene
239. r glacial outwash Miw 3 C4 SO4 HCO3 1 Kitchener glacial outwash M w 3 C4 HC03 S04 1 Kitchener glacial outwash Miw 3 CA4 HCO3 504 1 Kitchener glacial outwash Miw 3 CA4 HCO3 504 1 Kitchener glacial outwash Miw 3 C4 HCO3 504 1 Elmira clay til OW 2 Na4 CA CL SO4 1 Elmira clay til OW 2 NA CA CL 504 1 Elmira clay till OW 2 NA CA CL 504 1 Elmira clay till OW 2 NA CA CL SO4 1 Elmira clay till OW 2 NA CA4 CL SO4 1 BREE clati NA CA CL 504 E a s ing oa 21 02 98 Elmira claytl 0w 2 NA CA CL S04 O o an 22 OW 4 92 Cambridge sandy grawel Ow 4 Ca 504 1 23 OW 4 93 Cambridge sandy grawel OW 4 C4 SO4 1 24 OW 4 94 Cambridge sandy gravel Ow 4 C4 S04 1 33 1 6 2 299 25 Mus 4 06 Cambridna_ candusnraval asd PAGNA 1 Sort New Delete NOTE You may need to re arrange the positions of your windows in order to see the Sample Data dialogue Save Show and Identify Plot Data 147 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 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
240. r dialogue has three main components 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 Border Lines e Fields e Labels and e Graphics 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 58 Chapter 3 AquaChem Menu Commands File Menu e Draw lines and borders e Define and position text block descriptors e Position user entry fields e Add headers and footers and e Position and size bitmap graphics for a company logo 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 Teopile Nall different template from the combo box US Latter z al AquaChem includes the following pre Border Lines Fields Labels Graphics defined templates Show Border e US Letter Portrait e US Letter Landscape A4 Portrait e A4 Landscape In the Templat
241. r each unique Location in your database A unique symbol character will be generated for each 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 five symbol groups based on Location AquaChem will search your database for all instances of the Location parameter and create a symbol for each unique entry for Location Each symbol will have a symbol name that corresponds to the different available Locations in your database After the symbols are created AquaChem will assign the proper symbol to each sample which contains that specific Location entry e g symbol name Baden then this symbol will be assigned to ALL samples which have a station Location Baden 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 Kitchener When you select Samples gt Assign ete doe Station from the main menu a Station List dialogue as show
242. r 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 85 Rock Source Deduction 199 5 8 Statistics 200 The Statistics Report calculates basic statistics for all active or selected samples in your database When you select Reports from the main menu and then Statistics the following Statistics options dialogue will appear In this dialogue the Parameters field allows you to select the parameters that will be included in the statistical analysis To add a parameter to the list press the button and select a parameter from the list To Parameterz Unit mar 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 field and pressing the Set Default button in the lower left corner of the dialogue You can also include Parameter ratios sums or differences e g Na Cl Ca Mg Cl SO4 in the Parameters field Simply type these parameter combinations into the field manually with your keyboard The Unit field contains a combo box listing the E E ca chemical concentration units to be used in the statistical analysis Chemical concentrations can be expressed in mg L mmol l meq I ppm or mol L Statistics may be calculated for all active samples in the sample list or only for those samples
243. rameter 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 Chapter 3 AquaChem Menu Commands Deleting Parameters To remove a parameter from your database simply select the parameter from the parameters list on the left side of the dialogue and click the button To delete several parameters press the lt Ctrl gt key on your keyboard while you select multiple parameters from the source list then press x button 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 If a mandatory parameter is selected the delete button becomes disabled The following 1s a list of mandatory parameters for an AquaChem database Mandatory Sample Description Parameters Comment Sample_Date SampleID WaterType Mandatory Station Description Parameters StationID Location Elevation X Y Mandatory Measured Parameters Once you have made changes to the Parameters in your database structure press Save to accept these changes The AquaChem Database 111 3 11 2 Parameter Groups 112 The second tab in the Database
244. re a general overview based on ion ratios found in a sample 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 la Rock Source Deduction MW 1 92 P Sample Designation 8 751 992 04 NM4 504 CL m Parameter Attention Value Conclusion 5102 mmol gt 05 Volcanic Glass or hydrothe 10 Carbonate weathering 5 and lt 10 Ambiguous 5 Silicate weathering lt Cation exchange 1 and lt 2 Albite weathering 2 Ferromagnesian Minerals 0 2 and lt 0 8 Plagioklase weathering of E e TERT z The following table provides a summary of the criterion for the Rock Source Deduction Report Rock Source Deduction Analysis SiO2 mmol gt 0 5 Volcanic glass or hydrothermal water The solubility of quartz possible at 20 is X mg L HCO3 S102 gt 10 Carbonate weathering Low carbonate S102 gt 5 and lt 10 Ambiguous ratios indicate that lt 5 Silicate weathering these ions are released from silicate minerals especially if TDS is low S102 Na K Cl lt l 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 198 Chapter 5 Reports Rock Source Deduction Analysis
245. re at the top of this window can be helpful Simply enter a search query in the Find field and choose a category from the combo box beside this field Then press the Find icon to run a search for this term 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 AquaChem Interface Layout 16 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 Station Details Station 2 Elevation A eft TEMA HE Location 0 Northeast comer near Grand River Station Name Station ID
246. reate symbols for all imported new Stations 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 help feature which can aid in plotting your sample data later on 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 Result Screen Number of new Stations imported 4 Number of new Samples imported 28 Number of imported Parameters 46 lt Previous Save Once you are finished press the Close button Upon closing you will receive the following prompt 54 Chapter 3 AquaChem Menu Commands 2 Do You want to save the current import settings These settings may be reused in a later import This option allows you to save the import settings file format mapped parameters units factors and constant values to be reused in the future Click No to ignore this option Or click Yes to save these settings and 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 c
247. rectly to the search criterion 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 this will not remove active samples from the database The Select Representative Samples Only option will find only samples that fulfill the current query and are marked 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 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 1st 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 0 Returns all records with non zero concentrations of Na Cl choose units of mmol L when using ion ratios 73 NOTE The Find selection is context sensitive if
248. ree and select the Add Step Or click the button below the Steps frame Create PHREENC Input File General Reaction Temperature Selected Output You can enter a name for the Step in the Description field and choose the step properties Click h button under the Add and choose an item from the list and press the button Creating PHREEQC Input Files 231 Create PHREELIC Input File simulation Shep Solutions Description E step HNew Step i Solutions Add Equilibrium Phases Gas Phase Assemblage Solutio 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 e Add Initial Conditions and e Forward Modeling These options are described in detail in the following sections Add Initial Conditions Add Equilibrium Phases Add Exchange Assemblage Add Gas Phase Assemblage Add Solutions Add Surface Assemblage Simulation E Step ie 5 Add Equilibrium Phaze Add Forward Model Add Exchange Assemblage Add Gas Phase Assemblage mame Add Solution Add Surface
