Stoichiometry USER MANUAL
Contents
1. is OFF and 58 443 when the setting is ON flagged dThis setting can lead to rather small inaccuracies in certain calculations like fractions The fraction of CI in NaCl is 35 453 58 44276928 0 606627654 with this setting OFF and 35 453 58 443 0 606625259 when the setting is ON flagged Smiles drawing shows two user definable options the option to include hydrogen atoms in the drawings the size of the drawing in pixels limited to minimum 50 and maximum 1500 pixels The default value is 200 pixels Stoichiometry User Manual 22 32 dThe buttons Backup and Restore will backup and restore the abbreviations the atom and isotope weights that you have changed using the Settings form and the list of reactions 4 8 Help screens Some quick help is provided in the Help menu item 4 9 About screen This screen informs you about the version number and software key The support button gives the possibility to enter a licence string If you like this software and use it regularly you can donate to support further development 1 To donate use PayPal www paypal com with these data Recipient s Email stoichiometry skynet be Amount your choice Currency Euro preferred or another currency Category Private choose gift Email Subject Your email address 2 Then send your product code to me by email You can find your product code by clicking Stoichiometry gt About in Mic2. O 0 2 Press Draw Smiles A picture representing the SMILES string will be placed on top of cell Al Stoichiometry User Manual 17 32 Insert Page Layout Formulas Data Review View Developer Add Ins Stoichiometry A Search Molecule E Kel E PT E 3 gt H Introduce PA Reel ED Help a Chemical Format gt Remove N dP About Molecule Dilution Composition Extract Draw Manage Settings Weight atoms Smiles gt Exit Quick Calculations Cell Operations Reactions 5 Abbreviations Stoichiometry Picture 1 A Define Calculate Search and Format Remarks The size of the drawing is by default 200 pixels The size of the drawings can be changed in the Settings screen see 4 7 2 It is important to choose a suitable pixel setting because the quality of the picture reduces when scaled inside Excel By default hydrogen atoms are not shown in the pictures but this setting can also be changed in the Settings screen see 4 7 2 Stoichiometry User Manual 4 6 Abbreviations Add Delete Introduce Remove 4 6 1 Adding and Deleting user defined abbreviations A powerful way of dealing with sometimes long formulas is to use abbreviations Using the menu Add Delete abbreviation they can be defined for later use in the spreadsheet Example Suppose that you work often with citric acid or citrates in formulas and reactions then you could define Cit as
3. Stoichiometry User Manual 2 32 1 INSTALLATION Microsoft Excel has to be installed on your computer in order to use this software The software is developed as an Excel add in but compiled in a file named Stoichiometry exe to compact the file and to speed up the calculations The distributed file is zipped Stoichiometry zip so you have to open the zipped file and copy the file inside Stoichiometry exe to a folder of your choice Installation is not needed the add in is started by double clicking the file Stoichiometry exe from the directory in which you have copied it in After starting anew menu Stoichiometry appears as can be seen in the following screenshots ares File Home Insert Page Layout Formulas Data Review View Developer Add Ins Stoichiometry fA Search Molecule 5 A Es a a oh gg zy H Introduce F Se Herp T Eh l E About ai Chemical Format Remove Molecule Dilution Composition Extract Draw Define Calculate Manage Settings Weight atoms Smiles X Exit Search and Format Quick Calculations Cell Operations Reactions Abbreviations Stoichiometry Al In case the add in does not start please check the following e Are the settings in Microsoft Excel such that the use of addins and macros are allowed Check the settings under Options Trust Center Trust Center Options e Is your antivirus program or firewall configured in a way that it does
4. in that reaction Gal File Edit wiew Insert Format Tools Data Stoichiometry Window Help Type a question For help e 7 Ea x Paste Special a e B Z U hh Ss a a a a a oe T GETPIVOTDATA ReacWeight B1 B 1 B 3 B 5 4 B48 B5 A5 a sis Po SVE WS ReaciWeight B1 091 093 095 0590 65 45 UOCI Navlrel Hel Function Arguments 100 Uoecp Reacveight Molecule F Ucz res H20 Reactants 6 1 45 3 UOC Na2cr207 nae Products 645 5 8 uo2cle crcs t KnownMolecule 65 ee UOecl2 KnownWeight AS 100 95 30717317 No help available Molecule Formula result 95 50717317 Help on this Function Moa M Sheeti Sheet Sheets lt N alo en aE ESTEET Ln A M gt Draw AutoShapes t S Edit MOM Example See the screenshot above the reactants of the reaction are typed in cells B1 B3 and the products are typed in cells B5 B8 The weight of the known molecule UO2CI2 is typed in cell A5 and the weight of the unknown UOCI2 is then calculated by typing the formula ReacWeight B1 B1 B3 B5 B8 B5 A5 in cell Cl When the addresses for the reactants reagents and the known molecule are typed in as absolute addresses this formula can be copied to cells B2 B3 and B5 B8 to calculate all weights in this reaction Stoichiometry User Manual 32 32
