Suzy B Software 2

home *** CD-ROM | disk | FTP | other *** search

/ Suzy B Software 2 / Suzy B Software CD-ROM 2 (1994).iso / adult_ed / labp_usa / english.doc < prev next >

Wrap

Text File | 1995-05-02 | 165KB | 5,269 lines

*************************************************************************** * * * Laborant Professional 1.02 * * (english version) * * * * * * Universal Chemistry Package * * * * and * * * * Program for measuring data analysis * * * * Laborant Professional is PUBLIC-DOMAIN * * * *************************************************************************** Author Jens Schulz Rosenstra₧e 5 D-25368 Kiebitzreihe Germany *************************************************************************** This is the first translation of Laborant Professional : -------------------------------------------------------- A new english translation incl. TeX documentation is available next time. Special thanks for the coming translation to : Marek Bilinski 8, Pagnuelo avenue OUTREMONT, QUEBEC H2V 3B9 CANADA Jens Schulz 30th january 1994 *************************************************************************** Message from starfleet : ------------------------ Starfleet command : Unknown user object enters the LP galaxy. LP command : Object is identified as harmless humanoid. Humanoid type : curious chemistry user Starfleet command : PC clones are forbidden in LP galaxy. LP command : Humanoid uses ATARI system Starfleet command : ATARI user is given permission to enter LP sector. LP command : Welcome to Laborant Professional This is a journey into the world of laboratories and measuring datas. PC's and alcoholic drinks are forbidden in this world, bon voyage. ***************************************************************************** Table of Contents ----------------- Preface Synopsis Computer configuration Fundamentals for use of menue and keyboard 1. Work with formulas and equations 1.1. Structures of formulas and equations 1.2. Work with formula macros 1.2.1. Enter formula macros 1.2.2. Load formula macros 1.2.3. Save formula macros 1.3. Definition of equations 1.4. Equation handling 1.4.1. Load and save equations 1.4.2. TeX output of a formula/equation 1.4.3. TeX output/equation generator 1.5. Buffering of a formula 2. Molmass and quantity calculations 2.1. Calculation of molmass 2.2. Determ. of quantities from formulas 2.3. Determ. of quantities from equations 2.3.1 Conception of essential equations 2.4. Empirical formula 2.5. Titrations 2.5.1. Entering of a titration 2.5.2. Example of a titration 2.6. Mass units 3. Conversion calculations 3.1. Convert quantity to mol 3.2. Convert mol to quantity 3.3. Gas laws/conversions 3.3.1. Mol gas -> gas volume 3.3.2. Gas volume -> mol gas 3.3.3. Boyle Mariotte law 3.3.4. Gay Lussac law 3.3.5. Equation of state of ideal gases 3.3.6. Mol mass of ideal gases 3.4. Unit conversions 4. Preparation of solutions 4.1. Solutions of titrimetric standard substances 4.2. Chemical solutions 1 4.2.1. Mass constituent -> volume concentration 4.2.2. Volume concentration in mass constituent 4.2.3. Mass constituent of soluble substance 4.2.4. Mass constituent of solute and solvent 4.2.5. Mass of substance at a given volume of solvent 4.3. Chemical solutions 2 4.3.1. Solut. with required mass constituent and req.quantity of s. 4.3.2. Sol. w. required mass of soluble components at given volume 4.3.3. Sol. w. a given volume concentration and req. volume of solut. 4.4. Chemical Solutions 3 4.4.1. Solutions of crystalline water containing substances 4.4.2. Mass constituent -> molarity 4.4.3 Molarity -> mass constituent 4.4.4 Molality / molarity determination 4.5. Mixture rules 5. Summary Tables 5.1. Constants / Tables 5.1.1. Density of solvents 5.1.1.1. Inorganic solvents 5.1.1.2. Organic solvents 5.1.2. Cryoscopic constants 5.1.3. Important spectra lines 5.1.4. Fundamental physical constants 5.2. PSE-/ion-info 5.2.1. PSE element info 5.2.2. Cation info 5.2.3. Anion info 5.2.4. Group info 5.2.5. PSE direct selection 6. Special calculations 6.1. pH value calculations 6.1.1. pH value of a strong acid 6.1.2 strong base 6.1.3. weak acid 6.1.4. weak base 6.1.5. 2-proton acid 6.1.6. ampholyte 6.1.7. determine iterative pH value of a mono-valent acid 6.1.8. determine pH value of a n-multi-valent acid 6.1.9. pKa table 6.2. Freezing point depression 6.2.1. Beckmann method 6.2.2. Rast method 6.3. Biochemistry 6.3.1. Molmass/proportion of elements in polypeptides 6.3.2. " " of DNA/RNA nucleotid sequences 6.3.3. Summary of the most important amino acids 6.3.4. Summary of DNA-/RNA nucleotides 6.3.5. Save and load biochemical entries 6.3.6. Help text for biochemical entry rules 6.4. Optical Methods 6.4.1. Conversion of extinction in transmission 6.4.2. Conversion of transmission in extinction 6.4.3. Lambert-Beer law: determine concentration c 6.4.4. Lambert-Beer law: determine mass m 6.4.5. Beer's law 6.4.6. Molar rotation 6.4.7. Molar extinction coefficient 6.5. Density with pycnometer 6.5.1. Liquids 6.5.2. Solids 6.6. Electro chemistry 6.6.1. Determine mass from electrochem. reactions 6.6.2. Tables of electrochemical standard potentials 6.6.3. Activity coefficient (Debye-Hückel), ion strength 6.7. Reactions / kinetic 6.7.1. Calculate reaction order and velocity 6.7.2. Activation energy (Arrhenius equation) 6.7.3. Generate correct chemical equation 7. Analysis of measuring datas 7.1. Entry of measuring datas 7.2. Display measuring datas 7.3. Work with measuring datas 7.3.1. Correct/append measuring datas 7.3.2. Print measuring datas 7.3.3. Swap x-/y measuring datas 7.3.4. Sort measuring datas 7.4. Error determination 7.4.1. Mean/median/range 7.4.2. Standard deviation/variance/coefficient of variation 7.4.3. Mean error of mean value 7.5. Linear regression 7.6. Polynom interpolation 7.7. Interpolation/approximation 7.8. Newton-interpolation 7.9. Lagrange interpolation 7.10. Interpolation of cubic splines 7.11. Numeric integration 7.12. Newton-Raphson-method for polynoms 8. Loading and saving results 8.1. Load/import results 8.1.1. Load in standard format .MSW 8.1.2. Import comma separated format 8.1.3. Import Microsoft-EXCEL ASCII-Format .ASC 8.1.4. Import Curfit 3.0 - Me₧werte .DAT 8.2. Save results 8.2.1. Save in Standard-Format .MSW 8.2.2. Save linear regression 8.2.3. Save DIF-Format .DIF 8.2.4. Save in VIP-Format .VIP 8.2.5. Save in ASCII-Format .TXT 8.2.6. Save for PLOTTER.GFA 8.2.7. Save for Curfit 3.0 8.2.8. Save for SCIGRAPH / XACT 8.2.9. Save for LDW POWER-CALC 8.2.10. Generate TeX tables 8.3. Save results for MS-DOS programs 8.3.1. Save for dBASE IV/III+ 8.3.2. Save for Microsoft EXCEL 8.3.3. Save for Microsoft CHART 3.0 8.3.4. Save for Microsoft Multiplan 3.0 8.3.5. Save for LOTUS 1-2-3 8.3.6. Save for LOTUS Freelance 8.3.7. Link Laborant Professional with PC-/AT software 8.4. Summary of the file extensions 8.5. Save and print multi-dialogs 8.6. Disc operations 8.6.1. Rename file 8.6.2. Delete file 8.6.3. Check free disc space 8.6.4. Load new Laborant.INF 8.6.5. Set system pathes in LABORANT.INF 9. Statistic Evaluation of results 9.1. Management of statistical data 9.2. Statistical tests 9.2.1. Outlying observation (n <= 10) Q-Test 9.2.2. Outlying observation (n > 10) 9.2.3. F-test 9.2.4. t-test 9.2.5. Barlett test 9.2.6. Gamma function 9.3. Analysis of variance 9.4. Correlation coefficient 10. Thermochemistry 10.1. Fundamentals of thermochemistry 10.2. Structure of the thermochemistry database 10.3. Show database 10.4. Search in the database 10.5. Calculate equilibrium constant 10.5.1. Calculate K = exp(-dH/RT) 10.5.2. Calculate K from electromotive force 10.5.3. Calculate K of a chemical reaction 10.6. Calculate Gibbs function 10.6.1. dG = -RTlnK 10.6.2. dG = dH - TdS 10.6.3. dG = sum(dH) - T*sum(dS) 10.6.4. dG from electromotive force 10.6.5. Calculate G of a chemical reaction 10.7. Calculate entrophy 10.7.1. dS = (dH - dG) / T 10.7.2. dS = (sum(dH) - sum(dG)) / T 10.7.3. S(T2) = S(T1) + Cp * lnT - Cp * lnT1 10.7.4. Calculate S of a chemical reaction 10.8. Calculate enthalpy 10.8.1. dH = dG + TdS 10.8.2. dH = sum(dG) + T*sum(dS) 10.8.3. H(T) = H(T1) + (T - T1) * Cp 10.8.4. Calculate H of a chemical reaction 10.9. Complete thermodynamic evaluation of a reaction 10.10. Chemical thermodynamics 1 10.10.1. Electromotive force E0 = -dG / nF 10.10.2. Electromotive force E0 = RTlnK / nF 10.10.3. Nernst equation 1 E = E0 - RTlnQ / nF 10.10.4. Nernst equation 2 E0 = E + RTlnQ / nF 10.11. Chemical thermodynamics 2 10.11.1. Clausius-Clapeyron dp/dT = dH / TdV 10.11.2. Clausius-Clapeyron dlnp/dT = dvH/RT^2 10.11.3. Medium molar evaporation enthalpy dvH 10.11.4. Clausius-Clapeyron vapor pressure p 10.11.5. Cp(T) determination by temperature polynom 10.12. Chemical equilibrium 10.12.1. Determination of K by law of mass action 10.12.2. Determination of chemical equilibrium from K 11. Exercise parts 11.1. Formula identifier 11.2. Formula exerciser 12. Linear equation systems, matrices and determinants 12.1. Entering a linear equation system 12.2. Calculation of linear equation system 12.3. Calculate determinant 12.4. Condition of matrix (Hadamard) 12.5. Loading of linear equation system 12.6. Saving a linear equation system 12.7. TeX generator for a linear equation system 12.8. Intrinsic values of symmetric matrices 12.9. Calculation of inverse matrix 12.10. Addition/multiplication of matrices 13. Foreign programs and help texts 13.1. Help texts 13.1.1. Function keys / special keys 13.1.2. Formula-/equation structure 13.1.3. Statistic info 13.2. External user programs 13.3. External editor 13.4. Exit program 14. Installation and multitasking 14.1. Installation 14.2. Laborant Professional and multitasking 14.3. Window handling 14.4. Memory management 15. Remarks, descriptions and outlook 15.1. TeX handbook 15.2. Foreign language versions 15.2.1. Swedish translation 15.2.2. English translation 15.2.3. Creating foreign language versions 15.3. Developement software 15.4. Error possibilities 15.5. List of Laborant versions since 1988 15.6. History of program 15.7. Other systems 15.7.1. MS-DOS and windows 15.7.2. AMIGA 15.8. Revisions 15.9. User comments and new ideas 15.10. Liabilities 15.11. Literature references 15.12. Scientific ATARI PD-Software 15.13. The future of Laborant Professional 16. Epilogue *************************************************************************** Preface ------- Laborant Professional is an universal chemistry program. It's one of the most powerful chemistry program in the PD-/Shareware market of all systems. Many PC users use Laborant Professional on a second ATARI, because there is no equivalent PD-/Shareware PC program. Laborant Professional is used in many other scientific areas. LP are often used in other scientific areas, for example biology, physics, pharmaceutics and mechanical engineering (thermodynamics). I've divided the chemistry programs in 3 application classes : The 3 categories of chemistry programs -------------------------------------- 1. Special chemistry applications 2. 'Tell & Paint' programs 3. Universal chemistry programs Laborant Professional is a member of the third chemistry program class. It is an universal chemistry program for the daily work in the laboratories and chemistry education. The first category of chemistry programs is the special chemistry application. These programs are designed for specific chemistry aspects, e.g. the organic structure painting program CHEMPLOT 2.1c (ATARI systems). It's an excellent program in its specific area, but no daily laboratory tool. The second category are 'Tell & paint' programs. These programs like big chemistry encyclopedias. Hundred of tables, pictures and chemistry history are the contents of these applications. 