249. rix 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 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 Reports Menu 95 96 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 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 Rock Source Deduction This report allows you to determine the possible origin of the water analysis The results are a general overview based on ions ratios found in the selected sample If results do not meet expectations the result should be confirmed with more detailed study based on multiple samples aquifer mineralogy analysis modeling and plots Statistics The Statistics report shows the general statistics for all visible or selected samples Sample Summary The Sample Summary report provides a general
250. rovides an option to automatically highlight exceedences with different colors for each action level while viewing individual sample details or in tabular views and you can easily switch from one standard to another at any time during the project Water Quality Modeling AquaChem v 4 0 makes it easier than ever to quickly utilize the most basic functionality of the popular USGS PHREEQC program directly from the AquaChem interface Now with just one click of the mouse you can use PHREEQC to calculate the saturation indices or activities for selected water quality samples and store the results back into the AquaChem sample database record For more complex water quality modeling scenarios AquaChem v 4 0 provides a link to one of the popular public domain graphical interfaces for PHREEQC available from the USGS Water Resources Software web site the user can choose to link to either the USGS PHREEQC Interactive program or to the PHREEQC for Windows program development by Vincent Post In each case AquaChem creates one or more solutions using selected samples from the AquaChem database and passes these to the PHREEQC graphical interface program Reporting Options AquaChem v 4 0 has also improved many of the reporting features to give you the ability to create attractive printed reports directly from AquaChem e Custom Report Designer allows you to create sample reports containing any set of selected parameters and to format the organizatio
251. rs 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 To modify an existing bitmap file select the graphics from the combo box and make the desired changes to the position name position or dimensions The x button can be used to remove existing bitmap logos from the list This concludes the steps for creating Print Templates 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 three main tabs General Plots and PHREEQC as shown below A detailed description for each of these tabs is provided in the following section File Menu 65 66 Preferences General Plats PHREEOC Interface Colors Normal Background El MOI Background ES Water Duality Standards WHO Guidelines 2003 General The above figure 1s a screen capture of the General tab It is used to control the Interface Colors and to specify the Water Quality Standards as described below Interface Colors In the Interface Colors dialogue you can specify the AquaChem Normal Background and the MDI Multiple Document Interface Background colors Simply click on the EX button and a standard windows Color options dialogue will load allowing you to choose another color Water Ouality Standar
252. rt 148 Chapter 4 Plots e The plot can be copied to the Windows clipboard and inserted and pasted into another supported application ex a graphics program MSPaint or a word processor e The plot can be printed as is or can be incorporated into a Printing Template which can include project information company details and your company logo e The plot may be printed to a Post Script file and distilled using a distiller tool 4 4 1 Save 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 Save In the Save File 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 WMF file into a report When using this feature each plot window must be saved as an individual metafile Save File AES Save in Sy AquaChemad E ce New anual SOUICe a vers Projects File name Pie Flot Save az Ippe Text files wart Cancel Open as read only 4 4 2 Copy Plot to Clipboard To copy the selected plot to the windows clipboard select Edit from the main menu and then Copy If pan successful a confirmation dialogue will appear UL ee cra The plot can then pasted directly into another application such as a word processor or a graphics editor 4 4 3 Printing To print one or more of the on screen p
253. rt s which has been selected for printing 63 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 and customize the Labels on the template At the top of this dialogue there are defaults for a Header and Footer for the template The header position Left Center or Right can be Plot Template Name Default US Letter r En Border Lines Fields Labels Graphics Header sis Right y A Footer let y A adjusted along with the font press the Al button Hert Else to access the font options for the Header or Footer If you do not want a header or footer simply leave this field blank Name e luun EE a Font Ar In the lines below you will see the list of labels Page Setup Duplicate To create a new label e Click button and a new Label will be created with the name new Text e Enter a unique name for the label e Enter the appropriate page coordinates for the label X1 Y1 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 th
254. s 3 11 1 Parameters 104 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 four categories of parameters e Station Description Parameters e Sample Description Parameters e Measured Parameters and e Modeled Parameters 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 Sample Description Parameters These are parameters which contain general information about the sample This category typically includes alphanumeric or data types such as sample ID geology sampling date etc Sample Description parameter values can be text or num
255. s and Legend Piper Plot Options Parameters Title Symbols Legend Cations Anions Parameter Factor Parameter Factor na ee eL ee Heos D 504 I Set Default Apply OF Cancel Parameters Tab Contains information on the parameters series used in the plot Axis Labels and font options Axis Titles and Intervals and toggles to turn the plot gridlines or axis intervals on off Creating Plots 33 Title Tab Contains options for Plot Title font size Position and Alignment Symbols Tab Contains options for symbols used in the plot Symbol Labels Scaled Symbol Size options etc Legend Tab Contains options for displaying a Plot Legend Legend Title and display features 2 2 2 Printing Plots Once you have prepared the desired plot s you are ready to print es File from the main menu and select Print or press the Print icon P the tool bar You should then see a Print Options window as seen below By File Edit View Filter Samples Plots Reports Tools Window Help Gaal ee e ajajaj ej Se cal x 16 0 Y 2 0 dd im al 3 Available Plots am Asis Legend Axis Y Axis Length cm 74 12 133 Origin cm E f 8666 Auto TITLE x 4 Alignment Left justify y I Show Border Printer Setup Refresh Print Close 34 Chapter 2 Getting Started The Print Options allow you to choose which plots will be printed their position size and which plot
256. s and each new row is a new station The first format Samples as Rows is the most common and more compact where samples are rows and parameters are as columns The second format is commonly used with laboratory analysis results This allows you to specify more data per analyzed parameter such as the MDL minimum detection level the method and the precision This is not possible in the spreadsheet format since every value must fit in one cell The Station Data Only format will allow you to import just station parameters such as X Y Z location Station Name location well depth etc This allows you the option of importing the Station Description information once after all of the stations are present you need only to provide the StationID for all of the samples that are subsequently imported If you select this option each station must be in a separate row NOTE Your data source file should not contain any units for the respective 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 data sets 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 E button to load a list of import configurations Select a configuration from the list then click OK If you do not have available import settings saved then click Close