5. 6 CaCO3 AtomeExtract B6 1 7 Function Arguments 10 AtomExtract 11 Molecule B 12 AtomIndex i 13 14 No help available 15 16 17 18 19 Formula result C 20 Help on this function 21 eee Example atomextract CaCO3 1 returns C if cell B6 contains CaCO3 then atomextract b6 1 returns C With this function all atoms of a number of molecules can be extracted as shown in the example below by copying the formula in cell C6 to all cells in the range A B C D E F G 1 2 3 A 5 1 2 3 4 5 6 6 Caco3 atomextract SB6 CS5 7 Nacl Na cl g Na ca is oh 18070 Na 5 Ca 9 C H Cl Mgo H C o Mg cl Stoichiometry User Manual 27 32 5 3 AtomNumber atom Calculates the atomic number of atom atom is a text string or a reference to a text string representing a valid atom A B Z D E F E H my T F 3 4 z Function Arguments 6 AtomMumber f Atoom 42 5 10 Ho help available E 11 12 13 14 re Formula result k 17 Help on this Function 15 os 20 el m M 4 F HN Sheet1 Sheet Sheets i al I Aim Example AtomNumber Ca returns 20 if cell A2 contains Ca then AtomNumber A2 gives the same result Stoichiometry User Manual 28 32 5 4 MolWeight molecule Calculates the formula weight of molecule molecule can be a text string or a reference to a text string representing a valid molecule
6. 00477 as the weight of this isotope using Cl the software will take 34 96885268 as the weight of this isotope being 3 C the most abundant isotope The software recognizes 3178 isotopes The list of isotopes can be seen in the Settings screen Reference http www nist gov physlab data comp cfm NIST Standard Reference Database 144 Online September 1999 Download July 2012 Chemical format In order to make the spreadsheet cells with chemical formulae more readable a function Chemical Format is provided in the menu to correctly upper and lowercase the different indices see 4 1 Stoichiometry User Manual 5 32 4 MENUS The Stoichiometry menu is divided in several groups see the pictures on page 3 1 Searching for molecules and formatting cells which contain chemical formulae 2 a group of quick calculations molecule weight dilution of a given solution percentage composition of a given chemical and calculation of the coefficients of a given chemical reaction These calculations are made in a pop up box where the data are typed in and the result of the calculation appears in the box 3 cell operations to extract all the composing atoms of a chemical and to draw pictures of SMILES strings in the spreadsheet 4 defining reactions and calculating with stored reactions 5 a group of functions that enable you to work with your own chemical abbreviations 6 settings for this add in and 7
7. 20899 http webbook nist gov retrieved August 2010 and from http en wikipedia org wiki List_of inorganic compounds retrieved August 2010 The author does not take any responsibility as to the accurateness of the names or formulae Further information and more elaborate searching algorithms can be found on the above mentioned websites 4 2 Chemical Format Selecting this menu item will format the selected cells If the cells contain text data they will be replaced with formatted text Examples of non formatted column B and formatted cells in column C are given in the following screenshot Stoichiometry User Manual 7 32 Unformatted After formatting Na Na cl cl 37Cl Cl Ca SO4 Ca SO Na2Ca SO4 2 Na Ca SO 5 Na2 1Ca 2 SO4 2 2 Na Ca SO Na2Ca 1704 2 Na Ca S O Na2 1Ca 2 S 1704 2 2 Na ca s YO Remark atoms preceded by two signs for most abundant isotope will be formatted as Atom To format formulae Select the cells to be formatted Choose Chemical Format Stoichiometry User Manual 8 32 4 3 Quick Calculations 4 3 1 Molecule Weight After choosing this menu a pop up screen will appear in which you can quickly calculate the formula weight of a molecule Weight calculations vWlolecule r Gyen e E Ce Calculated _ J 110 9534 g 5 SSS lose It takes a valid chemical formula as
8. A c D E F G I paa 2 caso4 3 HCI oe cack aghtas 6 H2504 Es 7 Function Arguments m Molweight me Formula 45 Fs aciz 110 9834 No help available Formula K Formula result 110 9834 Help on this Function 21 we M 4 gt bt Sheet1 Sheet Sheets lt T alo Example MolWeight CaCl2 returns 110 9834 if cell AS contains CaCl2 then MolWeight A5 gives the same result MolWeight Ca 36CI2 uses the weight of the chlorine isotope Cl in the calculation MolWeight Ca Cl2 uses the weight of the chlorine isotope Cl in the calculation this isotope being the most abundant isotope of chlorine see also page 5 5 4 1 MonoIsotopicWeight molecule This function calculates the mono isotopic weight of a molecule It is calculated by summing the weights of the most abundant isotopes of the atoms of which the molecule is composed of This calculation is particularly used in mass spectroscopy 5 4 2 NominalWeight molecule This function calculates the nominal weight of a molecule It is calculated by summing the nominal weights of the most abundant isotopes of the atoms of which the molecule is composed of e g C 12 H 1 O 16 This calculation is particularly used in mass spectroscopy Stoichiometry User Manual 29 32 5 5 MolFraction molecule part Calculates the weight fraction of part in molecule molecule and part can be text strings o