'Tell & Paint' programs are pure school education programs and no laboratory tools. Main aspects of Laborant Professional ------------------------------------- Laborant Professional is a look into the daily laboratory work. It's a collection of the main scientific activities in the laboratory work and education. The program is a powerful tool for chemistry students and many other scientists. Laborant Professional is divided in several scientific divisions : - Stoichiometry with powerful formula-/equation analysis - Data processing (Error determination, interpolation, approximation) - Statistical tests - Linear equation systems and matrix operations - Thermochemistry (incl. databases) - Reaction kinetics - Chemical solutions and conversions - Chemical calculation methods in a wide range - Tables and exercisizing programs - Import/export of measuring datas - Integration of external programs - TeX support The very extensive documentation (README.DOC) will give you a view in the world of Laborant Professional. The program has an enormously variety of chemical and data processing methods. The 'adventure' Laborant Professional isn't a static program. It's a living program, which 'absorbs' new user ideas. PUBLIC-DOMAIN-Status -------------------- Laborant Professional for ATARI ST/TT/FALCON-Computer is PUBLIC DOMAIN. Everybody can copy and swap this program. If you like LP, please recommend the program to other scientists. LP is a total free program. Every user can honour the program author in his own way or not, that's his problem. The development of Laborant Professional had taken several years of programming time. It was a long time, but the success of the program compensated all the hard work. Have a lot fun with the program ! Jens Schulz ************************************************************************** Computer configuration ---------------------- Laborant Professional runs on all ATARI ST/FALCON and TT computers. - it requires min. 1 MByte RAM - if you use additional other accessories (min. 2 MB RAM) Following screen resolutions are supported : - all screen resolutions >= 640*200 dots - monochrome and color - LP is a screen resolution independent program - supports multitasking TOS versions : min. TOS 1.2 or higher NVDI screen accelerator and LP work flawlessly together (use it !) Hint : You can use some useful PD accessories, like calculator or notepads together with LP from the GEM desktop. My configuration : ATARI TT computer 4 MByte TOS 3.06 19" monochrome monitor Proscreen TT VGA monitor ATARI PTC 1426 105 MB Quantum harddisc Laser SLM605 ************************************************************************** Fundamentals for use of menue and keyboard ------------------------------------------ Laborant Professional is a pure GEM application. The program uses the menu-, window- and dialogue techniques of GEM. Many menu entries are additional selectable with the keyboard. The UNDO key is a very important key in LP. It selects the last activated menu entry again. The program stores the last selected dialogue buttons. All dialogues are based on the GEM dialogue control. The program controls user inputs in a wide range and doesn't allow incorrect/incomplete inputs. The input of measuring datas is described in chapter 7.1. ************************************************************************** CHAPTER 1: ---------- Work with formulas and equations -------------------------------- 1.1. Formula- and equation structures ------------------------------------- The chemistry has its own formula language. The functions of Laborant Professional supports calculations with chemistry formulas. Molmass determinations are calculated in realtime. Many other chemistry programs use huge databases for molmass calculations. This databases are very slow at the calculations of complex equations systems. LP uses a high speed formula-/equation scan algorithm. This algorithm calculates very complex equations in 1 second on an old 8 MHz ST. Formula-/equation grammar for LP : ---------------------------------- All indices of a chemistry formula are entered like a normal number, because GEM doesn't allow the subcript notation in GEM dialogues. Reaction arrows in a equation must be replaced by a equals sign. Examples : CH3(CH2)5CO(CH2)3SO3H UO2(NO3)2*12H2O P2O5*24MoO3 (NH4)2PtCl6 etc. LP allows max. 10 parentheses in a formula, only 1 parentheses level is allowed. The formulas can use crystalline water extensions, like *H20 or *24MoO3 etc. Equation grammar : Example : CaCO3 + 2HCl = CaCl2 + H2O + CO2 Complex compounds aren't allowed in LP. The formulas indices are restricted to the value 32000. 1.2. Work with formula macros ----------------------------- Menu equation -> Menu entry Define equation / formula macros (key ALTERNATE A) Formula macros are shortcuts for complex compound fragments. Laborant Professional allows max. 10 formula macros, called Za, Zb to Zj. Formula macros are used for molmass, quantity or solution calculations. Organic and complex formula can be reduced by formula macros. Example 1: Aromatic substances : Phenyl radical C6H5 as Zc - Phenol will be written as : ZcOH - Diphenylamin " ; ZcNHZc or Zc2NH Example 2: Octadecadien-(9.12.15) acid Formula: CH3-(CH2)4-CH=CH-CH2-CH=CH-(CH2)7-COOH Macro set : Za = CH2 Zb = CHCH (for CH=CH) New short formula : CH3Za4ZbZaZbZa7COOH Formula macros are additional used for parentheses eliminations. 1.2.1 Definition of formula macros : ------------------------------------ All 10 formula macros are entered in one GEM dialogue. The first column is only used as information text. It represents the formula or name of the substance. The second column of the dialogue is very important. This column contains the molmass of the formula fragment. Example : Za = Dibenzyl acetonitrile Molmass = 221.31 Please use the cursor keys for moves in the dialogue. The ESC key clear the actual entry at the cursor position. The RETURN key exit the formula macro dialogue. 1.2.2 Load and save formula macros ---------------------------------- - Load formula macros Load a formula macro file with max. 10 macros from disc. - Save formula macros You can save your defined formula macros on disc. The formula macro file has the file extension .FOR. 1.3. Define equations --------------------- Normally all equations are cleared after a calculation. This menu entry allows the definition of a static equation entry. This equation will be inserted automatically at every equation calculation. You can clear this static equation with the ESC key in this menu entry, too. 1.4. Equation management ------------------------ Menu File -> Menu entry equation management (key Crtl V) 1.4.1. Load and save of equations --------------------------------- Load equation In many laboratories exist often used equations. You can load and save such standard equations from disc. If you've loaded an equation from disc, it will be automatically inserted in the calculations, like the menu entry 'Define equation' Save equation You can save every equation, which was defined with 'Define equation' on disc. The file extension is .EQU. 1.4.2. Save formula-/equation as TeX output ------------------------------------------- TeX is the standard text processor in the scientific world. TeX isn't a normal text processor. It's a very powerful text compiler for complex scientific manuscripts and complete books. TeX supports the layout of complex chemistry formulas, but the TeX notation isn't easy. A simple chemical equation needs a lot of complex LaTeX commands. No other text processor has reached the power and flexibility of TeX for complex scientific notations. Today, TeX exists on all modern computer system. TeX is a standardized language, which guarantees, that TeX documents are printable from every other TeX system. TeX is normally Public Domain or shareware. It's the right software for 'poor' scientific students. Laborant Professional can generate formulas or equations in LaTeX notation. LP save the LaTeX notation as ASCII file on disc. LaTeX is a collection of powerful TeX macros for easier TeX handling. Please, have a look into the generated TeX file from LP. All this complex LaTeX commands are generated by LP. LP allows some additional formula manipulations : 1. Font size : Laborant can generate 3 font sizes for a formula/equation : - normal font size : (normalsize command in TeX) - large font size : (large command in TeX) - huge font size : (huge command in TeX) Attention : some huge equations could be bigger than your paper size 2. Formula-/equation frame You can generate an extra frame for every formula or equation. 3. Input format restrictions : - LP eliminates all space characters of a formula-/equation input Example : NaOH + HCl = NaCl + H2O Internal LP reduction: NaOH+HCl=NaCl+H2O - LP calculates automatically the correct TeX character distances - LP identifies an input as equation, if it finds the characters = or &. Otherwise the input is a formula. Meaning of the LP character commands : = is a reaction arrow with direction right & is a reaction arrow in both directions Other special characters : : is a double bond % is a triple bond ! is an arrow for precipitation Superscript parentheses for ions : Ion valences and other superscript terms must be set in special characters. That's important, because the scan algorithm must separate plus signs from equations and ions valences. Superscript parentheses are represented by the '<' character and the '>` character. Example : Aluminium ion must be written as : Al<3+> 4. Some input examples : This examples should demonstrate the power of the LP scanner. 1.) HCO3<-> + H2O & H3O<+> + CO3<2-> 2.) 2C17H35COONa + Ca(HCO3)2 = (C17H35COO)2Ca! + 2NaHCO3 3.) [C6H5-NH3]<+>Cl<-> + HO-NO = [C6H5-N%N]<+>Cl<-> + 2H2O 5. Save as TeX ASCII file LP saves the TeX file on the system path for ASCII files (s. LABORANT.INF). The TeX ASCII-file as the file extension .TEX. These TeX files can be included with a normal ASCII editor in every TeX document. I use MultiTex 5.1 from MAXON for my TeX documents. 1.4.3. TeX formula- and equation generator ------------------------------------------ This menu entry generates multiple TeX fragments from a given ASCII file. You can write all your formulas and equations of your documents in this file. The generator analyses every ASCII row in this sequential file. All TeX fragements will be written in one new TeX ASCII-file. The fragments are separated by an empty line. 1. Selection of font size and frame option (used for all formulas and equations) 2. Selection of the ASCII file with the LP formatted formulas 3. Selection of the TeX file name Example: LP ASCII file structure : HCO3<-> + H2O & H3O<+> + CO3<2-> 2C17H35COONa + Ca(HCO3)2 = (C17H35COO)2Ca! + 2NaHCO3 [C6H5-NH3]<+>Cl<-> + HO-NO = [C6H5-N%N]<+>Cl<-> + 2H2O 1.5 Buffering of formulas ------------------------- Menu equation -> Menu entry Buffering formula Normally LP buffers the last formula entry. This is a very useful LP function, because you can use this formula in many other routines, too. The ESC key clears an inserted formula. You can set and clear the formula buffering with this menu entry. The buffering is active, if you see the check symbol in the menu entry. ************************************************************************** CHAPTER 2 : ----------- Molmass and mass calculations ----------------------------- 2.1. Molmass calculation ------------------------ Menu equation -> Menu entry Molmass calculation (key F1) The calculation of the molmass is one of most important functions in the stoichiometry. The most chemistry programs have problems with the complexity of chemistry formulas. The creation of a realtime formula scanner isn't very easy. Many programs use huge databases for the molmass calculation. This program strategy isn't efficient for complex equation systems (very slow). LP uses a powerful realtime formula- and equation scanner. Very complex equation structures will be solved in 1 second on an old 8 MHz ST. Example formula input : Na2CO3 Output : Molmass = 105.9893 g/mol 2.2. Quantities in formulas --------------------------- Menu equation -> Menu entry Quantities in formula (key F2) This menu entry allows the decomposition of formulas in their element quantities. The function calculates the quantities and mol-/percent proportions. Example : formula : CaSO4 Mass : 1000 Purity : 99 (Percent) Output: Ca = 291.45 g 7.3453 mol 29.440 % S = 233.16 g 7.3453 mol 23.552 % O = 465.38 g 29.3812 mol 47.008 % 2.3. Quantities in equation --------------------------- Menu equation -> Menu entry Quantities in equation (key F3) The quantity calculation of complete equation is very tiring work. LP has a very powerful equation scanner for this sort of calculations. The LP algorithm offers an absolute simple way for such complex calculations. The most LP novices were surprised about this easy handling of equations. 2.3.1. The essential equation ------------------------------ The essential equation is one of the most important concepts in LP. A chemist divides an equation normally in important and unimportant sections. The essential equation is the important section of an equation. The essential equation isn't a complete equation. It's a reduced form of an equation. Example : Gravimetry sulfate analysis with BaSO4 Task : You've outweighed 2.567 g BaSO4 from a sulfate analysis 1.) Standard method for quantity calculations of formulas (CHAPTER 2.2) Input: Formula : BaSO4 Quantity : 2.567 Purity : 100 Output : Ba = 1.5105 g S = 0.3526 g O = 0.7039 g We add the oxygen- and sulfur quantities and get 1.0565g sulfate. Hmmh, this quantity method needs an old pocket calculator, too. This is only a simple example. Let's find a better strategy. 2.) Direct quantity analysis in equations We've only the BaSO4 quantity. That's a formula and no equation. The essential equation allows the free decomposition of every formula. There are no restrictions in cutting of formulas. 1. Attempt : ------------ Equation : BaSO4 = Ba + S + O4 Hmmh, we've reconstructed our quantity calculation for formulas ! 2. Attempt : ------------ Equation : BaSO4 = Ba + SO4 A good attempt, we will direct get the sulfate quantity ! 3. Attempt : ------------ Equation : BaSO4 = SO4 Yeah, that's right ! This is the absolute best essential equation, why ? The barium quantity is unimportant for our sulfate result. Let's kick the barium formula away. The sulfate analysis is a simple example for the essential equation, because the component proportion is 1:1. Don't forget these proportions in essential equations ! Example 2: Sodium carbonate analysis ----------- Na2CO3 + H2SO4 = SO4 + H2O + CO2 Na2CO3 = CO2 Example 3: ---------- You can use complete equations, too. As2S3 + 14NaNO3 + 6Na2CO3 = 2Na3AsO4 + 3Na2SO4 + 14NaNO2 + 6CO2 Now, you selects the known substance and LP calculates all other quantities in the equation. Let's get only the arsenate proportion in this reaction : - esssential equation : Na3AsO4 = AsO4 - select formula button of the known substance (formula 1) - Mass : 500 - Purity : 100 Result : 500 mg/g Na3AsO4 contains 334.1195 mg/g AsO4 The equation algorithm separates every formual in an equation. The formulas are numbered from the equation begin. In the AsO4-example, Na3AsO4 get the formula no.1 and AsO4 the no.2. For example, you know the AsO4 quantity. You must take the formula No.2 as quantity reference and you will get the Na3AsO4 quantity. 