257. s 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 PHREEQC I or 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 all menus File Edit View Filter Stations Plots Reports Tools Window Help BALE jle mj dle El EE CE Es Sample Details Sample MW 1 92 Sample Code Sampling Date gt Eza E Date of Analysis 8 15 1992 4 Waterloo 6 1 1993 CA NA 504 CL HCO3 2 Project x 5 Waterloo 6 15 1934 CA NA 504 CL 2 I Sample is representative for this site 6 Waterloo 7 30 1995 CA NA 504 CL HCO3 2 7 Waterloo 7 28 1996 CA NA SO4 CL 2 Measured Calculated Modeled Description Station 8 Waterloo 6 15 1997 CA NA 504 C
258. s 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 Chapter 3 AquaChem Menu Commands Edit Menu To run an Advanced Search e From the top of the Find dialogue select the Advanced Search option e Enter a search string Parameter Operator and Value e Press the Add 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 on which to base the query Below the Operator field there is a combo box listing the available comparison operators gt lt and 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 The Add button is used to transfer the specified search criteria to the Search Criterion list box You can also type the query expression directly into the Search Criterion text field if you are familiar with the format The and x buttons allow you to add or remove search strings di
259. s are included with AquaChem Compare Samples Reliability Check Correlation Matrix Rock Source Deduction Mix Samples Statistics Water Quality Standards In addition to these Reports AquaChem v 4 0 allows you to design your own report templates allowing you to produce reports on a wide variety of sample data and calculations You can do so using the Report Designer this component is explained further at the end of 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 is shown below Common Report Features 185 186 Parameter Correlation Parameters Arda x Use selected Samples only Set Defaut OF Cancel In most Report options you will find the following buttons a The up arrow button allows you to move the selected parameter up in the report options dialogue vi The down arrow button allows you to move the selected parameter down in the report options dialogue AJ The sort button allows you to sort the parameter list alphabetically x The delete button will remove the selected parameter from the parameters list The add button allows you
260. s calendar will appear as shown below 182 Chapter 4 Plots This will allow you to quickly choose the date for the plot Use the En and arrows to move back or forward through the calendar Alternatively you can simply enter the time in the field by typing it in 5 gt 8 9 10 1 manually 12 14 15 16 17 18 13 21 2 22502 Below this you can choose different options for the 2b ea 4 30 241 1 Interval and Minor Ticks Time increments in days O 3 Today 1224703 weeks months or years are available Finally beside the Format field you can choose the display format for the date al January 003 l NOTE The MMM indicates full month name e g May Information on the remaining plot features can be found in the Common Plot Features section at the beginning of this chapter 4 5 17 Wilcox Plot Plot Details 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 A x Axes Title Symbols Legend Wilcox Diagram C1 on C2 zm C3 oy C4 Axis Parameters Minimum Maximum Interval Minor Ticks Title 2 c OND SAR Legend fuo Al s alinity Hazard A fuo Al E Sodium Hazard SAR 1000 Salinity Hazard Cond mH
261. s explained in greater detail later in this chapter The following section describes some of the features that are common to all plots 135 4 1 Common Plot Features 136 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 similar to the one below will appear with default settings for the necessary parameters and plot settings Piper Plot Options Parameters Title Symbols Legend Anions Parameter Factor a Ae Cations Parameter Factor a MG AP lM Grid Fos ff Set Default Apply Ok Cancel After the plot has been created there are two ways to access the Plot Options dialogue e Click View from the main menu and then Options 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 four tabs Parameters Title Symbols and Legend Parameters Tab 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 Title Tab Contains options for plot title position and font size Symbols Tab Contains options for symbols used in the plot symbol labels proportional symbol options etc Chapter 4 Plots Legend Tab C
262. s from report list and to specify which statistical analysis will be calculated Creating Reports 39 To add a new parameter e button Select the desired parameter from the dialogue that appears Select W Use selected Samples only Calculate Close To remove a parameter from the list mE 990 Mann Kendall Test 4 Select the parameter to be removed Sample Number Y Or Cancel e x button To add a new analysis to the Statistics Report simply place a check mark in the box beside the desired statistical analysis OK to re create the report with these new options Once you are finished you can save or print the report 2 3 2 Saving Reports Reports can be printed or saved to multiple file formats The supported file formats are TXT and CSV NOTE The pre defined reports in AquaChem can be saved as 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 lt Save button at the bottom of the report window type a filename for the report Select the file type Save 40 Chapter 2 Getting Started 2 3 3 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 Windows printer or you may sel
263. s menu For more details on the AquaChem plots and the plot options please refer to Chapter 4 New This item allows you to create a new plot Open Configuration Opens a previously saved plot configuration Save Configuration Saves the current set of plots and their settings to the current AquaChem database Save Plot Data This command opens a worksheet containing the plot data of the current plot This feature is useful if you want to use another plotting program This menu item is only active when a plot window is loaded To save the data choose Save from the File menu and the data can be saved as TXT or CSV format Close All Plots Closes all plot windows 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 New Symbols and Auto Generate Symbols above Show Sample Data If this option is selected 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 NOTE You may need to re arrange the positions of your windows in order to see the sample data dialogue Plots Menu 93 94 Samples Stations
264. samples 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 193 194 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 1 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
265. se This calculation is done in two steps e First calculate the conductivity at standard temperature e Second calculate the conductivity at the specified temperature Temp2 Examples Cond Cond 25 Cond Temp1 1 0 0198 Templ 25 Cond Temp2 Cond 25 1 0 0198 Temp2 25 Redox potential pe 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 Alkalinity calculations Convert between mg L HCO3 mmol L Alkalinity f 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 ppm _ mg L Requires you to enter a density mg L 2 ppm ppm mg L density ppm mg L mg L ppm density Chapter 6 Tools 6 1 7 Species Converter This tool allows you to convert any species into a different form When you access this tool the Species Converter dialogue will appear as shown below Species Converter Formula Weight attol Master Element Bj 8 0855 source Species sin 60 0843 Target Species H2si03 ro 09958 Conversion Factor fi 299933 fio mgl 502 12 938 mgl H25103 e Sele
266. se 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 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 equilibrium with phase In addition at the bottom of the frame you can enter a default Temperature and Density values for the simulation Creating PHREEQC Input Files 261 262 Concentrations This tab lists the concentrations of the dissolved elements in solution Solution Description Sample taken from Wayne s River Humber fio to 256 mas 19 mgl 50 mar 2 mgl 0 3 mg l 0 29 mas ms Default Unit mgl The first column of the grid contains the Element name while the second column describes the PHREEQC Masterspecies M 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 e