9. C6H507 the citrate anion Doing so formulas like H3Cit or Na2HCit can be entered in cells and the program will recognize these Cit as C6H507 in all calculations To define abbreviations choose Add Delete abbreviation Add Delete Move Abbreviation i Delete or move an existing abbreviation Abbreviation Formula Add a new abbrewation Abbreviation Formula K Fill in the abbreviation e g Cit in the lower box on the left and the corresponding formula in the lower box on the right Click on Add and the new abbreviation will appear in the list above Error messages will appear if non allowed abbreviations are typed in the box The buttons Backup and Restore let you make a backup of the list of abbreviations and give the possibility to restore the abbreviations important note The software will use these abbreviations in the order they appear in the list When abbreviations are introduced in a formula the abbreviations in the list will be taken one by one and compared with the formula in the cell When the same sequence of characters is found these will be replaced by the abbreviation Suppose you have defined abbreviatons that refer to formulas that are almost the same e g Aq for H20 and Perh for H202 Then when Aq is in the list before Perh the action Introduce abbreviation on a cell which contains H202 would result in Aq which is not corr
10. afterwards recognized in calculations EOIN S TAB LATION oacecircccccavascsscsuntpeavesaavsuscoaswaseavecyensessteakavcavedundentecace en EEO RA ENEN sansa EOE oaae 3 ZOVER VB VY ceckssncsvesceveveascsvaveassssetesvateasuansnuecteaatnass senses EOE EAEE E 4 JENTERING CHEMICAL FORMULAE iscsevsssnsccss vag sonsseckccecsscenssstueeasadaws tas scesesensasscbsnedssesawks vaesdaveececasaassvaveostaceesbeusssess 4 A MENUS areenide roser erT E RNE N ENEE EE 6 A Ve MOLEC URE SEARCH oietan t E E E E ea A E A 6 BoD C EC A FORMAT ironinen a R A a O E A 7 4 ie DUICK CATCULA TIONS vrein dann tua E A E EET O ER ATEN 9 Tobe Molecule Wea i enera A ease eas ee Sesees at ate uae heap ete eee 9 PhS 2 MINA Ooo ise a sae ag Pe T Hea Sh hee hala Se Macaig AS oe Maye su Denne 10 2 Ole Yes or 6 111 1s 1 10 DOr pen Re cere ee per ene cer er mente tree tens aire E E A reenen sree tteee 11 AA RBAC TIONS iiaeo ccna E E E E E nates eee 12 Ae Dene enna a a a a a E eee 12 TAC alale a EN E E ee ee cee 15 BO BEI OPERATION onara a a a a E a 16 A l Extat Atoms to A TAN CC misses a a A E E E AS 16 De B aE a EEEE A E EAA N N E EE E E T N A A AT T AT 17 4 6 ABBREVIATIONS ADD DELETE INTRODUCE REMOVE ccccccccccccecescsssssesesceeeececceceeeeeeeaauaesseeeeeeeeceeeeeeeeeeaas 19 4 6 1 Adding and Deleting user defined abbreviations ccccceceeseseeseeeeseeeeeeeeeeeeeeeeeseeeeeeseeeeeeeeeeeeseeeseeeeeeeseeeseeeeeeeeeeeeeees 19 40
11. 2 Delenie abbrevid rons onm Helis Errei a a a a a a a wees insets 19 4 6 3 Introducing Removing abbreviations in formulas in the spreadsheet cc ccseseseseseesesessesesessesesesesesesesessessssesseags 20 P E ETIN ae O E e E 21 4 91 Changing theatom and 1s lope Were WIS s2s 622 10sec dresses ee va se eens ace eee esd eee eee T 21 B72 MAM O IMO Lie Orn fase e eres etches ea ct scateent ocean he cent Une dian vec tdisatel a adarlae tal Woah aaata caer S 22 AO PEEPS RoE ENS perie A eodege tems dee carte esa Paroaadtumeeseieeaminn eesansniea alate nae ieen ieee 23 TI ABOUTS C RECN 555 rau nett Ea es ta a nts ei A T a a es ees aaeeos 23 SEUNCTIONS TE E O A NETE AE 24 5 LATOMCOUN MOLECULE ATOM Jaseno a E R 26 52 ATOMEXTRACT MOLECULE ATOMINDEX Jorrit n a aa Aa E A O E ETAS 2a 5 A TOMNUMBERCA TOM ccana tsean e a a e aa A E 28 5A VIOL W BIGHT MOLECULE 652 cheats ciseicehae E A E R 29 54d MONOTSOLODICW CLAN INOVC CUE ii ig Sa IAS cis Shs chek Sedat gt aS Sli he os aa Sas Sata sates lea lata enced Sah Ai i Ss 29 IALA ONOMING WClONLINOICCUN CY acess iM ting atria a Gig Ni ee is eens Dawe da sa ee Ns wad ele eG aes 29 5 5 MOLFRACTION MOLECULE PART scinccatecsstuasaepnegaces N E I endsddoaelodge anand uc easeedasionnsaecsiioamuawiaceas 30 5 0 EACC OEF MOLECULE REACTANTS PRODUC IS ucsriatessutas stds inira a le EE 31 5 7 REACWEIGHT MOLECULE REACTANTS PRODUCTS KNOWNMOLECULE KNOWNWEIGHT 0 cccccceecesseeeccceeeaeeeees 32
12. 2 chloroethyl n n dinitroso C10H16Cl2N6o04 133 molecules found Searching for the name pipera gives a list of possible molecules which contain this string in their name When part of a formula is typed in the search box and lt Find formula gt is clicked a list with molecules appears whose formula contains these atoms Stoichiometry User Manual 6 32 When the molecule has been found in the list click Copy to selected cell to copy the formula to the selected cell on the active worksheet Automatically the name of the molecule is copied in the comment of the cell a Microsoft Excel Book Jog IEP File Edt View nsen Format Tools Data Stoichiometry Window Help Type a question for help X EF d Save as a da Ee 7 Gh 3 A E GF 2 Paste Special E oe a 710 B Z U E amp ih 3 94 Be gt Ae 5d EEE e ES Al fe CBHBF2 B E CBHBF A 1 1 Difluoro 1 5 hexadiene M 4 gt Ww Sheet Sheet Sheet3 i Draws b AutoShapess N 1 C gt 4 fl 22 8 Le A Cell 41 commented by Hugo For reference a link to www ChemSpider com is added to find chemical formulae its SMILES representation or properties Reference The list of chemicals was retrieved from http webbook nist gov chemistry download P J Linstrom and W G Mallard Eds NIST Chemistry WebBook NIST Standard Reference Database Number 69 National Institute of Standards and Technology Gaithersburg MD