2.4. Empiric formula --------------------- Menu equation Menu entry -> Empiric formula (key F4) The empiric formula allows the reconstruction of molecular formulas. Example : A substance contains 56 mg sodium und 32.1 mg sulfur. Which total formula has this substance ? Addiotiona LP allows every formula fragment (simple chemistry program allows only elements). Example : Analysis contains 187.5 mg CaO and 82.5 mg CO2. Which proportions has this two formula fragments ? New example input : ------------------- Number of formula fragments : 3 1. Formula fragment : C 1. Quantity or % : 266.2 2. Formula fragment : H 2. Quantity or % : 55.9 3. formula fragment : Cl 3. Quantity or % : 392.9 Ergebnis : C2H5Cl You can use quantities or percent values for the calculation. 2.5. Titrations --------------- Menu equation Menu entry -> Titrations (key Crtl T) Titrations are very important analysis methods in the laboratory. LP allows the calculation of neutralisation-/direct titrations. Remark : The titration scanner ignores the formula of the titrator. Only the correct formula of the titrand and the proportions between titrator and titrand is important. Example : Redox titration Oxalate / Oxalic acid analysis with KMnO4 Several input forms are possible. Titrations use essential equations, too. 1. 2MnO4 + 5C2O4 + 16H = 2Mn + 10CO2 + 8 H2O 2. 2MnO4 + 5C2O4 = 2Mn 3. 2MnO4 = 5C2O4 (Oxalate analysis) 4. 2MnO4 = 5H2C2O4 (Oxalic acid analysis) 5. 2X = 5C2O4 (Oxalate analysis, titrator is unimportant !) The essential equations has reduced the normal equation enormously. Attention : A titration needs an equals sign and the proportions between titrand and titrator. The formula of the titrand must be a normal chemistry formula and no shortcut. The proportions in the example are 2 and 5. What's the advantage of an ignored titrator formula ? The titrators of complex titrations aren't normal chemistry formula, for example EDTA. LP allows such complex titrators, too ! Attention: Titrator shortcuts have some little restrictions. A titrator must be a whole word without plus and equals signs ! Titrand shortcuts like EDTA are forbidden. The titrand must be a correct chemistry formula. Example : Calcium analysis with Titriplex III und Calconcarbon acid as indicator Input : TitriplexIII = Ca (Titrator is a whole word !) or T3 = Ca Example : Titration with EDTA for Mg analysis Input: EDTA = Mg That's absolute easy ! Remark : Titriplex III is a trademark of Merck, Darmstadt 2.5.1. Titration input --------------------------- 1. Define titration equation 2. Number of titrations (e.g. 3 titrations) 3. Select formula button of titrator 4. Input the molarity of the titrators in mol/l 5. Select formula button of titrand 6. Input titration volume for every titration 7. Select titrand (based on ml or gram) : 1. ml means : The titration receiver contains e.g. 20 ml titrand solution. LP calculates the quantity of the substance and the molarity of the solution. 2. Gram means: The receiver contains e.g. 0.160 g substance. LP calculates the quantity and the weight% of the substance. The gram methods are often used for purity analysis of solid substances. LP calculates additional the arithmetic mean and the standard deviation of a titration series. 2.5.2. Titration example ------------------------ The titer (factor) of a ca. 0.1m HCl should be controlled with a 0.987m NaOH. werden. 1.) Equation input: NaOH + HCl = NaCl + H2O or NaOH = HCl 2.) Number of titrations: 3 3.) Select formula button 'formula 1' (Titrator NaOH) 4.) Input molarity of titrator : 0.1 5.) Select formula button 'formula 2' (Titrand HCl) 6.) 1. titr. volume in ml : 14.4 2. titr. volume in ml : 14.3 3. titr. volume in ml : 14.3 7.) Receiver in ml or gram : ml selected 8.) ml in receiver (Titrand) : 20 Result of titration ------------------- Equation : NaOH = HCl Titrator : 0.987M NaOH Receiver: 20 ml HCl 1. 52.50 mg and 0.0720 mol/l HCl 2. 52.14 mg and 0.0715 mol/l HCl 3. 52.14 mg and 0.0715 mol/l HCl Mean : 52.26 mg and 0.0717 mol/l HCl Std. dev. 0.21 mg and 0.0003 mol/l HCl 2.6. Quantity units ------------------- In several quantity calculations are displayed 'mysterious' shortcuts, like mol/mmol or g/mg. LP uses internal no quantity units. This shortcuts are only a hint for the LP user. The interpretation of the quantity units are a problem of the LP user. This interpretation is normally very easy. It's easier as the input of every quantity unit in every analysis, that's all. *************************************************************************** CHAPTER 3: ---------- Conversions ----------- 3.1. Convert quantity in mol ---------------------------- Menu Cnv -> Menu entry Convert quantity in mol (key Ctrl M) Example : Convert 700 mg Na2SO4 in mmol. Input : Formula : Na2SO4 Quantity : 700 Result : 4.928 mmol 3.2. Convert mol in quantity ---------------------------- Menu Cnv -> Menu entry Convert mol in quantity (key Ctrl N) Example : Convert 1.25 mol NaCl in quantity. Input : Formula : NaCl Mol : 1.25 Result : 73.05 g 3.3. Gas laws / conversions --------------------------- Menu Cnv -> Menu entry Gas laws / conversions 3.3.1. Mol Gas -> Gas volume ---------------------------- Example : convert 2.5 mol CO2 in liter gas (0 degree, 1013 hPa) Input : - formula - mol gas Attention : e.g. nitrogen has the formula N2 3.3.2. Gas volume -> Mol Gas ---------------------------- Example: convert 3.5 Liter NH3 in mol (0 degree, 1013 hPa) Input : - formula - Volume in liter 3.3.3. Boyle-Mariotte law ------------------------- 1. Calculation : P2 = P1*V1/V2 2. Calculation : V2 = P1*V1/P2 3.3.4. Gay-Lussac law --------------------- 1. Calculation : T2 = V1/V2*T1 2. Calculation : V2 = V1*T2/T1 3.3.5. Ideal gas law -------------------- 1. Calculation : T2 = T1*P2*V2/(p1*V1) 2. Calculation : p2 = T2*P1*V1/(T1*P2) 3. Calculation : V2 = T2*P1*V1/(T1*P1) 3.3.6. Molmass of ideal gases ----------------------------- Calculation : M = m*R*T/(P*V) m = quantity in g R = gas constant J/molK T = temperature in K P = pressure in kPa V = volume in l 3.4. Unit conversions --------------------- Menu Spc1 -> Menu entry Unit conversions (key Crtl I) LP has a very comfortable unit conversion function : Description : 1. input the value for conversion 2. select conversion unit with mouse 3. the return key starts the conversion - enter new number (ESC key clears input line) etc. 4. Cancel exit the conversion dialogue LP has 16 conversion methods : 1. Calories <-> Joule 2. Fahrenheit <-> Celsius 3. Inch <-> Meter 4. Pounds <-> Kilogram 5. US-Gallons <-> Liter 6. Bar <-> Atm 7. Bar <-> Torr 8. Degree <-> Rad LP isn't a program for 'conversion freaks'. Several special Public Domain applications convert hundred of exotic units. *************************************************************************** CHAPTER 4 : ----------- Prepare chemical solutions -------------------------- The preparation of solutions is the daily work of thousands of chemists. LP supports these 'poor solution mixers' with a lot of comfortable calculation methods. 4.1. Solution of titrimetic standard substances ----------------------------------------------- Menu Cnv -> Menu entry Solution of titrimetic standard substances (Crtl U) Titrimetic standard substances are substances with a constant purity over long times. Example : Prepare a 500 ml 0.5 mol Na2C2O4 solution Input : Formula : Na2C2O4 Molarity : 0.5 Volume of solution : 500 Result : 33.5 g Na2C2O4 LP calculates this solution with 100% substance purity. For technical purities (< 100%) use following calculation. e.g. NaCl with 99% purity 1 liter 1 molar NaCl solution contains 58.4428 g NaCl (100%). Initial weight for 99% NaCl = 58.4428 / 0.99 = 59.0331 g 4.2. Chemical solutions 1 ------------------------- Menu Cnv -> Chemical solution 1 (key Control C) These three menu entries supports a lot solution calculations. 4.2.1. Mass constituent -> volume concentration ----------------------------------------------- Which volume concentration has a Methanole solution with a mass constituent of w(CH3OH) = 12% Methanole ? Example : Input : %-mass constituent : 12 Density of solution in g/ml : 1.2 Density of pure substance : 1.4 Result : 10.29% 4.2.2 Volume concentration -> mass constituent ---------------------------------------------- Which mass constituent has a 12 vol% Methanole solution ? Example : Input : Vol% of solution : 12 Density of solution in g/ml : 1.2 Density of pure substance : 1.4 Result : 14.00 % 4.2.3. Mass constituent of soluble substance -------------------------------------------- Example : 1200g NaOH solution contains 150g NaOH, which mass constituent of NaOH has the solution ? Example : Input : Quantity of the solution in g : 1200 Quantity of soluble substance : 150 Result : mass constituent = 15% : mass solvent = 1050 g 4.2.4. Mass constituent of solute and solvent --------------------------------------------- Example : How many gram Na2CO3 and solvent contain 500 g 20% Na2CO3 solution ? Input : % of solution : 20 Quantity of the solution : 500 Result : 100 g Na2CO3 400 g solvent 4.2.5. Mass of substance at a given volume of solution ------------------------------------------------------- Example : How many gram HNO3 contains 370 ml 8% HNO3 ? You must know the density of 8% HNO3. Example : Input : % of solution : 8 Density of solution : 1.0427 ml of solution : 370 Result : 30.86 HNO3 g 4.3. Chemical solutions 2 ------------------------- Menu Cnv -> Menu entry Chemical solution 2 (key Control D) 4.3.1. Solution with required mass constituent and req. quantity of solution -------------------------------------------------------------------- Example : How many gram NaCl and water needs a 500g 7.8% NaCl solution ? Input : % of solution : 7.8 g of solution Lösung : 500 Result : 461 g Solvent 39 g NaCl 4.3.2. Solution with required mass of soluble components at given volume ----------------------------------------------------------------- Example : 3000 ml 12% NaOH are required. How many gram NaOH and water are needed ? Remark: You need the density of the solution. Input : % of solution : 12 Density of the solution in g/ml : 1.1309 ml of the solution : 3000 Result : 407.1 g NaOH 2985.6 g H2O 4.3.4. Solution with a given volume concentration and volume of solution. ------------------------------------------------------------------------- Example : 500 ml 46% Methanole solution are required. How many ml Methanole and water are needed ? Remark : The density of pure methanol and 46% Methanole must be known. Input : % of solution : 46 Density of solution in g/ml : 0.9389 Density of pure substance : 0.7968 Density of water : 1 (H2O) ml of solution : 500 Result : 230 ml Methanole 286.7 ml solvent 4.4. Chemical solvents 3 ------------------------ Menu Cnv -> Menu entry Chemical solutions 3 (key Control E) 4.4.1. Solutions of crystalline water containing substances ----------------------------------------------------------- Example : How many gram Na2CO3*10H2O requires a 750g 5% Na2CO3 solution ? Input : Formula : Na2CO3*10H2O % of solution : 5 Result : 101.24 g Na2CO3*10H2O 648.76 g water 4.4.2. Mass constituent -> molarity ----------------------------------- Example : What is the molarity of a 10% KNO3 solution ? Remark: you need the density of the solution. Input : Formula : KNO3 % of solution : 10 Density of solution in g/ml : 1.0627 Result : 1.051 mol 4.4.4 Molarity -> mass constituent ---------------------------------- Example : How many gram NaCl contain 400 ml 0.6 mol NaCl solution ? Input : formula / molarity / ml of solution 4.4.5. Calculate molality / molarity ------------------------------------ 1. Calculate molarity : Input formula : KNO3 Quantity of substance in g : 200 Volume of solution in ml : 2000 ml Result : Molarity = 0.9891 mol/l 2. Calculate molality : Input formula : CaCl2 Quantity of substance in g : 50 Quantity of solution in g : 500 Result : Molality = 1.0011 mol/kg 4.5. Mixture rules- / cross --------------------------- Menu Cnv -> Menu entry Mixture rules-/cross The mixture rules with a mixture cross (andreas cross) is a simple method for preparing solutions. The mixture cross mixes 2 given solutions into a third desired solution. Example : You should prepare 2500 ml 44% NaCl solution. You've a 35% NaCl- and a 60% NaCl solution for this task. Input : Concentration of solution 1 : 35 Concentration of solution 2 : 60 Concentration of desired solution : 44 Volume / quantity of des. solution : 2500 Result : Volume / quantity of solution 1 : 1600 Volume / quantity of solution 2 : 900 *************************************************************************** CHAPTER 5: ---------- Tables ------ 5.1. Constants and tables ------------------------- Menu Spc2 -> Constants / tables (key Crtl K) 5.1.1. Density of solvents -------------------------- 5.1.1.1. Inorganic solvents --------------------------- 1. Standard solvents : A table for the standard solutions of HCl, H2SO4, HNO3 and H3PO4 2. Special solutions with water : Tables for : HCl (5% - 40%) NaOH (5% - 40%) H2SO4 (5% - 100%) KOH (5% - 50%) HNO3 (5% - 40%) NH3 (5% - 30%) H3PO4 (5% - 40%) 5.1.1.2. Organic solvents ------------------------- 1. Standard solvents Table of the most important organic solvents (pure substances) 2. Special solution with water : Tables for : : Methanole (5 - 100%) Ethanole (5 - 100%) 1-Propanole (5 - 100%) 2-Propanole (5 - 100%) Acetone (1 - 10%) 5.1.2. Cryoscopic constants --------------------------- These constants are used in the freeze point depression for the Beckmann method. 