267. select Assign Symbol Symbol 07 Kitchener Assign Close Repeat these steps to assign symbols to the remaining samples for stations OW 2 and OW 4 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 6 7 8 and 9 in your sample list as shown below Stations Samples Filter Selection _ID SAMPLEID LOCATION SAMPLE_DATE STATIONID WATERTYPE f SYMBOL REP fa TAES waterloo 8 15 1992 M w 1 CA NA SO4 CL 6 Mm Waterloo 6 1 1993 Mw 1 CA4 N4 SO4 CL HCO3 Waterloo 6 15 1994 MWw 1 C4 NA4 S04 CL Waterloo 7730 1995 Mw 1 CA NA 504 CL HCO3 Waterloo 7 28 1996 Mw 1 CA4 N4 SO4 CL HCO3 Waterloo 6 15 1997 Mw 1 CA N4 SO04 CL HCO3 Waterloo 8 1 1998 Mw 1 CA4 N4 S04 CL HCO3 28 OW 4 98 Kitchener Kitchener Kitchener Kitchener Kitchener Kitchener Kitchener Elmira Elmira Elmira Elmira Elmira Elmira Elmira Cambridge Cambridge Cambridge Cambridge Cambridge Cambridge Cambridge 8 8 1992 Mw 3 6 8 1993 Mw 3 6 15 1994 MWw 3 7 25 1995 Miw 3 8 2 1996 Mw 3 6 6 1997 Mw 3 7 30 1998 Miw 3 8 1 1992 OW 2 6 5 1993 OW 2 6 12 1994 OWw 2 7121 1995 OW 2 7 24 1996 OW 2 6 1 1997 OW 2 7124 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 Ow 4 5 15 1997 OW 4 711
268. ship for a period of 30 days from the date of purchase In the event of notification of defects in material or workmanship Waterloo Hydrogeologic Inc will replace the CD ROM or documentation The remedy for breach of this warranty shall be limited to replacement and shall not encompass any other damages including but not limited to loss of profit and special incidental consequential or other similar claims HI Disclaimer Except as specifically provided above neither the developer s of this software nor any person or organization acting on behalf of him them makes any warranty express or implied with respect to this software In no event will Waterloo Hydrogeologic Inc assume any liabilities with respect to the use or misuse of this software or the interpretation or misinterpretation of any results obtained from this software or for direct indirect special incidental or consequential damages resulting from the use of this soft ware Specifically Waterloo Hydrogeologic Inc is not responsible for any costs including but not limited to those incurred as a result of lost profits or revenue loss of use of the computer program loss of data the costs of recovering such programs or data the cost of any substitute program claims by third parties or for other similar costs In no case shall Waterloo Hydrogeologic Inc s liability exceed the amount of the license fee IV Infringement Protection Waterloo Hydrogeologic Inc is the
269. shows a plot window containing a Piper plot Piper 1 Legend de ML Y Minha Ole OA Any samples selected in the Active List will be highlighted on the Piper plot in red These sample points can be labelled and the shapes and sizes of the symbols can also be modified Likewise the plot options can be adjusted to show just the selected samples or all the current active samples available in your database It is 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 AquaChem Interface Layout 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 graphs in red 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 Table View The Table View window is loaded when you select View gt Table View from the main menu You can then load the Default table view or use the Create option to design your own Table spreadsheet View For more details on the Table View
270. source data file must be a text file with the data separated by a tab semicolon or comma As such the file extension must be TXT PRN or CSV If your dataset was created in a spreadsheet use the File gt Save As command in your spreadsheet program to save your data set as one of these file types When using a character other than a tab e g acomma 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 El 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 Import Options Datasource File Format Samples as Rows e Settings Samples as Rows Samples as Columns Delimiter One analysed value for each Row Station Data onl e Samples as Rows this format requires the first row of data to have the parameter labels one per column and each new row 1s a new sample Chapter 3 AquaChem Menu Commands File Menu e Samples as Columns this format requires the first column of data to have the parameter labels one per row and each new column is a new sample e One analyzed value for each Row each new row contains new measured values parameters are listed column wise e Station Data only import just the Station Description fields The first row contains station parameter label
271. sport model that computes hydraulic heads pathlines travel times velocities water balances and contaminant concentrations approved by the US EPA and recommended by the UK Environmental Agency At Waterloo Hydrogeologic we are continually developing new modeling and visualization applications for the environmental professionals For more information please contact us AquaChem 4 0 User s Manual 09 03 111 2003 Waterloo Hydrogeologic Inc Table of Contents 1 Introduction to AquaChem ooooooooooooooooooooo New Features m Version EU coin DA eBoy RAE ape AAA AS A 2 Instalime A Gua Chem a 5 Dy Sle MN CO UIP ICING 5 at E a a ee ee ot ae ee eRe 5 TVS CAL AUIOM 5h hrs dm plead ceca te tn Sedo cei Tishasee tn G evol ics Sd ots ade Sieh a Gedo Gases a yale cals a ea tone 5 Unimstalline AquaCheM cda AA 7 On Line Heli sd 7 Starine Aqua 0 ESAS 8 Opening Old Project Sets from VerSlo 3 7 ecc a athe dakota een d 8 Aquat hem Interface Lay Outs caca as oe awe a eed A hee eee ees 10 Active Samples Stations Window cdi as etc 12 Sample Details WIN Weno tao Gale oe Dare a 14 Station Details Wind Wi va easing tie eats a ai Gates li a ae nea a ea 16 PIS NU OW tenes hs ato da aa do auction state ae es ee a ee 17 Table VAC Wb ac te acne oct iia SRA ene 18 RENO VV IMO Wiens da ss cc hora tl ale Wenn ath ok ene katana E 18 TOOS forsee lees oh aos an ade Chea ae ease oe twa eee sia ew To eae ween 18 PAREFOC Internacio ai
272. symbol groups For this demonstration you will add symbols to the Default group Follow the instructions below to create new symbols Chapter 2 Getting Started Creating a New Database Plots from the main menu and then select Define Symbol or Line ll below the Symbol Group and ensure the Default symbol group is selected E button and a new field will be added to the list of symbols Define Symbol or Line Symbol Group Default Symbal Name on Legend e Auto z Enter Symbol Mame Select All Unselect All z 2 x J Identify Samples Symbol Connecting Line Color El Size lp Symbol Preview Apply Close type Waterloo in the new line that 1s added lt Enter gt on your keyboard to accept the new name You will now add three more symbols e button type Kitchener for the new symbol lt Enter gt on your keyboard e button type Elmira for the new symbol lt Enter gt 29 e button type Cambridge 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 Simbol Group Default ne Simbol Mame on Legend Default Auta El Waterloo Kitchener Select All 8l Elmira 9 Y Cambridge Unselect All Z alz 24 x Identify Samples Symbol Connecting Line Size fiz
273. t of avallable 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 7429 905 name to see if it is available in the Dn AquaChem chemical database Use New select Close the combo box above the parameters list to choose from the various measured parameter categories available in AquaChem Inorganic Organic VOC s etc 46 FAECCOLI a4 GIARDIA LAMBLIA 240 HET PLATE COUNT 249 LEGIONELLA 45 TOTCOLI 25 BROMATE e Press the Select button and the parameter s will be added to your database If the parameter that you want to add is NOT available in this list then e Click the New button in the lower left corner of the dialogue and a New e Proceed to fill in the required Parameter 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 name will be used as the Internal Key Form ee ae Label and Description for the new parameter h ew_Parameter Click OK and you will return to the Database Uk Cancel options dialogue New Database Parameter E Details for this parameter If you are adding a Modeled Parameter follow the steps below e Select the Modeled Parameters category ae The AquaChem Database from the combo box i