13. 9999866 4 002560325415 5 01227 6 0188891 Backup Restore OK Cancel Stoichiometry User Manual 21 32 ooooa ag eee ok 4 7 2 Changing the format Click Format Settings and select the format options you prefer click OK zT Settings Format Settings Atom Weights Isotope Weights Display Abbreviations Significant digits Use least significant number of digits If checked the calculated molecule weights will be i rounded to the number of Underline digits of the atom sotope with the least precision W Bold Italic Chemical Format Smiles drawing Auto Column Width Show Hydrogen atoms Size in Pixels 200 50 1500 Backup Restore OK Cancel There are options for the formatting of the abbreviations bold italic and or underline Auto column width adjusts the width of the column to the longest molecule name at the moment when this cell is formatted with the Chemical Format function Significant digits specifies the number of digits that will be shown and used for the calculations of molecular weights If this setting is chosen the number of digits will be taken of the atom with the least number of digits in the database Example The following weights are known in the database Atom Weight Na 22 98976928 CI 35 453 Suppose the weight of NaCl is calculated then the result will be 58 44276928 when the Significant digits
14. Format Tools Data Stoichiometry window Help eNe EE e HB Oo 8h E OS Paste Special ao See Arial ye a eae iaaa Al xvi ae as a ee ee ee ee Insert Function Search for a Function Type a brief description of what you want to do and then click Go Date amp Time Math amp Trig Statistical Lookup amp Reference lll BJ Ibl RIP RD i 4 4 gt H Sheet1 Sheet2 Sheet3 I lt m ml Draw Le autoshapes ow gt AS fl 23 8 ie ow A SS Se Edit MUM By selecting this category the function names appear in the screen where they can be selected Stoichiometry User Manual 24 32 Insert Function Search For a Function Type a brief description of what you want to do and then click Ga Or select a category User Defined v Select a Function AAUP IGA UIE ary eterno scree etre cont etcetera rte et nr reece aCe tomMumber PERSONAL SLS CommentToText IsShared MolFraction Molyweight ReacCoet 4tomCount molecule atom Mo help available Help on this Function Depending on other add ins that are loaded or macro s in the PERSONAL XLS workbook it is possible that other functions also appear in this list d If you have created an Excel workbook that contains a Stoichiometry function a link is created from that workbook to the Stoichiometry files Due to the way the programs are stored within the S
15. Stoichiometry USER MANUAL This manual describes the functions and menus contained in the Stoichiometry add in for Microsoft Excel Requirements this software requires at least Microsoft Excel 2007 Windows and Excel are trademarks of Microsoft Inc Stoichiometry 2010 2013 by Hugo Bauweleers Website http chemistry in excel 1mdo com MCOT Cry ko IDESTR LBUC ED SAS ToT NO WARRANTY OF ANY KIND IS EXPRESSED OR IMPLIED YOU USE IT AT YOUR OWN RISK THE AUTHOR WILL NOT BE LIABLE FOR DATA LOSS DAMAGES LOSS OF PROFITS OR ANY OTHER KIND OF LOSS WHILE USING OR MISUSING THIS SOFTWARE You may not copy emulate clone rent lease sell modify decompile disassemble otherwise reverse engineer or transfer the program or any subset of the program Installing and using Stoichiometry signifies acceptance of these terms If you do not agree with these terms you must remove the Stoichiometry files from your storage devices and cease to use this product Table of Contents The add in enables you to use chemical formulae in Microsoft Excel Once entered in a worksheet cell chemical formulae can be formatted and used in calculations This add in provides for the basic chemical calculations like formula weight percentage composition reaction coefficients dilutions and reaction stoichiometry It also enables you to define and use abbreviations that replace sometimes long formula names or parts of formulae the abbreviations are