5.1.3. Important spectra lines ------------------------------ This table contains the most important spectra lines of the spectrum analysis. 5.1.4. Fundamental physical constants ------------------------------------- This table contains the most important physical constants for chemistry calculations. 5.2. PSE-/Ionen-Informationen ----------------------------- Menu Spc2 ->Menu entry PSE-/ion info (key F7) Informations about elements, ions and PSE groups 5.2.1. PSE element informations ------------------------------- This menu entry informs about the element datas. 1. Select the search method : - search by atomic number - search by element shortcut or name - atomic number e.g. : 78 - shortcut or name e.g. : Pt or Platine Results : - name of element - shortcut of element - relative atomic mass - density - melting point (degree) - boiling point ( " ) - electronegativity 5.2.2. Cation info ------------------ Input cation e.g. : Fe Result: Standard valences of this cation 5.2.3. Anion info ----------------- Input anion e.g. : ClO4 Result: Standard valence of this anion 5.2.4. Groups of elements ------------------------- This menu entry displays selected groups of elements. Main groups of elements : 1M bis 8M Sub-groups of elements : 1S bis 7S 8th sub group : 8a or 8b or 8c Lanthanoides : La Actinoides : Ac Example : 6th sub-group of elements - click with mouse on button 6S The density unit is g/ml (gases g/l). 5.2.5. PSE direct selection --------------------------- The PSE direct selection is a little PSE. You can select every element by mouse. Remark : The PSE info menu entry contains more element detail informations. *************************************************************************** CHAPTER 6: ---------- Special chemical calculations ----------------------------- 6.1. pH value calculations -------------------------- Menu Spc1 -> pH value calculations (key F5) Laborant Professional supports a lot of pH value calculations. 6.1.1. pH value of a strong acid -------------------------------- - input concentration in mol/l 6.1.2. pH value of a strong base -------------------------------- - input concentration in mol/l 6.1.3. pH value of a weak acid ------------------------------ - input pKa value - input concentration in mol/l 6.1.4. pH value of a weak base ------------------------------ - input pKb value - input concentration in mol/l 6.1.5. pH value of a 2 proton acid ---------------------------------- - input 1th pKa value - input 2th pKa value - input concentration in mol/l 6.1.6. pH value of an ampholyte ------------------------------- - input pKa value of ampholyte (pKa 2 - pKa 14) - input pKa value of correspoding acid 6.1.7. Determine iterative pH value of a mono-valent acid --------------------------------------------------------- Example : pH value of 0.01 mol/l CH3COOH - Input pKa value : 4.75 - Input concentration in mol/l : 0.01 - Input start pH value : 1 (default 1) Output : calculated pH value The pH value is calculated by the Newton iteration method. If the algorithm doesn't find a solution, please change the start pH value (e.g. 4). 6.1.8. Determine pH value of a n-multi-valent acid -------------------------------------------------- - Input number of pKa values - Input of pKa values - Input concentration in mol/l - Input start pH value (default 1) Output : calculated pH value 6.1.9. pKa table ---------------- Table with the most important pKa values 6.2. Freezing point depression ------------------------------ Menu Spc1 -> Menu entry Freezing point depression Molmass calculation with freezing point depression 6.2.1 Beckmann method --------------------- Measurement with the Beckmann thermometer (relative thermometer) Input : 1. ml of solvent 2. Density of solvent 3. Cryoscopic constant of solvent (s. CHAPTER 5.1.2) 4. Quantity of soluble substance in g 5. Thermometer graduation (mean value) for solvent 6. Thermometer graduation (mean value) for solution 7. Correction factor of the thermometer (default 0.987) Output : calculated molmass 6.2.2. Rast method ------------------ The Rast method based on Camphor C10H16O. Camphor has a very high freezing point depression with 40 Kkg/mol. It's a very simple molmass measurement method, but the results are impreciser than the Beckmann method. The Rast method needs several measurements. The arithmetic mean of the measurements is nearly the molmass of the substance. Input : 1. Input quantity of Camphor C10H16O in g 2. Input quantity of substance in g 3. Measured melting point of Camphor in the analysis (default 178.7 degree) 4. Measures melting point of Camphor + substance in degree Output : calculated molmass 6.3. Biochemistry ----------------- Menu Spc2 -> Menu entry Biochemistry (key Alternate B) Molmass calculation for polypeptides and DNA-/RNA sequences 6.3.1. Molmass calcucation und element proportions in polypeptides ------------------------------------------------------------------ This menu entry allows the very simple calculation method of the molmass of amino acid sequences and their element proportions. The shortcuts of the amino acids are in the biochemistry input help dialogue. This is the base structure of a amino acid for the internal sequencer algorithm : -NH-CH-CO- | R All functional groups of the amino acid are unvalent for the calculation. The formula scanner allows a big variety of user inputs : Input formats: - Amino acid shortcuts have 3 characters : e.g.: Ser, Val or Pro etc. - max. 3 input lines are reserved for the formula (use cursor down move for the next line) - you can connect the amino acid shortcuts direct or seperate by minus or dot character Examples : 1.) AsnProGluPhe 2.) Asn-Pro-Glu-Phe 3.) Asn.Pro.Glu.Phe 4.) AsnPro-Glu.Phe etc. - multiple amino acid can be summarized Examples : Asn-Phe-Asn-Asn-Tyr-Phe in Asn3-Phe2Tyr Adding of balance atoms : The algorithm allows the addition and subtraction of elements. Two separate input lines are integrated for the addition and subtraction. This is an important factor for the ends of polypeptides and for Cystin S-S bonds. Example : Add balance atoms (formula) : H4O2 Subtract balance atoms (formula) : H2 Complete example : ------------------ Phe-Leu-Cys-His-Ala-Leu | Gly-Cys-Glu-Val Input e.g. : Phe-Leu2-Cys2-His-Ala-Gly-Glu-Val Add balance atoms : H4O2 (2*H2O for polypeptid end) Subtract balance atoms : H2 (1 Cystin bond -2H) Output : Molmass : 1107.3250 Element Number of atoms Element proportion in % C 48 52.066 H 74 6.736 O 14 20.228 N 12 15.179 S 2 5.791 P 0 0.000 Attention : Polypeptides and nucleotides use the same input mask. Biochemistry formulas are static. Please don't mix these 2 different formats ! 6.3.2. Molmass calculation und element proportions of nucleotide sequences (DNA/RNA) ---------------------------------------------------------------- This menu entry allows the very simple calculation of the molmass of nucleotid sequences and their element proportions. The shortcuts of the nucleotides are in the biochemistry input help dialogue. All functional groups of the amino acid are unvalent for the calculation. Every phosphate group is negative valent (-1). The formula scanner allows a big variety of user inputs : Input formats: - Nucleotid shortcuts for RNA and DNA : - max. 3 input lines are reserved for the formula (use cursor down move for the next line) - you can connect the amino acid shortcuts direct or seperate by minus or dot character 1) RNA nucleotides AMP, GMP, CMP, UMP or alternative a,g,t,u 2) DNA nucleotides dAMP, dGMP, dCMP, dTMP or alternative A,G,C,T - max. 3 input lines are reserved for the formula (use cursor down move for the next line) - you can connect the nucleotide shortcuts direct or seperate by minus or dot character Examples : 1.) AMP-CMP-GMP-UMP 2.) dAMP.dTMPdCMP 3.) a-g-c-u 4.) AGCT usw. - multiple nucleotides can be summarized Example : T-C-T-C-A-A-G-T oder A2T3C2G oder A2-T3-C2-G Adding of balance atoms : The algorithm allows the addition and subtraction of elements. Two separate input lines are integrated for the addition and subtraction. Example : Add balance atoms (formula) : H4O2 Subtract balance atoms (formula) : H2 Complete example : ------------------ Input : z.B. G-C5-A3-T Add balance atoms : (no balance atoms used) Subtract balance atoms : Output : Molmass : 2968.8705 Element Number of atoms Element proportions in % C 94 38.030 H 111 3.769 O 58 31.257 N 35 16.512 S 0 0.000 P 10 10.433 Attention : Polypeptides and nucleotides use the same input mask. Biochemistry formulas are static. Please don't mix these 2 different formats ! 6.3.3. Table of the amino acids ------------------------------- Table of the most important amino acids 6.3.4. Table of DNA-/RNA nucleotides ------------------------------------ Table of the most important DNA-/RNA nucleotides 6.3.5. Load and save biochemistry inputs ---------------------------------------- 1). Save : You can save every biochemistry formula. The formulas are stored on the system path for formulas (LABORANT.INF). The file extension is .BCH. 2.) Load : Loads biochemistry formulas from disc. The file extension is .BCH. 6.3.6. Biochemistry input help ------------------------------- It's a short description of LP biochemistry formula handling. 6.4. Optical methods -------------------- Menu Spc2 -> Optical methods LP supports some optical methods (photometry). 1. Conversion extinction <-> transmission 2. Lambert-Beer law 3. Beer law 4. Molar rotation 5. Molar extinction coefficient 6.4.1. Conversion extinction (optical density) to transmission -------------------------------------------------------------- Example : input : extinction E = 2 Result: Transmission T = 0.01 Transmission T% = 1% 6.4.2. Conversion transmission to extinction -------------------------------------------- Example : Input : Transmission in % = 10% Result : Extinction = 1 6.4.3. Lambert-Beer law (calculation of concentration c) -------------------------------------------------------- Formula: c = E / e * d Example : Input : Extinction : 0.2 Molar extinctionscoefficient e in l/mol*cm : 0.1 Wide of cuvet in cm : 1 Output : concentration c = 2 mol/l 6.4.4. Lambert-Beer law (calculation of mass m) Formula: m = E*V*M / e*d (M = molmass) Example : Input : Formula : NaCl Extinction E : 0.2 Molar extinctions coefficient in l/mol*cm : 0.1 Volume of bulb in ml : 10 Wide of cuvet in cm : 1 Output : Quantity in g : 1.1688 6.4.5. Beer law --------------- Formula: c2 = c1 * d1 / d2 Input : Concentration c1 in mol/l Wide of cuvet d1 in cm Wide of cuvet d2 in cm Output: concentration c2 in mol/l 6.4.6. Molar rotation --------------------- Example: Input : Formula : C6H5OH Specific rotation in degree : 30 Quantity in g : 10 Volume of solution in ml : 10 Output : Molar rotation in degree*mol/l : 3.6096 6.4.7. Molar Extinctionscoefficient ----------------------------------- Input: Formula : C2H5OH Extinction E : 0.2 Quantity in g : 10 Volume of bulb in ml : 10 Wide of cuvet in cm : 1 Output : Molar extinction coefficient e in l/mol*cm : 16.6225 log(e) : 1.2207 6.5. Density with pycnometer ---------------------------- Menu Spc1 -> Density with pycnometer Pycnometers are little glas bulbs for density measurements. LP supports the density measurements of liquids and solids. 6.5.1. Liquids -------------- Input: 1. Weight of empty pycnometer in g 2. Weight of pycnometer + solvent 3. Weight of pycnometer + liquid 4. Density of solvent (default 20°C water 0.9982 g/ml) Output : Density of substance in g/ml 6.5.2. Solids ------------- Input: 1. Weight of empty pycnometer in g 2. Weight of pycnometer + solvent 3. Weight of pycnometer + solvent + solid substance 4. Density of solvent (default 20°C water 0.9982 g/ml) Output : Density of substance in g/ml 6.6. Electrochemistry --------------------- Menu Spc1 -> Electrochemistry 6.6.1. Calculation of separated mass of an electrochemical reaction ------------------------------------------------------------------- Input : Formula : Ag Current in amperage : 2 Time in seconds : 30 Valence : 1 (Ag+) Result : Mass = 67.0784 mg 6.6.2. Standard reduction potentials ------------------------------------ LP contains 4 tables of standard reduction potentials. 