274. te location for the bottom left corner of the field Remember to leave room for the Label which will typically be placed to the LEFT of the field Select an appropriate font for the field Click once in this field and you should see a E 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 repo
275. temp end pH pe redox units density isotope water SOLUTION_MASTER_SPECIES SOLUTION_SPECIES SOLUTION_SPREAD SURFACE SURFACE_MASTER_SPECIES SURFACE SPECIES Similar to the PHREEQC I any sample s which 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 From this point you may then use the full features which 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 manual entry For more details on PHREEQC for Windows please refer to the user s manual Manual W 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 Chapter 6 Tools GeoChemical Modeling with PHREEQC Basic This chapter presents an overview of the modeling capabilities of PHREEQC an introduction on how to Create PHREEQC Input files and visualize output using the basic version of PHREEQC included within the AquaChem interface There will be an introduction to the AquaChem Interface to PHREEQC PHREEQC Window Layout Creating PHREEQC Input Files Running PHREEQC Simulation as well as Viewing PHREEQC Output For details on PHREEQC I or PHREEQC for Windows please refer to the User s Manuals
276. ter gt on your keyboard e Type in default values for Specific Area 600 m2 and Weight 0 g 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 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 264 Chapter 7 GeoChemical Modeling with PHREEQC Option 2 You may specify that the Surface assemblage is defined to be in equilibrium with 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 Solutio
277. ternal Key e Form Label e Description e Formula e Formula Weight g Mol e Valence e CAS Registry Number e Unit e Format Chapter 3 AquaChem Menu Commands A Modeled Parameter requires the following Parameter Details 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 Formula Chemical formula for the parameter Formula Weight Formula weight for the measured parameter For many Measured Parameters there is an option to calculate the formula weight select a measured parameter then you will see a Calculate FMW button appearing below this dialogue Press this button and AquaChem will automatically calculate
278. 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 8 Calculations Options Table View If you select View gt Options while a Table View window is open this will load the Table View Settings dialogue for defining the view of the Table i e available parameters table layout etc Alternatively you may use the Options icon from the AquaChem toolbar 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 Chapter 3 AquaChem Menu Commands 3 4 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 focus on specific sites or locations and produce site specific plots and reports NOTE The Filter options apply to both the Stations and the Samples For example when a station is temporarily omitted all samples associated with that station will also be temporarily omitted from the active
279. the Samples tab is active in the main list the find will allow you to build and run a Find operation on samples if the Stations tab is active the find will be applied to stations Find Duplicates The Find Duplicates utility allows you to find and remove duplicate samples or stations Find Duplicates m Options Search for duplicates is based on the following parameters o Match all parameters C CUSTOMER O LABCODE hd 24 Find Remove Duplicates Samples having Duplicates 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 74 Chapter 3 AquaChem Menu Commands 3 3 View Menu Table View View Menu 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 is a conveni
280. 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 Determine the time required for a contaminant to fy decay to a specified concentration Cit 01 fio C t 0 initial concentration C fi C1 target concentration C 2233 Press Calculate and the t C1 time to reach target concentration will be calculated Problem Type 2 city Determine the concentration after a specified C t 00 fo amount of time tl C t 0 initial concentration Citl 2233 t1 target time duration Press Calculate and the C t1 concentration after a specified time will be calculated This calculator accounts only for degradation effect using the following equation Chapter 6 Tools C t C1l e where k residence time Other effects such as dilution transport etc are not taken into account with this tool The Aquachem mdb database currently contains degradations rates for approximately 90 contaminants Other user defined half lifes may be entered for those chemicals not available in the database A complete set of degradation rates can be found in the following reference Howard P H et al 1991 Handbook of Environmental Degradation Rates Lewis Publishers 775 p 1991 6 1 3 Find Missing Major Ion If information for one of the major anions or cations Na Ca Mg Cl HCO3 SO4 is missing from a sample you can use t
281. the following warning prompt AquaChem 4 0 Ea os 2 Do you want to create symbols for all imported new Stations 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 help feature which can aid in plotting your sample data later on Yes to accept this feature The last dialogue in the import options contains a summary of the import routine Please check that all of your samples stations and parameters have been successfully imported Close Upon closing the import dialogue you have the option of saving the Import Settings To ignore this option No 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 28 The next step to building a new AquaChem project is to assign symbols to your samples 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
282. 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 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 173 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 modified by selecting the parameter and using the de or kd buttons to move the position of the selected parameter The Log Scale check box allows you to switch all of the axes on the radial plot to a log scale This is often used when the parameters that are plotted range through several orders of magnitude e g when plotting major and minor or trace elements Under the Options tab the Fill Style will allow you to edit the appearance of the plot The Color and Pattern in the Fill Style can be modified by clicking on the El button The Radial charts will be titled automatically based on the parameters defined in the Preferences section To enter a new plot title simply delete the Title and enter a n
283. the plot to a printer Close to close the print options window and return to the AquaChem active samples list 37 2 2 3 Saving Plots as Graphics File Upon returning to the main AquaChem window you will see that the active sample list window is 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 it may be inserted into an external report Piper plot window to make this the active window File from the main menu and then choose Save or press the Save icon in the Toolbar 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 type Piper as the filename for the plot Save The plot will be saved as a WME 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 Xx 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 38 AquaChem allows you to choose from 7 data analysis reports and also allows you to customize your own reports For this demonstration you will briefly examine the generic Report options and create a Sta
284. the various aquifer properties you require for some of the PHREEQC simulations Close The Close button closes the PHREEQC input dialogue Bun 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 There are four tabs associated with the Calculator button General Surface Complexation Exchange Capacity and Mineral Assemblage These are shown and described below PHREEQC Window Layout 245 Aquifer Properties Conversion Porosity Density g cm Volume of rock liter per liter of poremater Mass of grains kg per liter of poremater 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 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 estimat