16. The reaction can be saved in a list for later use by pressing Add to List of Reactions see 4 4 2 d LIMITATION although in most of the cases the coefficients of a given reaction will be found there are some reactions in which it will not be possible by the used calculation algorithm Usage Enter each reactant of the reaction in a separate cell in the spreadsheet e g in the cells A1 to A2 Enter each product of the reaction in a separate cell in the spreadsheet e g in the cells A3 to A4 Each reactant and product must be entered as a neutral chemical no charged molecules like radicals or ions Select the reactants range A1 A2 dinen hold down the Ctrl key and select the products range A3 A4 The result is two separate ranges that are selected Choose Reaction H20 m Reagents n p Products E A 1 A52 AS3 5A54 1 H2504 2 NaOH lt gt 1 Na S04 2H20 m Amount of a reagent or product ic Jf o J M Calculated amounts needed or produced Add to List of Reactions Stoichiometry User Manual 12 32 Automatically the cells of the first selected range will be taken as reactants and the cells of the second selected range will be taken as products The coefficients are calculated and the reaction will be shown in the highlighted field If it was not possible to calculate the coefficients a message will be displayed Another range for the reagents or products can be chosen
17. by double clicking either the products or reactants box in this form l ey Reaction Reagents Products 3A913432 to A LS Lye 7 abies a reagent or product Select the cells that contain the products j amounts needed or produced Add to List of Reactions To calculate amounts needed of reactants or produced of products select one of the reactants or products in the drop down box and enter an amount of this molecule The amounts of all molecules will be shown in the result box 1 H2504 2 NaOH 3 Nazso4 4 H20 J fil OES YD NT E site leo teem RNA T ESS A BEN reba R 2 lt gt Naz 2 i Amount of a reagent or product H2504 100 g Add to List of Reactions Stoichiometry User Manual 13 32 To store the reaction in the reaction list press Add to List of Reactions and type a name for the reaction The reaction will then be available in the list see 4 4 2 Reaction Reagents 1431 3432 Type a name for this reaction Sulphuric neutralisation Add to List of Reactions Stoichiometry User Manual 14 32 4 4 2 Calculate By choosing Calculate the list of stored reactions see 4 4 1 is opened By selecting one of the reactions calculations can be continued by selecting the appropriate chemical and entering an amount I Reactions Select a reaction Sulphuric n
18. ect Therefore two buttons are foreseen to move the abbreviations in the list Up and Down buttons With these buttons you can arrange the list in the correct order for the previous example Perh should be before Aq in the list 4 6 2 Deleting abbreviations from the list Using the button Delete a selected abbreviation can be deleted from the list Stoichiometry User Manual 19 32 4 6 3 Introducing Removing abbreviations in formulas in the soreadsheet When abbreviations are defined as explained above these can be used in the spreadsheet To introduce abbreviations select the cells that contain formulas in which you want to exchange atom groups with their corresponding abbreviation and select Introduce abbreviation s To remove abbreviations select the cells that contain formulas in which you want to exchange abbreviations with their corresponding atom groups and select Remove abbreviation s Example In the following screen shot the abbreviation Cit as defined in the screen on the previous page is removed Select the cell containing Cit and choose Remove abbreviation s The abbreviation will be replaced by C H5O7 as shown below A B C B E F G Go ha i He CeHs07 a ea Ill 21 iI M 4 H Sheeti Sheet2 Sheets isl m il This can be reverted back by using Introduce Abbreviation resulting in H3Cit Stoichiometry Use
19. eutralisation Calculated amounts needed or produced Usage Select a reaction from the list The coefficients will be calculated and the first reagent will be selected by default Enter a quantity in the amount box for calculation of the amounts of all reagents and products To delete a reaction select the reaction in the list and press Delete Stoichiometry User Manual 15 32 4 5 Cell Operations 4 5 1 Extract atoms to a range This function finds all the individual atoms isotopes of one or several molecules and puts them in the cells that you specify Usage Select Extract Atoms from the menu A first pop up screen appears to select the cells that contain the molecules then a second pop up screen is shown to fill in the range in which the atoms should be placed choose a range large enough to hold all the atoms 1 atom cell A 2 2 KMnO4 3 CH3COOH Alternative Select the range containing the molecules then hold down the Ctrl key and select the range where the atoms should be put The result is two separate ranges that are selected Choose Extract Atoms Stoichiometry User Manual 16 32 4 5 2 Draw Smiles A picture often tells more than a chemical formula especially for organic molecules To describe the two dimensional structure of organic chemicals a special notation can be used called SMILES strings More information on these s