6.6.3. Activity coefficient (Debye-Hückel) / ionic strength ----------------------------------------------------------- Calculation of activity coefficient with Debye-Hückel law for strong electrolytes. For concentrations <= 0.001 mol/l : ----------------------------------- log y(+/-) = -A * z[i]*z[i] * Sqrt(I); For concentrations 0.001 < I < 0.1 mol/l : -------------------------------------------- log y(+/-) = -A * z[i]*z[i] * Sqrt(I) / ( 1 + k*B*Sqrt(I)) k = 3 (Angström) The constant A and B of the Debye-Hückel law are interpolated by LP (for T (0 - 100°C)) Subcalculations : z[i] = number of ion n[i] = absolute value of the ion valence c[i] = concentration in mol/l 1.) w = Sum(z[i]*n[i]*n[i]) 2.) Ionic strength I = 0.5 * Sum(c[i]*n[i]*n[i]) 3.) Activity coefficient of the Debye-Hückel law : y+ for cation activity coefficient y- for anion activity coefficient y(+/-) for mean activity coefficient Example : Input : Formula = Al2(SO4)3 Concentration in mol/l = 0.0001 mol/l Temperature in °C = 25 Output : Al2(SO4)3 = Aluminium sulfate Sum(z[i]*n[i]*n[i]) = 30 Ionic strength = 0.0021 Cation activity coefficient = 0.61652 Anion activity coefficient = 0.80657 Mean activity coefficient = 0.72437 The calculation of the activity coefficient is normally a long 'tiring' pocket calculator work. LP has integrated a very comfortable formula identifier. This formula identifier can separate ions and valences from inorganic substances ! This tool saves a lot of calculation time ! 6.7. Reactions / kinetics ------------------------- Menu Spc1 -> Reactions / kinetics (key ALTERNATE Q) 6.7.1. Calculation of the reaction order and velocity ----------------------------------------------------- The calculations based on the differential time law. LP allows a very quick calculation of the reaction order and the reaction velocity constant. The calculation needs a measurement serie of time- and concen- tration datas. The time values (in seconds) are the X-values of the measured datas. The concentration values (in seconds) are the y-values of the measured datas. Use the measured data function of LP for the input and the .MSW- save function. The measured datas are loaded as .MSW-file from disc for the calcu- lation. Example : --------- (Literature : Chemische Kinetik AB6 page 20) Calculation of the reaction order and velocity constant with a concentration-/time curve. Analysis of the acetic acid-isobutylester reaction : Educts : Acetate-anhydrid and isobutanol (CH3CO)2O + C4H9OH = CH3COOC4H9 + CH3COOH Concentration of both educts : [A0] = 0.3 mol/l Data series : ------------- Time values (X-values) Concentration values (Y-values) 0 s 0.300 mol/l 600 s 0.218 mol/l 1200 s 0.166 mol/l 2400 s 0.138 mol/l 3600 s 0.115 mol/l 7200 s 0.054 mol/l 10800 s 0.037 mol/l 14400 s 0.029 mol/l LP calculates the reaction velocity constant for the reaction order 1, 2 and 3 from the concentration-/time curve. 1th order = -(10^4/[A])*(d[A]/dt) 2th order = -(10^3/[A]*[A])*(d[A]/dt) 3th order = -(10^2/[A]*[A]*[A])*(d[A]/dt) 9 measured datas create 8 different reaction velocity constants. LP calculates the arithmetic mean of these velocity constants and the standard deviation for every reaction order. The correct reaction order has the lowest standard deviation. LP displays the mean reaction velocity constant of this reaction order. Normally LP checks only integer reaction orders (1-3). For non-integer orders LP uses a special reaction order calculation. n = (log(r1)-log(r2)) / (log(A1) - log(A2)) r1 = d[A1]/dt1, r2 = d[A2]/dt2 The calculation uses the difference quotient method. This method needs a big number of concentration-/time values. LP calculates n,too. This is the mean of all next to each other measured datas. The first measured data is ignored by LP, because a little error in the gradient can distort the result massive. Output : -------- Calculation of the reaction order/reaction velocity constant 1th order : Standard deviation k = ±1.6531380271 2th order : Standard deviation k = ±0.183993621 3th order : Standard deviation k = ±1.9324846816 Order n = ((log(r1)-log(r2))/(log(A1)-log(A2)) n = 2.08 LP assumes a reaction with order 2. Reaction velocity constant k = 0.0021478481 l/(mol*s) 6.7.2. Activition energy (Arrhenius equation) ---------------------------------------------- LP calculates the activition energy and some Arrhenius parameters with a table of temperatures and reaction velocity constants. Arrhenius equation : logk = logA - EA/(R*T) 1. Load of a measuread data file (.MSW) from disc The measured data are entered and stored by the LP measurement routines. The temperatures are the X-values and the reaction velocity constants are the Y-values. Example : --------- (Literature Chemische Kinetik AB6 page 67) Pyridine with methyliodid to N-methylpyridinium-iodid Temperatures X Reaction velocities Y 273 K 3.59E-5 l/(mol*s) 298 K 3.04E-4 l/(mol*s) 313 K 9.18E-4 l/(mol*s) 333 K 3.40E-3 l/(mol*s) 353 K 1.12E-2 l/(mol*s) LP takes the 5 values and creates 10 combinations next to each other measured datas for the mean value of the activation energy. The curve log(k) over 1/T is nearly a linear function (small temperature range). The gradient of the linear function is -EA/(R*T). The temperature dependence of log(A) isn't taken in this determination. After the calculation of the activation energy EA, LP calculates the preexponential factor A for every k-T value with the mean activation energy. LP calculates the mean value of all A factors. With EA and A calculates LP the activation enthalpy H# and the activation entropy S# for given temperatures. Activation enthalpy : H# = EA - R*T Activation entropy : S# = 19.15*log(A/T)-205.9 LP calculates both values for the standard temperatur 298K and the mean temperature of the measurement. Output of the given example : ----------------------------- Activation energy (Arrhenius equation) -------------------------------------- Mean activation energy EA = 57.407910 ± 0.411371 kJ/mol Mean. preexponent. factor A = 3.4793887826E+06 1/s Activation enthalpy H#(298K) = 54.930186 kJ/mol H#(mean temperature 313.0K) = 54.805468 KJ/mol Activation entropy S#(298K) = -128.011460 J/(mol*K) S#(mean temperature 313.0K) = -128.419892 J/(mol*K) 6.7.3. Generate an correct chemical equation -------------------------------------------- The creation of a correct chemical equation is in many cases a hard job. Especially redox equations from 'overkeen professors' are very 'tiresome' work. LP stops this laborious way immediately. With LP is the correct equation creation really easy ! LP only needs the equation without any coefficients, that's all ! Example input : Na2B4O7 + H2SO4 + H2O = H3BO3 + Na2SO4 -------------- Output : Na2B4O7 + H2SO4 + 5H2O = 4H3BO3 + Na2SO4 -------- Let me tell something about the solving methods of LP. Have a look after the black box algorithm. LP decomposites automatically the equation in educts and products. The educts and products are decomposited in their elements. These informations are transferred into a matrix form. Matrix form of the given example : ---------------------------------- Na2B4O7 H2SO4 H2O H3BO3 Na2SO4 ----------------------------------------------------- H 0 2 2 -3 0 B 4 0 0 -1 0 O 7 4 1 -3 -4 Na 2 0 0 0 -2 S 0 1 0 0 -1 Educts get positive numbers of atoms and products get negative numbers of atoms. 2. Three sorts of matrices are possible : - Matrices with quadratic form (e.g. 4*4) - Overstaffed matrices - Understaffed matrices - quadratic and overstaffed matrices are solved with the Gauss elimination method - understaffed matrices with the 'glory' try and error method 2.1. Quadratic matrices ----------------------- Our given example is a quadratic matrix. The sum of educts and products are equal to the number of elements in the equation. If LP doesn't find a solution, there is normally a type error in your equation. Please, check your equation again ! 2.2. Overstaffed matrices ------------------------- In overstaffed matrices are more elements than the sum of educts and products. LP must generate random colums for the quadratic matrix form. If LP doesn't find a solution, there is normally a type error in your equation. Please, check your equation again ! In very rare cases the random generator generates a insoluble matrix, then calculate the equation once more. Example : CaF2 + H2SO4 = CaSO4 + HF -------- Output : CaF2 + H2SO4 = CaSO4 + 2HF -------- Overstaffed matrices are rare in the chemistry. I've searched some hours for one. 2.3. Understaffed matrices -------------------------- In understaffed matrices are the sum of educts and products greater than the number of different elements. These matrices are unsoluble with the Gauss algorithm. Only the 'glory' try and error method solves these equations. The calculation time depends extreme from the coefficients. LP uses default the max. coefficient 5 for the equation algorithm. 90% of all equations have max. coefficients lower than 5. If LP doesn't find a solution, there is normally a type error in your equation. Please, check your equation again ! The next step is the increase of the LP coefficient level higher 5. Example : K2MnO4 + H2SO4 = KMnO4 + MnO2 + K2SO4 + H2O --------- Output : 3K2MnO4 + 2H2SO4 = 2KMnO4 + MnO2 + 2K2SO4 + 2H2O -------- The try and error method isn't slow. This example was solved in 1 second on my ATARI TT. The next example is an extreme case : 2 KMnO4 + 16 HCl = 2 KCl + 2 MnCl2 + 8 H2O + 5 Cl2 The extreme high coefficient 16 in this equation take 2 1/2 minutes on my TT. A little trick can often decrease the calculation time. Please swap the educt and product side and start again. During the equation calculation LP displays the coefficient level. The coefficient level is the actual coefficient of the first educt. The algorithm based on stacked loops. Following example displays the increasing coefficient level very good. - set max. coefficient = 6 Example : KOH + I2 = KI + KIO3 + H2O Output : 6KOH + 3I2 = 5KI + KIO3 + 3H2O 3. LP allows max. 9*9 matrices, that means max. 9 different elements and 9 educts/products. You can use formula macros. This will reduce the calculation time, too. *************************************************************************** CHAPTER 7: ---------- Analysis of measuring datas --------------------------- The analyzing of measuring datas are the main problem in the most laboratories. LP supports the data acquisation and data analysis with many standard methods. These methods contain error determination, interpolation, approximation and statistical tests for measuring datas. 7.1. Input measuring datas -------------------------- Menu Data -> Input measuring datas (key F8) LP allows the analysis of max. 128 measuring datas (X,Y). The measuring data input uses a comfortable and flexible input dialogue. The second way is the import of measuring datas from disc. Input dialogue : ---------------- The measured datas are entered in the input line of the dialogue. The RETURN key take over the number in the internal measuring data table. Functions of the dialogue box : 'X <-> Y' : Switch between X- and Y-table 'X <-> Y TOP' : Switch between X- and Y-table and go to the first value in this table 'START' : Go to the first value in the actual list 'END' : Go to the bottom of the list (often used for the append of measured datas) '+' : Go to the next list element '++' : Go 10 elements forward '-' : Go to the previous element '--' : Go 10 elements backward 'Insert' : Insert empty element 'Delete' : Delete actual element 'Clear all' : set all elements to zero 'Exit' : Exit the input mode Elements : Every value in the dialogue can be activated by mouse click. This value will be displayed in the input line. 7.2. Show measuring datas ------------------------- Menu Data -> Show measuring datas (key Control A) The measuring datas can be displayed in a separate GEM window. You can use the window arrows and sliders for scrolling the datas. Additional you can use the cursor and ClrHome key for the scrolling (s. CHAPTER 13.3). 7.3. Work with measuring datas ------------------------------ Menu Data -> Work with measuring datas (key Control B) 7.3.1. Correct / append measuring datas --------------------------------------- The correct routine uses the input dialogue for measuring datas. - 1. Selection of the measuring data - Select by number or set on the first value in list - 2. Select X- or Y-column 7.3.2. Print measuring datas ---------------------------- Prints a simple list of the measuring datas Print commands : - Input headline - Input name of X-values - Input name of Y-values - Input unit for X-values - Input unit for Y-values - Select number of fraction digits (0-5) for X-values - Select number of fraction digits (0-5) for Y-values Use only cursor keys for moves in the dialogue, because RETURN exits the dialogue. - printer online check (press RETURN) LP supports IBM-/NEC P6 compatible printers. 7.3.3. Swap X-/Y-values ----------------------- This functions swap the X,Y-values. It's a very useful function for the arithmetic mean, standard deviation etc. This routines use the X-table for calculations. 7.3.4. Sort measuring datas --------------------------- You can sort the X- or Y-list. This routine doesn't destroy the X,Y-data pairs. 7.4. Error determination ------------------------ Menu Data -> Menu entry Error determination (key Control F) 7.4.1. Arithmetic mean / range / median --------------------------------------- Calculates the arithmetic mean and additional the range and median of the X-table. 