285. this site Measured Calculated Modeled Description Station Farameter Group Organic Chemicals az Hide Mor Detects Anions ab Trichloroethplene vinyl chloride Ij a gt gt I Save Close In the Measured parameters tab beside the Parameter Group label there is a combo box listing the available parameter groups for the database 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 3 11 3 Aliases The third tab in the Database dialogue is the Aliases tab 114 Chapter 3 AquaChem Menu Commands na Database Description 180 of water oxygen 180 of dissoved 504 Deuterium Calcium Chloride Carbonate Conductivity us cm Sample density g cm3 eH mi Bicarbonate Potassium Lithium Magnesium Sodium log H Date parameter used for time series plots Depth of sampling point rm Silica Calcite Saturation index Sulfate Compress Database Parameter 2H Ca CI c03 COND DENSITY EH SAMPLE_DATE SAMPLE_DEPTH Si SI_CALCITE 504 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
286. tice This software is protected by both Canadian copyright law and international treaty provisions Therefore you must treat this soft ware JUST LIKE A BOOK with the following single exception Waterloo Hydrogeologic Inc authorizes you to make archive copies of the software for the sole purpose of backing up our software and protecting your investment from loss By saying JUST LIKE A BOOK Waterloo Hydrogeologic Inc means for example that this software may be used by any num ber of people and may be freely moved from one computer location to another so long as there is NO POSSIBILITY of it being used at one location while it is being used at another Just like a book can t be read by two different people in two different places at the same time Specifically you may not distribute rent sub license or lease the software or documentation alter modify or adapt the software or documentation including but not limited to translating decompiling disassembling or creating derivative works without the prior written consent of Waterloo Hydrogeologic Inc The provided software and documentation contain trade secrets and it is agreed by the licensee that these trade secrets will not be disclosed to non licensed persons without written consent of Waterloo Hydrogeologic Inc II Warranty Waterloo Hydrogeologic Inc warrants that under normal use the material on the CD ROM and the documentation will be free of defects in materials and workman
287. tion Create new 85 Delete Duplicate 86 Edit 86 Station Details Window 16 Symbols Assign 87 Automatically Generate 90 Create 89 Create new symbol group 88 Edit 89 Symbol Fonts 67 7 Table View 75 Create 7 Default 78 Options Tempate Designer Creating new templates 6l 276 Tools Menu 97 W Water Quality Standards 117 Create Preferences and Settings 66 Index
288. tion 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 The first three tables are used by AquaChem for internal calculations and can not be modified e Degradation Rates e PHREEOC Phases e Periodic Table The remaining table is an example of user defined table e Adsorption Isotherms These tables can be modified by selecting File from the main menu and then Database These tables are used for lookup purpose only 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 one example Look Up Table which is meant for demonstration purposes only and do not represent a complete dataset This provides 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 specific 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 2 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 LookUp Tables 229 half life
289. tion 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 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 PHREEQGC 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 the 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 ID LOCATION STATIONID SAMPLE_DATE WATERTYPE Sal El T Waterloo MT 2201936 CA NA SO4 CL HCOOS o Waterloo MMT 6715 1997 CA NA SO4 CL HCOOS 9 Waterloo BAe 1 6 1998 CA NA SO04 CL HCOS 10 Kitchener 6 6 1992 04 504 HCO3 11 Kitchener M3 6 6 1993 C HCO3 504 12 Kitchener ba 671571994 C4 SO4 HCO3S 13 Kitchener Wia 25 1995 CA HCO3 504 m 4 Add pure Water Solutions Description 2 pure ater x Default Unit ppm You must specify at least one solution for
290. tions Tree Simulation Input File Output File Spreadsheet Save The PHREEQC Input dialogue consists of several options and settings that apply to the entire PHREEQC 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 244 Chapter 7 GeoChemical Modeling with PHREEQC Output File This provides a view of the PHREEQC output file in text format Spreadsheet This provides a spreadsheet preview of the PHREEQC output file The bottom of the PHREEQC Input dialogue contains several buttons Save 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 Clear The clear button clears the contents of the input file and allows you to create a clean new input file Calculator The Calculator button loads the Aquifer Properties Conversion dialogue and allows you to calculate
291. tions available for plotting each symbol on the site map Map Plain Symbol The Plain Symbol type will plot the symbol shapes sizes and colors as they are defined for each sample group Press the Edit Symbols button to access the Define Symbol or Line dialogue for viewing or modifying the symbol settings for the database Map 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 By default AquaChem selects Na as the proportional 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 simply type in the Internal name of the desired parameter in the Parameter field or click the El 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
292. tistics Report The Statistics Report provides 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 Statistics Report for all samples in the active list Reports from the main menu and then choose Statistics OK to accept the default report settings Chapter 2 Getting Started The Statistics report window should be shown on your display similar to the one below jg Statistics ES Unit Parameter Min Maz Average St Dey Dev Coet O25 G50 075 Sample Num 101 0 3330 200371 61 945 40 897 117 6 2536 2 36 2 6 361 0 125 071 128 979 103 125 130 65 0 1280 5 0 2639 20 061 4 544 22651 18 8 20 6 28 269 0 33456 92 998 39 531 ba 755 7 204 0 19 2 536 120 157 14425 1 038 7 199 Print Save Close The minimum maximum arithmetic mean standard deviation as well as other values of interest will be calculated for the selected database parameters NOTE You may need to adjust the column widths in order to see the full column headings and the entire contents of the report The following section describes some of the options available for Reports 2 3 1 Reports Options To see statistical analysis for other parameters you need to return to the Report options To do so click View from the main menu and then choose Options The Statistics report options dialogue on the right side allows you to add or remove parameter
293. tity 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 S0 4 gt HCO3 C03 then all HCO3 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 hard particles 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 1 Non Carbonate Permanent Hardness Parts of Ca and Mg in excess of HCO3 Carbonate Temporary Hardness Parts of Ca and Mg which are balanced by HCO and thus can precipitate as CaCO3 ElectroNeutrality Cations Anions Cations Anions expressed as a percent Sum of Anions Sum of all measured anions for the sample in meq The AquaChem Database 129 130 Sum of Cations Sum of all measured cations for the sample in meq I 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 The functions Exceeds_Levl Lev2 Lev3 may be used in the Find utility If you have multiple samples it is very convenient to search for all samples that excee
294. 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 will appear Simply choose the desired parameter and press the a Select button and this parameter will be included in o the report You can use the En button to sort the 7 sA4MPLE_DEPTH parameter list alphabetically allowing you to quickly FLOW locate a parameter In addition some reports allow os you to choose from several parameter categories TEMP_FOR 3 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 Select Close 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 Chapter 5 Reports EN 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 jg Statistics ES Unit Parameter Min Ma Average St Dev Dev Coet G10 S M E Z M E Sample Num 108 101 0 333 0 200371 31 945 40 897 108 2 2 114 28 361 0 125 071 126 979 103 125 324 J17 2 292 30 26 9 20 061 4 544 22651 11 0 5A 1 008 28 269 0 93 507 92 986 39443 462 4 1 640 E 750 Teog 0 191 2