20. ilable Products Formula result Help on this Function M 4 gt H Sheeti Sheet2 Sheets lt T gt ee Ore Eseries inka ae ese E I Point NUM Draw Y AutoShapes Example See the screenshot above the reactants of the reaction are typed in cells A1 A3 and the products are typed in cells A5 A8 The reaction coefficient of UOCI2 is calculated by typing the formula ReacCoef A1 A1 A3 A5 A8 in cell B1 d By converting the addresses of the reagents and the reactants to absolute addresses by pressing F4 when the cursor is located in the formula in the text A1 A3 respectively in the text A5 A8 the formula changes to ReacCoef A1 A 1 A 3 A 5 A 8 This formula can then be copied to the cells B2 B3 and B5 B8 to calculate all reaction coefficients because during the copy Excel automatically changes the addresses in the formula except the addresses which are preceded by the sign Stoichiometry User Manual 31 32 5 7 ReacWeight molecule reactants products knownmolecule knownweight Calculates the weight of molecule consumed or produced in a reaction defined by a reagents range and a products range molecule and knownmolecule are text strings representing a valid molecule of the reaction reactants and products are ranges of cells which contain text strings representing the reactants and products of the reaction knownweight is the weight of knownmolecule
21. input which can be typed in the textbox Molecule When a cell on the current spreadsheet was selected when accessing this screen the text of that cell will be filled in automatically in the textbox An amount of several units mmol mol kmol mg g kg can be given as data and the result can be expressed in any of the same units Usage 1 Select a cell containing a chemical formula Choose Molecule Weight Change the amount or units if desired Close the pop up screen with the Close button Or 2 Choose Molecule Weight Type the molecule formula in the text box Change the amount or units if desired Close the pop up screen with the Close button Stoichiometry User Manual 9 32 4 3 2 Dilution After choosing this menu a pop up screen will appear in which you can quickly calculate the amount needed of a given solution to be used to prepare a second solution at a lower concentration Mlolecule Khin Stock Solution Desired Solution 125 Take 80 0 pog mL from stock solution Usage 1 Select a cell containing a chemical formula Choose Dilution Change the amount and or units of the stock solution and the desired solution the required amount of the stock solution will be displayed in the result box Close the pop up screen with the Close button Or 2 Choose Dilution Type the molecule formula in the text box Change the amount and or units of the stock sol
22. not block programs to run e If you use non english settings in Windows check if the Unicode settings are correctly installed See Windows Control Panel gt Region Language settings look for Unicode settings and adapt as indicated in the picture below Although the add in is a Unicode program in some cases changing this setting can help Regional and Language Options pe Regonas Option Languages Advanced L reuaige for renee poo Thee system setting enables non Unoode programe to depla menus and dialogs in thes naive language It does not atect Urscode pograns but i does apply bo all upes of this computer Select a language to match the language version of the nor recede peograens you want ho use English Uried States ode poge G nvgrn n babiri 238 10000 MAC Reman C 10001 MAC Japanene C 10002 MAC Traditions Chinese Big5 fv 10003 MAC Rceean C 10004 MAC Arabic CI 10006 MAC Hebrew Deigi ute account arting Apply all cethinges to tie cument user socount and to the default upe profile Loo JC cme seo Stoichiometry User Manual 3 32 2 OVERVIEW The add in enables Excel to recognize chemical formulae and use these for calculations This add in also provides a menu to access the functionality to change the predefined atom weights and to define your own chemical abbreviations and reactions It also provides functions that can be used in spreadsheet cells just like other E
23. r Manual 20 32 4 7 Settings The settings menu lets you adapt the weights of the atoms as well as change the formatting of the abbreviations Usage Choose Settings 4 7 1 Changing the atom and Isotope weights In the Atom Weights tab of the form a list of all atoms that are recognized is shown Settings Format Settings Atom Weights Isotope Weights Change atom weights Select the atom and type the new atom weight in the box Reload below To save the change press the Save button built in atom Number Name Weight lt Weights Hi 9 012182 10 811 12 0107 14 0067 15 9994 18 9984032 20 1797 22 98976928 x By selecting a particular atom a different value for the atom weight can be entered in the text box After clicking Save and OK this weight will be used by the software to perform all calculations afterwards dTo restore the default atom weights click Reload built in atom weights In the tab Isotope Weights the same procedure can be followed to change the isotope weights Settings Format Settings Atom Weights Isotope Weights m Change isotope weights Select the isotope and type the new weight in the box Reload below To save the chanae press the Save button built in _Nat Abund Name Weight _ es LOOv82503207 l 2 014101777585 3 016560492777 4 02781 5 03531 6 04494 7 05275 00000 134 3 0160293191 9