7.4.2. Standard deviation / variance / coefficient of variation --------------------------------------------------------------- Calculates the standard deviation and additional the variance and coefficient of variation for the X-values 7.4.3. Mean error of the mean value ----------------------------------- Calculates the mean error of the mean value (X-values). Please, select statistical confidence interval P : P = 68%, P = 95%, P = 99% 7.5. Linear regression ---------------------- Menu Data -> Menu entry Linear regression Calculates the linear function of the measuring datas e.g. f(x) = 4.5x - 6.4 Calculate linear regression : - calculates for every X-value the Y-value Additional LP displays the sum of error squares and the standard deviation of the errors. Standard deviation of errors = SQRT(ERRORS^2/(NUMBER OF DATAS-2)) Remark: The menu entry 'Save measuring data' supports the storing of X-values and their calculated y-values (save as linear regression s. CHAPTER 8.3). 7.6. Polynom interpolation -------------------------- Menu Data -> Menu entry Polynom interpolation LP can calculate polynoms from measuring datas. Polynom 5th order : a*x^5 + b*x^4 + c*x^3 + d*x^2 + e*x + f Polynom 4th order : a*x^4 + b*x^3 + c*x^2 + d*x + e Polynom 3th order : a*x^3 + b*x^2 + c*x + d Polynom 2th order : a*x^2 + b*x + c LP calculates the coefficients (a - max. f) of these polynoms. The PD program Plotter.GFA 2.4 is the suitable graphic program for these polynoms. LP supports the PLOTTER.GFA-format. 7.7. Interpolation / approximation ---------------------------------- Menu Data -> Menu entry Interpolation / approximation Many data curves base on exponential and logarith. functions. LP supports some of these interpolation/approximation methods. 1. Interpolation type : e-function : a * e^bx 2. Interpolation type : exponential function : a * x^b 3. Interpolation type : logarithm. function : a + b * ln(x) 4. Rational approximation : a + b * 1/x LP calculates the coefficients of these functions (a,b). Additional LP displays the sum of error squares and the standard deviation of the errors. Standard deviation of errors = SQRT(ERRORS^2/(NUMBER OF DATAS-2)) Negative measuring datas can stop the interpolation algorithms. The value zero is set to 1E-12 for the calculation. 7.8. Newton interpolation ------------------------- Menu Stat -> Menu entry Newton interpolation The Newton interpolation methods calculates a polynom from measuring datas Example : 4 X,Y-values 1. X,Y-value : -1,-3 2. X,Y-value : 0, 2 3. X,Y-value : 1,-4 4. X,Y-value : 2,-8 Output : Polynom P(x) = 1.166*x^3 - 2.5*x^2 - 4.666*x + 2 The Newton interpolation method is suitable for max. 10 X,y-values, otherwise the exponents will be very high. 7.9. Lagrange interpolation --------------------------- Menu Stat -> Lagrange interpolation Interpolation method for non-linear measured datas. LP calculates from a given X-value the interpolated Y-value. Remark: Please check the every interpolation graph with PLOTTER.GFA. 7.10. Spline interpolation -------------------------- Menu Stat -> Spline interpolation Interpolation with cubic splines Cubic splines are a elegant method for the smoothing of measuring data curves. Attention: X-values must be sorted for the calculation Selection : 1) Calculate single values 2) VIP and printer output 3) Save file as VIP format (comma separated format) 1.) Calculate single values - input : constant distance between x-values (yes/no) Constant distances reduce the calculation time. - input : X-value - output : interpolated y-value 2.) Printer and VIP output - input : constant distance between x-values (yes/no) Constant distances reduce the calculation time. - input : number of calculated values - printer output or VIP file selection 3.) Save file as VIP format Stores the measuring datas as comma separated format on disc. This format can be imported in the 'archaic' spreadsheet VIP or in many other databases or chart programs (XAct, dBMan etc.). Example (printer o VIP file) : 6 measuring datas : P(0,0), P(1,1), P(2,0), P(3,-1), P(4,0), P(5,1) Number of calculated values : 12 Output : (12 - 1) values x = 0.0000 y = 0.000 x = 0.5000 y = 0.686 x = 1.0000 y = 1.000 x = 1.5000 y = 0.690 x = 2.0000 y = 0.000 x = 2.5000 y = -0.697 x = 3.0000 y = -1.000 x = 3.5000 y = -0.650 x = 4.0000 y = 0.000 x = 4.5000 y = 0.550 x = 5.0000 y = 1.000 7.11. Numeric integration ---------------------------- The numeric integration calculates the area under measuring data curve. 1. Negative Y-values and Y-values = 0 aren't allowed 2. Distance b between the x-values must be constant Calculation uses the Simpson formula 7.12. Newton-Raphson method for polynoms ---------------------------------------- The Newton-Raphson methods searches zero transits on the x-axis from functions. LP only allows polynom (max. 9th order) for the calculation. The actual version of LP hasn't an integrated math formula interpreter for differentation of functions. Newton-Raphson approximation for zero transitions : x(n+1) = x(n) - f(x)/f'(x) x(n) is the start value of the approximation. LP accepts a zero transition, if the absolute value f(x)/f'(x) has reached the given accuracy boundary. Otherwise the calculation stops after 100 iterations. Input example : 0.1x^5 - x^3 - x^2 - x + 4 Accuracy : 0.000001 Start value : 1 Output : Zero transition = 1.18202 Start value : 10 Output : Zero transition = 3.56497 Start value : -10 Output : Zero transition = -3.03645 LP uses the symbolic differentation for f'(x) calculation. For the ATARI ST/TT/FALCON exists several PD function plotters. DISKUSSION from Bruno Marx is an excellent program for this function analysis. *************************************************************************** CHAPTER 8: ---------- Load and save functions for measuring datas ------------------------------------------- 8.1. Load / import measuring datas ---------------------------------- 8.1.1. Load of measuring datas (LP standard format) --------------------------------------------------- Menu File -> Load measuring data (key F9) Standard measuring data files has the file-Extension .MSW. 8.1.2. Import comma separated format ------------------------------------ Menu File -> Import measuring data This function supports the import of measuring datas in the ASCII- delimited format. Format structure : sequential ASCII file with CR/LF delimiter Example : 1.89,2.01 3.45,7.64 etc. The most databases and spreadsheets can export such comma separated format. You can use ASCII editors for measuring data lists, too. 8.1.3. Import Microsoft-EXCEL ASCII format ------------------------------------------ MS-Excel has a special comma separated format. Excel uses semicolons instead commas. Example : 1.89;2.01 3.45;7.64 etc. 8.1.4. Import Curfit 3.0 format ------------------------------- The PD program Curfit 3.0 has a comma separated format, too. The first row of a measuring data list contains statistical weighting factor. LP ignores this value. 8.2. Save measuring data ------------------------ Menu File -> Menu entry Save measuring data The actual version of LP hasn't graphic functions, but LP has powerful measuring data export functions. LP supports multitasking operating systems, like MultiGEM/MultiTOS. LP can work parallel with chart or spreadsheet programs in such operating systems. The main aspect of the actual LP version are the chemistry- and data processing functions. These functions uses more 500 KB pure code. Graphic compabilities are planned in the next LP generation. The LP-export of measuring datas supports a great variety of formats. Additional LP supports some MS-DOS formats. 1. Standard format extension: .MSW 2. Linear regression extension: .MSW 3. DIF format extension: .DIF 4. VIP format extension: .VIP 5. ASCII format extension: .TXT 6. Plotter.GFA extension: .PLT 7. Curfit 3.0 format extension: .DAT 8. SCIGRAPH / XACT extension: .CSV 9. LDW-POWER-CALC extension: .LDP 10. TeX-Tables extension: .TEX 8.2.1. Save as standard format .MSW ------------------------------------------ This is the standard save format of LP. The structure is a ST-PASCAL specific format. 1. File type : FILE OF REAL 1. Entry = Number of measuring datas 2. Entry = 1. X-value 3. Entry = 1. Y-value etc. One-dimensonal measuring datas set all Y-values to zero. 8.2.2. Linear regression save .MSW ---------------------------------- LP calculates the linear regression. The linear function is used for the calculation of all Y-values. The original Y-values in the table aren't destroyed. 8.2.3. Save DIF format .DIF --------------------------- The DIF format (Data Interchange Format) is a typical spreadsheet format. Programs like Logistix ST, Lotus 1-2-3 etc. can import this format. DIF files have the file extension .DIF. 8.2.4. Save as VIP format ------------------------- The VIP format is a comma separated format. VIP Professional and many other programs can import this format. VIP format for the database dBMan/dBase : - create dBase .DBF-file : CREATE TEST.DBF Structure : X_VALUE Numeric 12.4 Y_VALUE Numeric 12.4 USE TEST.DBF APPEND DELIMITED FROM BEISPIEL.VIP 8.2.5. Save as ASCII format .TXT ------------------------------------- LP supports the output of measuring datas for editors/text processors. The ASCII-format is useful for the creation of scientific documents. The file extension is .TXT. Input : - Input headline - Input name of X-values - Input name of Y-values - Input unit for X-values - Input unit for Y-values - Select number of fraction digits (0-5) for X-values - Select number of fraction digits (0-5) for Y-values - input file name eingeben (.TXT extension) 8.2.6. Save as PLOTTER.GFA format --------------------------------- PLOTTER.GFA is an excellent PD graphic program for the output of measuring datas. PLOTTER.GFA runs on all ATARI systems in ST-High mode. The file extension is .PLT. - Input headline - Input name of X-values - Input name of Y-values - Input file name LP exports all measuring datas in the full precision format. You can change the digit output format in PLOTTER.GFA. Several additional functions are included in PLOTTER.GFA. The actual version is PLOTTER.GFA 2.4. Adress of the author : Dr. Rainer Paape Paschenburgstr.67 W-2800 Bremen 1 Germany The SIGNUM2 accessory SCRCOP.ACC are very useful for snapshots from the PLOTTER.GFA screen. SCRCOP generates a special IMC graphic format. This format can be converted with the graphic program PICCOLO 2.0 in the IMG-format. All modern text processors, like TEMPUS Word, SCRIPT3, Papyrus 3.0 support this format. 8.2.7. Save as Curfit 3.0 format -------------------------------- Curfit 3.0 uses a modified comma separated format. LP set the statistical weighting factor to zero. The file extension is .DAT. Curfit 3.0 is a PD program (ST-Computer disc no. 317), too. Curfit 3.0 only works on ST/MEGA STE computers in ST-High. 8.2.8. Save for SCIGRAPH / XACT XACT is one of the most powerful presentation programs for the ATARI systems. LP stores a comma separated format for SCIGRAPH/XAct. XAct 3.0, Tempus Word 2.8 and the math formula generator PI 1.5 are a fantastic scientific work package. XAct 3.0 is from Scilab, Hamburg Tempus Word 2.8 and PI 1.5 are from Creative Computer Design, D-65331 Eltville 8.2.9. Save as LDW Powercalc format ----------------------------------- LDW Powercalc 2.0 is a comfortable spreadsheet program for the ATARI. LP supports the import function of LDW Powercalc. The file extension is .LDP. 8.2.10. TeX table generation ---------------------------- TeX is a very powerful text design language and available for all modern computer systems. LP can generate excellent TeX tables of measuring datas. The ASCII TeX code from LP can be integrated with every editor in TeX documents. Input : - Input headline - Input name of X-values - Input name of Y-values - Input unit for X-values - Input unit for Y-values - Select number of fraction digits (0-5) for X-values - Select number of fraction digits (0-5) for Y-values - input file name (.TEX file extension). 8.3. Save for MS-DOS programs ----------------------------- Menu File -> Save for MS-DOS programs Laborant Professional supports MS-DOS programs, too. Many comma separated ATARI formats can be imported in PC programs. ATARI and IBM compatible computers have the same disc format ! ATARI computers with TOS versions >= 1.4 use a MS-DOS equivalent format. Users with older TOS versions must format their discs on PC's or with PC emulators. MS-DOS measuring data files are saved in the system path for VIP files (default folder SPREAD). 