295. ton 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 up and down buttons 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 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 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 display 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
296. ts Edit Preview Sample Summary Duplicate X Example Description pa Example Report Template none bd Number of Rows 20 Number of Columns 5 Default Font Times New Roman A e button to create a new report A new line will be added below the Sample Summary Report at the top of the dialogue with the name New Report se NewReport and enter a name for this new report Chapter 5 Reports 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 e 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 This will present you with a blank grid spreadsheet containing 20 rows and 5 columns as shown below Report Designer x Reports Edit Preview Report Designer 209 210 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
297. tton deletes selected sample station Find button finds samples stations Options button views the options for sample station list or Table View options Show all button shows all samples stations in the active list Show only selected button shows only selected samples stations in the active list Omit selected button removes selected sample station from the active list Assign Symbol button assigns a symbol to the selected sample s Identify button identifies sample data used on the selected plot s 21 22 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 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 Saving Plots as Graphics File Creating Reports e Reports Options 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
298. tton in the lower left corner of the window or select File gt Print from the main menu or press the a 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 press the Close button Chapter 4 Plots 4 5 Plot Details This section describes each of the AquaChem plots and the options available for each plot 4 5 1 Box and Whisker The Box and Whisker plot displays a statistical summary of any measured database parameter s The Box and Whisker plot can be displayed in two forms e Box and Whisker Multiple Parameters e Box and Whisker Multiple Stations 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 amp Whisker Plot Options PAs Minimum ao M animum Auto Interval auto A Minor Ticks Format Unit Log Scale Interval Title Parameters Title Concentrations mm A e Grid Set Default 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 e
299. ture of their source If the ranges of every potential source is given an analyzed value can easily be attributed to one of the sources The range definition can be used with the range_name function in the Report Designer For example the range name pH will return the name of the respective interval name in which the current pH value is included 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 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 Parameter Details COND Mame o COND Electrical Conductivity 0 us cm 0 250 250 750 Hi 250 2250 C4 Wern High 2250 10000 Close 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 The AquaChem Database 123 3 11 7 Thermometers 124 The next tab in the Database options dialogue is the Thermometers tab as shown below Sh
300. u may choose the parameter s that you want plotted Use the and x buttons to add or remove parameters and the up de or down buttons to change the order of the parameters After the parameters are added you need to specify the corresponding symbols and symbol names in the options beside the Parameter Properties To do so simply select the parameter and type in a Name for the symbol Then under the Symbol frame you can define the symbol properties such as Symbol type Color and Size in the options below Press the symbol button beside the Symbol label and a mini dialog will appear showing the available symbols as shown to the right Select a symbol character from here then click OK Under the Line frame you can specify the Line style using E Color and Width and Visible to hide or show the line An example of the Time Series Multiple Parameters plot is shown in the figure below Chapter 4 Plots Plot Details Concentration OPS Seo CS 12015120 oe 0516115097 051001156 Time If the Time Series Multiple Stations is selected then the following options dialogue will appear Time Series Plot Options Name EJ ew gpymbol You must choose a single Parameter from the combo box at the top of the options dialogue then under the Stations Properties frame below you may choose the Stations group s that you want plotted Use the and x buttons to add and remove stations fields and choose the stations fr
301. ual sample details Measured parameters which exceed these pre defined levels are flagged as red orange or yellow 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 Standards can be modified by simply editing the existing values beside each parameter or importing a complete set of standards from a text file For each parameter in the database you may define up to three guideline levels To view the properties of each Water Quality Standards press the E button beside the Standard name at the top of this dialogue You should then see the following dialogue The AquaChem Database 117 118 Water Quality Standards Mame WHO Guidelines 2003 Reference EN Active Levels fi MCL Level 1 MCL no In this dialogue you may define the Standard Name Reference Active Levels and names for each Level Or you can create new standards by pressing the button this process is explained further below Each guideline may have a maximum of three levels the three levels are colored red orange and yellow and the colors cannot be changed These colors will correspond to the background of cell values which are marked for exceeding the respective guideline level Values that exceed Level 1 are shaded re
302. ul for filtering the active list to include only those samples or stations which meet a set criteria To run a Simple Search e Enter a parameter in the Parameter field or click El button to select a parameter from the list e Select the desired Operator lt gt LIKE 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 The records which satisfy this criteria will then be highlighted in your active list You can now use the filter options in the active list to create and save the selected samples stations When you select Advanced Search the following dialogue will appear Find ES Simple Search Advanced Search Build Search Criterion Parameter Operator Value TDS Po E oo Add Parameter Operator AND NA lt A 500 mg l x CA lt 500 mgl C Add hits to current selection Options a Clear current selection before Select representative samples query only Clear Apply Close This option allows for a more advanced search of your database It allows you to combine queries with logical operator
303. uration 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 the calcite saturation index calculation you need a field SI_Calcite specified in the Database Options Modeled Parameters section Option 2 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 or you would like to compare the measured pH value to the modeled value Option 3 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 Option 4 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 Option 5 For a more advanced simulation AquaChem provides li
304. 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 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 i Sample List 0 Active Samples Stations Samples Filter Selection ID SAMPLEID LOCATION STATIONID SAMPLE DATE WATERTYPE SYMBOL Creating a New Database 25 At this point you can now 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 1s to import the data from a text file this will be demonstrated below 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 1s imported the station data can be imported the same time as the sample date 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 whi
305. ution 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 Saturation 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 If SI lt 0 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 This value is typically used for transport problems in order to define a pure phase assemblage 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 calcite is 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 equilibration with calcite will be terminated if the amount specified for the alternati