24. r references to text strings representing valid molecules The name of a single atom can also be used for part A B E D E F G H i a 2 Llasl 4 3 HCI Function Arguments 5 cacl2 6 H2SO4 MolFraction z 7 Molecule A6 H2504 5 Part 504 504 q ak es 10 0 979446465 11 Mo help available ie 13 14 15 16 Formula result 0 979446465 17 18 Help on this Function M o4 gt Mh Sheet1 Sheet Sheet3 g zl T Elm Example MolFraction H2S04 SO4 returns 0 9794 With cell A6 containing H2SO04 and cell C6 S04 MolFraction A6 C6 returns 0 9794 Stoichiometry User Manual 30 32 5 6 ReacCoef molecule reactants products Calculates the reaction coefficient of molecule in a reaction defined by a reactants range and a products range molecule is a text string representing a valid molecule of the reaction reactants and products are ranges of cells which contain text strings representing the reactants and products of the reaction cael Viii Bt File Edit View Insert Format Tools Data Stoichiometry Window Help Type a question For help F X m Save As ob er Gadi Paste Special e a i Se gt A I i ag jio Bor hl Ss A en ee eee a ce Se A ReacCoef Molecule Ai UOC Reactants 4 1 443 UOCI2 Na2cr20 eo Products 4 5 448 all Pepa Seah Seal No help ava
25. rosoft Excel when the Stoichiometry add in is active It is indicated by the Product Code field You can copy it from there by selecting it pressing Ctrl C and then paste it in your email by pressing Ctrl V 3 I will send you the licence key by return email after I received the gift As a sponsor you will get a personal license key via email Enter this key by clicking the button Enter licence key Then the support messages won t come up again You will also be informed of updates of the software Stoichiometry User Manual 23 32 5 FUNCTIONS This add in provides several functions that can be used in spreadsheet cells just like other Excel functions These functions can be directly typed into spreadsheet cells or the Excel Insert Function button can be used to help selecting the correct arguments for the functions To use the Insert Function button select a cell in the spreadsheet and click the fx button which is normally located on the standard toolbar or Formulas tab on the ribbon of Excel 2007 2010 F ook TA Home Insert Fage Layout Formulas Data Review View Developer fk H6eag6 wBsa m AP Use Insert AutoSum Recently Financial Logical Text Date amp Lookup amp Math More Name Functio k Used ki 7 k Time Reference amp Trig Functions Manager HBS Cree Function Library Defined 33 Microsoft Excel Book3 E File Edit wiew Insert
26. separation symbol The decimal separation symbol that Excel uses can be found in the options screen of Excel For clarity tons can be entered with their and symbols The and symbols must precede the charge value otherwise the charge value is believed to be unity Examples Na 1 OH 1 is interpreted as one Na atom with charge 1 and one OH group with charge 1 Ca 2Cl2 is interpreted as being one Ca atom with a charge of 2 and two Cl atoms each with a charge of 1 Isotopes have to be entered with the prefix 36Cl will be interpreted as the Cl isotope 36 In combination with the above mentioned syntax rules one can enter Ca 2 36Cl2 If two characters precede the atom name the software will calculate the isotope weight using the weight of the most abundant isotope of that atom Stoichiometry User Manual 4 32 Example Cl is the same as 35Cl because this isotope of Cl is the most abundant one The following list gives a partial overview of the isotopes of chlorine Isotope Weight Abundance 28Cl 28 02851 0 000 29Cl 29 01411 0 000 30Cl 30 00477 0 000 31Cl 30 99241 0 000 32Cl 31 98569 0 000 33Cl 32 9774519 0 000 34Cl 33 97376282 0 000 35Cl 34 96885268 75 760 36Cl 35 96830698 0 000 37Cl 36 96590259 24 240 38Cl 37 96801043 0 000 39Cl 38 9680082 0 000 40Cl 39 97042 0 000 41Cl 40 97068 0 000 42Cl 41 97325 0 000 In a chemical formula when using 30Cl the software will take 30
27. some informative screens short help function Each of these menus will be explained in detail in the following sections 4 1 Molecule search Formulae for molecules can be found in an included list of chemicals using this menu option In order to find a chemical type part of the name or chemical formula in the search box and press Find name or Find formula Example type pipera in the search box and press lt Find name gt Molecule search pipera cis 3 6 Diisobutylpiperazine 2 5 dione cis 3 6 Diisopropylpiperazine 2 5 dione 0 cis 3 6 Dimethylpiperazine 2 5 dione 1 1 Acenaphthyl 4 methyl piperazine 1 2 2 Hydroxyethoxy ethyl piperazine 1 2 yridyhpiperazine 1 3 Dichlorophenyl piperazine 14 p Fluorophenylipiperazine 1 1 Diphenyl 2 n methyl n piperazino ethanal 1 44is 2 hydroxyethylipiperazine 1 4 Bis 2 hydroxypropyl 2 methylpiperazine 1 4 4is 3 aminopropylipiperazine 1 Dimethylpiperazine 2 5 dione chd3 solution 1 4iperazine dialdehyde 1 4Fiperazinediacetic acid diethyl ester 1 44 iperazinediacetonitrile alpha alpha 2 5 tetramethyl trans 1 4 Fiperazinediacetonitrile alpha alpha 2 trimethyl 1 4 iperazinedicarboxamide 2 methyl CleH22n2o2 C10H1eN2O2 COH1ON202 Cl7H20N2 CBH1EN 202 CSH135N3 C10H12Cl2N2 C10H13FN2 CISH24N20 C8H1SN202 Cl11H24N202 C10H24h4 CoH 1ION202 COHION202 CilAH22h204 C12H20N4 C11H18h4 CF7H14N402 1 4 Fiperazinedicarboxamide n n bis