8.3.1. Save for dBase IV/III+ ---------------------------------- dBase uses a special datafile format. You must generate this file structure with dBase. - create dBase .DBF-file : CREATE TEST.DBF Structure : X_VALUE Numeric 12.4 Y_VALUE Numeric 12.4 USE TEST.DBF APPEND DELIMITED FROM BEISPIEL.DEL LP stores a ASCII-delimited format for dBase with the file extension .DEL. 8.3.2. Save for Microsoft EXCEL ------------------------------- MS-EXCEL uses a special ASCII import format with semicolon separated datas. LP stores a ASCII-delimited format for dBase with the file extension .ASC. 8.3.3. Save for Microsoft CHART 3.0 ----------------------------------- MS-Chart 3.0 uses an ASCII import format with comma separated datas. LP stores a ASCII-delimited format for MS-Chart with the file extension .DEL. Import in MS-Chart : XTERN TEXT DBASE 8.3.4. Save Microsoft Multiplan 3.0 ------------------------------------ MS-Multiplan 3.0 uses an ASCII import format with comma separated datas. LP stores a ASCII-delimited format for MS-Multiplan with the file extension .DEL. 8.3.5. Speichern für LOTUS 1-2-3 -------------------------------- LOTUS 1-2-3 uses an ASCII import format with comma separated datas. LP stores a ASCII-delimited format for LOTUS 1-2-3 with the file extension .DEL. 8.3.6. Save for LOTUS Freelance -------------------------------- LP supports the Microsoft Symbolic Link Format. This import format is used by Lotus Freelance. LP stores a SYLK-format for LOTUS Freelance with the file extension .SYL. 8.3.7. Link Laborant Professional with PC systems ------------------------------------------------- ATARI (TOS >=1.4) and PC's uses the same disc format. The direct exchange of ATARI and PC discs is no problem. The most ATARI copiers support the MS-DOS format, too. ECOPY and FCOPY Pro are the standard ATARI copiers. Modern ATARI's and PC's use the 3 1/2" HD-Format 1.44 MB. HD floppy drive can read 720 KB discs, too. Hint: MS-DOS command for 720 KB discs on PC HD floppy drives : FORMAT A: T:80/N:9 Remark: ATARI ST/E and FALCON computers can use PC emulator boards, too. AT-Speed16, ATONCE 386SX and FALCON Speed are such PC emulators. You can mix both computer worlds on the same harddisc ! 8.4. Summary of the file extensions of Laborant Professional ------------------------------------------------------------ File extension of measuring data files : .MSW - Standard file format .TXT - ASCII text file .DIF - Data Interchange format .PLT - PLOTTER.GFA format .DAT - Curfit 3.0 format .VIP - VIP Professional format .LDP - LDW Powercalc format .CSV - SCIGRAPH-/XACT import format .DEL - ASCII delimited-Format (e.g. dBase) .ASC - MS-Excel ASCII format .SYL - Microsoft Symbolic Link Format .TEX - generated TeX-table file Other special file extensions : .INF - Laborant system pathes in ASCII .EQU - Equation file .FOR - Formula macro file .BCH - Biochemistry formula file .LGS - Linear equation system file in ASCII .THC - Thermochemistry file in ASCII 8.5. Save and print of multi dialogues -------------------------------------- LP uses multi dialogues for its calculation results. Multi dialogues are variable dialogue boxes. These dialogues grow or shrink with the number of output datas. You can direct save or print every multi dialogue result. Multi dialogues use the system path for ASCII files (default: folder TEXT). 8.6. Disc operations -------------------- Menu File -> Disc operations 8.6.1. Rename file ------------------- - select file - change filename in dialogue This function can be used for the statistical functions (.MS0 - .MS9). 8.6.2. Erase file ----------------- Erase selected file ('never come back !) 8.6.3. Check free disc space on disc or harddisc ------------------------------------------------ - select drive with the mouse Output : Free space on the disc drive : Used space on the disc drive Used space in % 8.6.4. Load new Laborant.INF ---------------------------- The LABORANT.INF contains all system pathes of the LP program. You can use other .INF-files for changing the actual system pathes. For example : TWODRIVE.INF changes the system pathes to floppy drive B. Warning : Don't load the DESKTOP.INF or NEWDESK.INF !! 8.6.5. Set system pathes in LABORANT.INF ---------------------------------------- LP has 9 special system pathes for the loading or saving of datas. The LP pathes use the TOS-/GEM filepath conventions. All pathes will be set in a comfortable input dialogue (s. CHAPTER 14 Installation hints). 'Save' stores the new system pathes in the LABORANT.INF on disc. ************************************************************************** CHAPTER 9 : ----------- Statistical analysis of measuring datas --------------------------------------- Menu Stat ->Menu entry Statistical tests 9.1. Verwaltung von statistischen Daten --------------------------------------- The most statistical tests of LP load their measuring datas from disc. These measuring datas are stored in the .MSW-file format. The Bartlett test and the variance analysis can use max. 10 measuring data files. These files must have the file extensions .MS0 - max. .MS9. Don't forget this numbering of the file extensions in the standard format .MSW save routine. Measuring data series are loaded automatically by the Bartlett test and variance analysis. You must only select the start file with the file extension .MS0. Example: A series of experiments has 3 measuring data lists : - the first measuring data file is stored as TEST.MS0 - the second measuring data file is stored as TEST.MS1 - the third measuring data file is stored as TEST.MS2 LP recognizes the number of measuring data files automatically. 9.2. Statistical tests ---------------------- 9.2.1. Q-test ------------- The Q-test is used for outlying observation (n <= 10) in a measuring data list. - 1. the file must be sorted by x-values You can select the statistical confidence interval P : 0.9, 0.95 or 0.99. A outlying value is identified, if Q > Q(P,n). 9.2.2. Outlying observation (n > 10) ------------------------------------ The Q-test only allows max. 10 measuring datas. The second outlying observation supports measuring data series > 10 datas. A outlying value is identified, if the range between the mean value is greater than four times of the standard deviation. Input : - number of x-value for outlying observation Literature: Doerffel, Statistik in der analytischen Chemie, p. 116 9.2.3. F-Test ------------- Comparison of variances (heterograd) - input of the statistical confidence interval P - load of the 2 measuring data files (.MSW) Output of F and F(P,n) 9.2.4. t-Test ------------- The t-test (Student test) allows the comparison of the mean values. Comparison of variances (heterograd) - input of the statistical confidence interval P - load of the 2 measuring data files (.MSW) Output of t and t(P,f) 9.2.5. Bartlett-Test -------------------- Comparision of several standard deviations (Chi^2) Max. 10 measuring data files can be used for the Bartlett test. The data files must have the file extensions .MS0 - max. MS9. Preparations : Example : 5 measuring data files must be stored as : e.g. TEST.MS0, TEST.MS1, TEST.MS2, TEST.MS3, TEST.MS4 - input of the statistical confidence interval P Selection : P = 0.500 P = 0.900 P = 0.950 P = 0.990 P = 0.995 - load start file In this example you must select the data file TEST.MS0. All other data files are loaded automatically. Output : - Calculated Chi^2 of all measuring data series - Chi*^2 = Chi^2/C - Chi^2(P,f) f = degree of freedom (number of all measuring datas - 1) fg = Sum of all single degrees of freedom fj = degree of freedom for the maeasuring data file j Σ(1/fj) - 1/fg C = -------------- + 1 3 * f fs Chi^2 only a little bit higher, than Chi(P,f) you should use the corrected Chi*^2 value. If Chi*^2 higher than Chi(P,f), than there is a significant difference between the 2 standard deviations. 9.2.6. Gamma function --------------------- The gamma function is an important function for statistical distributions. LP approximates the gamma function. For integer x-values is the gamma function equivalent to the faculty function. For x-values > 32 uses internal logarith. calculations. 9.3. Analysis of variance ---------------------------- Menu Stat -> Analysis of variance 1. Selection : Start = Start of the simple analysis of variance Info = Remarks to the analysis of variance - input of the statistical confidence interval P : 95% or 99% - input of the number of measuring data files (all data files must save the equal number of measuring datas !) Output : 1. Barlett test Chi^2-test 2. F-test 3. Scattering between all data files, variance 4. Scattering inside the data files, variance 5. Scattering as a whole 6. Arithmetic mean and mean error of the mean value 9.4. Coefficient of correlation ------------------------------- The coefficient of correlation checks the dependence of two measuring data series. - input of the statistical confidence interval P : 95% or 99% - load measuring data file 1 (.MSW) - load measuring data file 2 (.MSW) Output : absolute value of the coefficient of correlation and the comparison value r(P,f) Remark: Both data files must have the equal number of datas **************************************************************************** CHAPTER 10 ---------- Thermochemistry --------------- 10.1. Characteristics of the LP thermochemistry ----------------------------------------------- LP has a great variety of thermochemistry methods. Many methods use the LP thermochemistry database. LP is one of the most powerful thermochemistry applications for the ATARI systems. 10.2. Load thermochemistry database ----------------------------------- Menu Thermochemistry -> Menu entry Load database (key F6) On the LP disc is a little example thermochemistry database, it calls EXAMPLE.THC. The thermochemistry databases have the file extension .THC. The thermochemistry database is a sequential ASCII file, why ? ASCII files can be edited by every standard text editor. Simple transfer programs can convert your thermochemistry datas in the LP thermochemistry database. Non-ASCII databases cause a big program overhead for data handling. LP thermochemistry database structure : --------------------------------------- The database has a simple ASCII file structure. It can be edited by every text editor (s. CHAPTER 13.3). Every ASCII represents one thermochemistry formula and contains max. 8 values (min. 5). All values are separated by semicolons. The last row has a #-character. It signals the end of the data list. 1. formula/name (max. 25 characters long) 2. Molar standard reaction enthalpy dH in kJ/mol 3. Reaction enthalpy (Gibbs function) dG in kJ/mol 4. Molar standard reactions entropy S in J/(Kmol) 5. Molar capacity of heat Cp in J/(Kmol) 6. Cp polynom coefficient a (optional) 7. Cp polynom coefficient b (optional) 8. Cp polynom coefficient c (optional) This are standard values for 298.16 K. The molar capacity of heat uses the Cp polynom coefficients, if they are defined. Otherwise, LP takes the molar capacity of heat. Cp(T) = a + b*1E-3*T + c*1E-6*T*T The Cp polynom coefficient are optional. These values don't set to zero. LP recognizes to number of defined Cp values automatically. Example thermochemistry database : ---------------------------------- CO; -110.5; -137.2; 197.55; 29.11 CO2; -393.5; -394.4; 213.66; 37.23 ; 25.56 ; 7.58 ; -1.13 CH4; -74.8; -109.1; 186; 35.34 C2H6; -84.7; -32.9; 229.5; 52.6 C2H4; 52.5; 68.4; 219.22; 50.48 C2H2; 226.7; 209.2; 200.85; 44.06 C3H8; -104; -23; 270; 74 C6H6(g); 83; 130; 269; 82 C6H6(l); 49; 124.5; 173.2; 136.11 CH3Cl(g); -80.8; -57.4; 234.5; 40.8 CS2(g); 117.4; 67.2; 237.7; 45.4 CS2(l); 89.4; 65; 151.3; 79.99 # All substances without CO2 haven't Cp coefficients in this example. Additional the physical state can be added to the formula : (s) = solid (l) = liquid (g) = gas etc. Attention: Thermochemistry equations need the complete formula names, otherwise the calculation is stopped. You can use every formula or shortcut for the formula names, for example X or ABC. This reduces the length of the equation, but don't forget the real substance names. A thermochemistry database is limited to 500 formulas. Users should use several smaller thermochemistry databases. This reduces the cal- culation times dramatically. A loaded thermochemistry database is complete in the system memory. This allows very fast thermochemistry analysis. The example database EXAMPLE.THC is only a little file for your first experiments with LP. Please, create your own thermochemistry databases with a text editor, like EDISON or TEMPUS. 10.3. Show thermochemistry database ----------------------------------- Menu Thermochemistry -> Show database (Crtl H) This function opens a GEM window with the active thermochemistry database. You can scroll the thermochemistry datas by slider or arrow. 1. Scroll lines Use the 2 arrows on the right side of the window or use the cursor keys (s. CHAPTER 14.3) 2. Free scrolling Use the slider on the right side of the window. The cursor and ClrHome key are additional scroll commands. Remark : The Cp polynom coefficient aren't shown in this menu entry. Please use the menu entry 'Search in the database'. 10.4. Search in the database ---------------------------- Menu Thermochemistry -> Menu entry Sarch in database (Crtl W) You search substances in the active thermochemistry database. The search algorithm needs the formula/name of the substance. Example : - input formula/name : CS2(g) Output: - molar standard reaction enthalpy dH : 117.4 kJ/mol - reaction enthalpy (Gibbs function) dG : 67.2 kJ/mol - molar standard reactions entropy S : 237.7 J/(Kmol) - molar capacity of heat Cp in J/(Kmol) : 45.4 J/(Kmol) - Cp polynom coefficient a : not used - Cp polynom coefficient b : not used - Cp polynom coefficient c : not used LP supports additional wildcard search methods (like MS-DOS). The wildcard symbols are '*' and '?'