306. value is 1 Only integer values are accepted Common Plot Features 139 Format Sets the numeric format for the labels on 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 Units Defines the units for the parameters that will be plotted on the selected graph mg L mmol L mol L meq L ppm AquaChem will perform an automatic unit conversion on each data point before it is plotted on the graph Fonts The default fonts for axes title and labels can be modified by selecting the A button The Font dialogue provides a selection of all available Windows true type fonts font sizes and font styles 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 Grid Displays gridlines on the plot with the same interval as the labelled ticks 4 1 2 Title Tab For most plot types the second tab in the plot options dialogue is Title 140 Chapter 4 Plots Ases Title Symbole Legend Plot Title Enter Plot Title Here A Position Abo
307. 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 2 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 6 2 3 Periodic Table This tables provides information for all elements in the Periodic Table This includes Name Formula Mass Valence CAS and Group Name 6 2 4 Adsorption Isotherms This table includes details on adsorption parameters for several chemicals 6 3 Modeling The Modeling option under the Tools menu provides links to the PHREEQC geochemical modeling utilities PHREEQC provides five 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 Basic forward modeling such as mixing samples adding minerals or chemicals to a solution or raising temperature Option 5 Advanced modeling such as transport calculations inverse modeling etc 230 Chapter 6 Tools Modeling Option 1 AquaChem allows you to quickly calculate sat
308. ve Plot Shift From Ase fi cm Alignment Fight justify Set Default In this tab 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 v 4 0 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 plots Common Plot Features 141 NOTE This feature is applicable only to plot types that represent one distinct sample per plot Pie Radial and Stiff plots only 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 fw
309. ve mineral phase is consumed prior to equilibration with calcite It should be noted that if the alternative phase is specified Chapter 7 GeoChemical Modeling with PHREEQC the amount of the mineral phase must be equal to zero i e it is not possible to have both an excess of the specified mineral phase and the alternative phase 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 Save Solution as allows you to save the composition of a simulation by creating a new equilibrium phase 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 for another on a solid surface Intrusion of fresh water into marine sediments or seawater into coastal fresh water aquifers are probably the most obvious examples for this mechanism Fresh water typically is dominated by Ca2 and HCO3 ions due to the presence of dissolved calcite whereas in seawater Na and Cl are the dominant ions Sediment in contact with sea water will often have large concentrations of Na Whe
310. when this dialogue appears Creating a New Database 23 Open Database 21x Look in a Aquachem40 Ej ex a File name Demo aqc Open Files of type Database files aqc C canca D T Open as read only 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 Save in E Aquachem40 ej ex a Demo aqo File name Sample Save as type Database files aqc nd Cancel Open as read only e Browse to the appropriate folder the default folder will be your AquaChem40 installation folder C AquaChem40 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 New Database New Database Mame C 48quachemdD4s ample 4010 Based on Template C 48quaChemdDA TEMPLATE TPL El 24 Chapter 2 Getting Started 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
311. ydrogeologic com or e mail us at 2003 Waterloo Hydrogeologic Inc training flowpath com Waterloo Hydrogeologic also offers expert consulting and reviewing services for all numerical modeling projects concerning groundwater flow and solute transport For further information please contact us at consulting flowpath com Other Products by Waterloo Hydrogeologic Inc 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 Pro e Visual MODFLOW 3D Explorer e WinPEST e RISC WorkBench Visual PEST e Visual Groundwater e WHI UnSatSuite e Visual HELP e Remediation ToolKit e Aquifer Test Pro e FLOWPATH II Visual MODFLOW Pro 18 the largest time saving breakthrough since the release of MODFLOW for building calibrating and analyzing groundwater flow and contaminant transport models Setting the environmental industry standard Visual MODFLOW Pro is a pre and post processor for MODFLOW MODPATH and MT3D RT3D Visual MODFLOW Pro is the complete package for groundwater modeling and includes the Visual MODFLOW 3D Explorer and WinPEST see descriptions below Visual MODFLOW 3D Explorer 18 a built in 3D visualization system for displaying and animating Visual MODFLOW models using state of the art 3D graphics technology The advanced visualization capabilities of
312. 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 Save Options The Save Solution as option in the step frames allow you to save the current simulation and a defined name You may afterwards continue to model with one of the USGS GUIs that provide more advanced coverage of the PHREEQC features 250 Chapter 7 GeoChemical Modeling with PHREEQC 7 3 Creating PHREEQC Input Files The PHREEQC interface in AquaChem v 4 0 has been re designed to allow for more flexibility when creating and modifying input files The following improvements have been made e The entire PHREEQC simulation is now saved to memory this means that steps solutions and reactions will be added automatically to the input file as they are selected e As shown above in the PHREEQC Window Layout the input dialogue now contains a Navigator tree on the left side of your display and a main input window on the right side of your display This allows you to quickly navigate through the simulation options and to make quick changes and re run a simulation 7 3 1 Simulation Steps A PHREEQC simulation may consist of several steps Each step must contain at least one solution 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 t
313. you to change the order of the selected reports upwards as they appear in the Reports menu in the main menu LA 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 KN The add button creates a new report The delete button deletes the selected report Ea The Duplicate button creates a duplicate copy of the selected report This allows you to quickly modify an existing report without having to create a new one from scratch Duplicate The Save button at the bottom of the dialogue saves the current report information Y o The Close button closes the Report Designer dialogue Ose In order to quickly learn the functionality of the Report Designer an example has been provided below 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 in AquaChem Below is the layout that will be used for this simple example report Report Designer 207 208 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 Repor
314. your AquaChem samples as initial solutions 100 Chapter 3 AquaChem Menu Commands 3 9 Window Menu All open AquaChem windows are listed in the Windows drop down menu and can be activated by clicking the window s title in the Windows drop down menu Tile Vertical Arranges open windows side by side Tile Horizontal Arranges open windows one above the other 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 Waterloo Hydrogeologic Inc This concludes a review of the AquaChem menu items The following sections describes the components of an AquaChem database Window Menu 101 3 11 The AquaChem Database 102 In this section you will find information on the AquaChem database This includes e Parameters e Parameter Groups e Aliases e Lookup Tables e Water Quality Standards e Ranges e Thermometers and e Calculations An AquaChem project database files are saved in a Microsoft Access 2000 relational database format The projects are saved with a unique file extension filename 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 Access and critical changes were ma

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