28. toichiometry application a message will be shown when the workbook containing the function is reopened afterwards This message looks like This workbook contains one or more links that cannot be updated To change the source of links or attempt to update values again dick Edit Links To leave the links as is dick Continue Continue Edit Links When such a message appears you have to choose Continue because the links to the Stoichiometry files will be restored automatically afterwards Stoichiometry User Manual 25 32 5 1 AtomCount molecule atom Calculates the number of atom in molecule molecule and atom are text strings or references to text strings representing a valid molecule and atom respectively Function Arguments abomcount Molecule Caca Calas Atom o l Fe o 5 Mo help available Formula resulk Help on this Function Example atomcount CaCO3 O returns 3 if cell B6 contains CaCO3 then atomcount b6 O gives the same result Stoichiometry User Manual 26 32 5 2 AtomExtract Molecule AtomIndex Extracts the atoms from the molecules specified in a range named Molecule molecule is a range where the cells contain text strings or references to text strings representing a valid molecule AtomIndex is a number representing the n atom found in the molecules starting from 1 A B C D E F G F 1 2 3 A 5
29. trings can be found at http www daylight com smiles http www daylight com dayhtml doc theory theory smiles html http en wikipedia org wiki Simplified molecular input line entry specification To draw a picture of the molecule represented by a SMILES string select the cell containing the string and press Draw Smiles drhis button ONLY works when OpenBabel is installed on your computer OpenBabel is a free software package for interconversion of various chemical notations and can be found on the following location http openbabel org wiki Get Open Babel Choose the option Download v2 3 2 Installer which was tested with Stoichiometry or a more recent version Install the OpenBabel on your computer to activate the Draw Smiles button Usage Enter a SMILES string in a cell in the spreadsheet e g in the cell A1 Home Insert Page Layout Formulas Data Review View Developer Add Ins Stoichiometry A Search Molecule yh Eg a if Bait 3 HE Introduce Sp Roel Heip A x R Las peene Ds Sev a Chemical Format i a About gt Remove Molecule Dilution Composition Extract Draw Define Calculate Manage Settings Weight atoms Smiles X Exit Search and Format Quick Calculations Cell Operations Reactions Abbreviations Stoichiometry fe CC1 C C2 C C C1 C 0 C3 CC CC C3C2 0 N O 0 A B C D E F G H 41 CCi C C2 C C C1 C 0 C3 CC CC C3C2 0 N4
30. ution and the desired solution the required amount of the stock solution will be displayed in the result box Close the pop up screen with the Close button Stoichiometry User Manual 10 32 4 3 3 Composition After choosing this menu a pop up screen will appear in which you can quickly calculate the composition of a molecule percentage of each atom present in the molecule Molecule hdd O 40496 63 997 gimole K 24 74 39 098 qimole Min 34 763 54 937 giinale 158 034 g mol Close Usage 1 Select a cell containing a chemical formula Choose Composition The composition in and in g mole will be displayed in the result box The formula weight is also shown Close the pop up screen with the Close button Or 2 Choose Composition Type the molecule formula in the text box The composition in and in g mole will be displayed in the result box The formula weight is also shown Close the pop up screen with the Close button Stoichiometry User Manual 11 32 4 4 Reactions 4 4 1 Define This pop up screen lets you calculate the coefficients of a chemical reaction defined by a reagents range and a products range After calculation of the coefficients an amount of a chosen molecule can be entered and the amounts of all the other molecules will be displayed in the results box The amounts calculated are for a reaction with a 100 yield no equilibrium reaction
31. xcel functions d If you have created an Excel workbook that contains Stoichiometry functions a link is created from that workbook to the Stoichiometry files Due to the way the programs are stored within the Stoichiometry application a message will be shown when the workbook containing the functions is reopened afterwards This message looks like This workbook contains one or more links that cannot be updated A e To change the source of links or attempt to update values again dick Edit Links 70 leave the links as is dick Continue Continue _Esltinks When such a message appears you have to choose Continue because the links to the Stoichiometry files will be restored automatically afterwards 3 ENTERING CHEMICAL FORMULAE Chemical formulae can be entered in spreadsheet cells as text strings Atoms are typed in as one to three characters and the first character must be a capital The software recognizes 118 atoms H to Uuo Examples H Al Cr Fe C Ba Reference http www nist gov physlab data comp cfm NIST Standard Reference Database 144 Online September 1999 Download July 2012 Molecules are entered with a maximum of 24 levels of brackets See also 4 1 for more information about inserting formulae from a database of molecules Examples CH4 Al203 CaSO4 H20 2 CH2N CH2COOH 2 2 Indices are generally integers but can also be non integer Beware to use the correct decimal
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