. - '*' means : the next character can be arranged any way - '?' means : this character can be arranged in any way It's a very simple searching method : Example 1 : - search all formulas, which starts with C2 Input : C2* Example 2 : - search all formulas, which starts with C - the second character can be arranged in any way - the third character is H - the next characters can be arranged in any way Input : C?H* Fall 3 : - search all formulas with the length 4 - the second character is 3 Input : ?3?? Example : --------- Let's test these 3 example wild card with our little database. Remark : x means : formula is correct - means : formula isn't found Wildcard 1 : C2* Wildcard 2 : C?H* Wildcard 3 : ?3?? Example 1: Example 2: Example 3: C2H2 x x - C2H4 x x - C2H6 x x - C3H7Br - x - C3H8 - x x C2F6 x - - If LP has found a formula, you can get the this formula datas or search the next formula. 10.5. Calculate equilibrium constant ------------------------------------ Menu Thermochemistry -> Equilibrium constant LP supports several methods for the determination of the equilibrium constant. The menu is only active, when a database is loaded. 10.5.1. Calculation of K = exp(-dH/RT) -------------------------------------- Example : Molar standard reaction enthalpy dH : -237.2 kJ/mol Temperature : 298.16 K Result : lnK = 95.6816 K = 10^41.554 10.5.2. Calculation of K with the electromotive force EMF --------------------------------------------------------- Example : Standard EMF : 1.56 Volt Temperature : 298.16 K Number of electrons : 2 Result : lnK = 121.4311 K = 10^52.7368 10.5.3. Calculation of K with thermochemistry equation incl. temperature ------------------------------------------------------------------------ The menu is only active, when a database is loaded. Example : Equation : 4NH3 + 5O2 = 4NO + 6H2O(l) Temperature : 900 K Result : lnK = 107.0622 K = 1O^46.49 Remark: The calculation allows fraction mol numbers, too (e.g. 0.25 H2(g)) 10.6. Gibbs function dG ----------------------- Menu Thermochemistry -> Gibbs function The menu is only active, when a database is loaded. LP supports several methods for the determination of the Gibbs function. 10.6.1. dG = -RTlnK ------------------- Example : Equilibrium constant as lnK : 45.0 Temperature : 298.16 K Result : dG = -111.557 kJ/mol Remark : Conversion lnK = lgK * 2.302585 (2.302585 = ln(10)) 10.6.2. dG = dH - TdS --------------------- Example : Molar Standard reactions enthalpy dH : 6.983 kJ/mol Temperature : 298.16 K Entropy : 25.42 J/(Kmol) Result : dG = -0.596 kJ/mol 10.6.3. dG = Sum(dH) - T*Sum(dS) -------------------------------- Calculates the Gibbs function from educts and products. Input : - Number of educts - Number of products - Temperature Input for every educt and product : - molar reaction enthalpy dH in kJ/mol - entropy dS in J/(Kmol) - Number of mols Result : dG in kJ/mol 10.6.4. dG with electromotive force EMF --------------------------------------- Example : Standard EMF in volt : 1.56 V Number of electrons : 2 Result : -301.034 kJ/mol 10.6.5. Calculation of G with thermochemistry equation incl. temperature ------------------------------------------------------------------------ The menu is only active, when a database is loaded. Example : Equation : C2H4 + H2 = C2H6 Temperature : 596 K Result : G = -62.42 kJ/mol 10.7. Entropy dS ---------------- Menu Thermochemistry -> Entropy dS The menu is only active, when a database is loaded. Calculation of the entropy dS in J/(Kmol) 10.7.1. dS = (dH - dG) / T -------------------------- Example : Molar reaction enthalpy dH : 6.983 kJ/mol Gibbs function dG : -0.596 kJ/mol Temperature : 298.16 K Result : 25.42 J/(Kmol) 10.7.2. dS = (Sum(dH) - Sum(dG)) / T ------------------------------------ Calculates the entropy dS from educts and products. Input : - Number of educts - Number of products - Temperature Input for every educt and product : - molar reaction enthalpy dH in kJ/mol - Gibbs function dG in KJ/mol - Number of mols Result : dS in J/(Kmol) 10.7.3. S(T2) = S(T1) + Cp * lnT - Cp * lnT1 -------------------------------------------- Calculation of the reaction entropy with the capacity of heat The calculation uses the mean capacity of heat or the Cp polynom coefficients. Inputs : - select standard temperature T1 298.16K or set temperature - select Cp : mean Cp-value oder Cp-temperature polynom - input reaction temperature T - case 1 : T1 = 298.16K - input molar reaction entropy S298. You can set the S298 value or input the formula for the database. (S in J/(Kmol) - case 2 : T1 <> 298.16K - input the specific value of S for this temperature in J/(Kmol) - Input of the molar capacity of heat Cp : 1. Mean molar capacity of heat for the temperature range T1 to T - input Cp in J/(Kmol) or input formula for Cp298 2. Use the Cp temperature polynom Cp(T) - input the 3 polynom coefficients or get from databases Result : Entropy S(T2) in J/(Kmol) You can repeat the calculation with a new reaction temperature. The EXIT button will abort the calculation loop. Example : S(T2) of Pb (600 K) Input : Standard temperature : 298.16 K Select Cp as : Temperature polynom Reaction temperature : 600 K Molar standard reaction entropy : 64.91 J/(Kmol) (formula input with database access) Temperature polynom : a = 23.5 : b = 9.74 T/K : c = 0 T^2/K^2 Result : S(600) = 78.40 J/(Kmol) Remark: You can use the formula name for S, instead of the value. LP searches this formula in the active database. If the substance was found in the database, than LP will get S298 and Cp298. If LP found temperature coefficients of Cp, than the input of the polynom coefficient is suspended. 10.7.4. Calculation of S with thermochemistry equation incl. temperature ------------------------------------------------------------------------ The menu is only active, when a database is loaded. Example : Equation : CaCO3 = CaO + CO2 Temperatur : 596 K Result : S = 159.61 J/(Kmol) 10.8. Reaction enthalpy dH -------------------------- Menu Thermochemistry -> Menu entry Reaction enthalpy dH The menu is only active, when a database is loaded. Calculation of reaction enthalpy dH in kJ/mol 10.8.1. dH = dG + TdS --------------------- Example : Molar reaction enthalpy dG : -0.596 kJ/mol Molar reaction entropy dS : 25.42 J/(Kmol) Temperature : 298.16 K Result : dH = 6.983 kJ/mol 10.8.2. dH = Summe(dG) + T*Summe(dS) ------------------------------------ Calculates the enthalpy dH from educts and products. Input : - Number of educts - Number of products - Temperature Input for every educt and product : - entropy dS in J/(Kmol) - Gibbs function dG in KJ/mol - Number of mols Result : dH in J/(Kmol) 10.8.3. H(T) = H(T1) + (T - T1) * Cp ------------------------------------ Calculation of the reaction enthalpy with the capacity of heat The calculation uses the mean capacity of heat or the Cp polynom coefficients. Inputs : - select standard temperature T1 298.16K or set temperature - select Cp : mean Cp-value oder Cp-temperature polynom - input reaction temperature T - case 1 : T1 = 298.16K - input molar reaction enthalpy H298. You can set the H298 value or input the formula for the database. (S in J/(Kmol) - case 2 : T1 <> 298.16K - input the specific value of H for this temperature in kJ/mol - Input of the molar capacity of heat Cp : 1. Mean molar molar capacity of heat for the temperature range T1 to T - input Cp in J/(Kmol) or input formula for Cp298 2. Use the Cp temperature polynom Cp(T) - input the 3 polynom coefficients or get from databases Result : Enthalpy H(T2) in kJ/mol You can repeat the calculation with new reaction temperature. The EXIT button will abort the calculation loop. Example : H(T) of CH4(g) (1000 K) Input : Standard temperature T1 : 298.16 K Select Cp as : temperature polynom Reaction temperature T : 1000 K Molar standard reaction enthalpy : -74.85 kJ/mol (formula input with database access) Temperature polynom : a = 14.3 : b = 74.4 T/K : c = -17.4 T^2/K^2 Result : H(1000) = -31.62 kJ/mol Remark: You can use the formula name for H, instead of the value. LP searches this formula in the active database. If the substance was found in the database, than LP will get H298 and Cp298. If LP found temperature coefficients of Cp, than the input of the polynom coefficient is suspended. 10.8.4. Calculation of H with thermochemistry equation incl. temperature ------------------------------------------------------------------------ The menu is only active, when a database is loaded. Example : Equation : CO + 0.5O2 = CO2 Temperature : 596 K Result : H = -284.94 kJ/mol 10.9. Reaktion analysis ----------------------- Menu Thermochemistry -> Menu entry Reaction analysis (key Crtl R) The menu is only active, when a database is loaded. Calculation of H,G,S and K with a reaction equation incl. temperature Remark: The calculation allows fraction mol numbers, too (e.g. 0.25 H2(g)) Equation format : ----------------- The equation input allows ions, too. LP must distinguish between plus signs of ions and equations. Educts and products must have a space character between plus signs. Otherwise LP identifies the formula as positive ion. Example : Correct : 2Ag+ + Zn = Zn2+ + 2Ag Incorrect : 2Ag++Zn = Zn2++Ag Inputs : - equation - temperature Results : Molar reaction enthalpy dH in kJ/mol Gibbs function dG in kJ/mol Entropy dS in J/(Kmol) Equilibrium constant K and lnK Example : Equation : NO + 0.5O2 = NO2 Reaction temperature : 596 K Results : Molar reaction enthalpy H : -59.46 kJ/mol Gibbs function G : -12,62 kJ/mol Entropy S : -78.58 J/(Kmol) Equilibrium constant lnK : 2.5487 Equilibrium constant K : 10^1.1067 Remark : If you can define equations or load/save equations from disc. This equation will be inserted in the equation input dialogue. 10.10. Chemical thermodynamics 1 -------------------------------- Menu Thermochemistry -> Menu entry Thermodynamics 1 10.10.1. Calculation of the electromotive force E0 = -dG / nF ------------------------------------------------------------- Example : Gibbs function dG : -301 kJ/mol (you can use formula/name with database access) Number of electrons : 2 Result : EMF E0 = 1.56 volt 10.10.2. Calculation of the electromotive force E0 = RTlnK / nF --------------------------------------------------------------- Example : Equilibrium constant as lnK : 52 Temperature : 298.16 K Number of electrons : 2 Result : 0.668 volt 10.10.3. Nernst-equation 1 E = E0 - RTlnQ / nF ----------------------------------------------- Q is the quotient of the mass action law. Reaction example : Zn(s) + 2Ag+(aq) = Zn2+(aq) + 2Ag(s) Calculate the voltage of a solution with 0.01 mol Zn(2+)-ions and 0.1 mol Ag(+)-ions. Q = [Zn(2+)] / [Ag(+)]^2 Input : Temperature : 298,16 K Standard-EMF E0 : 1.56 V Number of electrons : 2 Number of educts : 1 (only ions !) Number of products : 1 - Educt 1 : Concentration c in mol/l : 0.1 Number of mols : 2 - Produkt 1 : Concentration c in mol/l : 0.01 Number of mols : 1 Result : E = 1.4713 volt 10.10.4. Nernst-equation 2 E0 = E + RTlnQ / nF ----------------------------------------------- Calculates E0, instead of E (Nernst 1) 10.11. Chemical thermodynamics 2 -------------------------------- Menu Thermochemistry -> Menu entry Thermodynamics 2 10.11.1. Clausius-Clapeyron dp/dT = dH / TdV --------------------------------------------- Example : Enthalpy dH : 6.007 kJ/mol Temperature : 273.16 K Molar volume : -1.6154 ccm/mol Result : dp/dT = -13613.2 kPa/K dT/dp = -7.3458E-05 K/kPa 10.11.2. Clausius-Clapeyron dlnp/dT = dvH/RT^2 ----------------------------------------------- Example : - medium molar evaporation enthalpy dvH in kJ/mol - Temperature in K Result : dlnp/dT in Pa/K dT/dlnp in K/Pa 10.11.3. Medium molar evaporation enthalpy dvH ---------------------------------------------- (based on Clausius-Clapeyron formula) Example : Ethyliodid : vapor pressure (307.65 K = 26666 Pa) vapor pressure (326.15 K = 53320 Pa) Temperature 1 : 307.65 K Temperature 2 : 326.15 K Vapor pressure 1 : 26666 Pa Vapor pressure 2 : 53320 Pa Result : dvH = 31.248 kJ/mol 10.11.4. Clausius-Clapeyron vapor pressure p -------------------------------------------- Example : Temperature 1 : 307.65 K Temperature 2 : 326.15 K Vapor pressure 1 : 26666 Pa Medium molar evaporation enthalpy dvH : 31.248 kJ/mol Result : Vapor pressure 2 = 53320 Pa 10.11.5. Calculate Cp(T) with temperature polynom ------------------------------------------------- For the calculation of the capacity of heat over a wide temperature range are often used a polynom. The Cp polynom coefficients a,b and c can be found in the most thermochemistry data books. Cp(T) = a + b*1E-3*T + c*1E-6*T*T Input : Temperature in K Formula input, if the substance is the thermochemistry database with the Cp polynom coefficents Otherwise, you must input : Cp coefficient a Cp coeffizient b Cp coeffizient c Result : Cp(T) Remark : Empty coefficients must be set to zero ! 10.12. Chemical equilibrium --------------------------- Menu Thermochemistry -> Chemical equilibrium 10.12.1. Calculation of K with mass action law ---------------------------------------------- Input : Number of educts Number of products Educt 1 to n : Concentration c Number of mol Product 1 to n Concentration c Number of mol Result : Equilibrium constant K and lnK 10.12.2. Calculation of the chemical equilibrium with K ------------------------------------------------------- LP uses an iterative method, which varies the concentration pro- portions for the approximation of K. Input : - lgK - reaction equation - input the concentrations of the educts Result : Approximated concentrations proportions Example : lgK = -4.7569 Reaction equation : HAc = Ac- + H+ Concentration HAc : 0.1 mol/l Result : 0.098685 mol/l HAc 0.001315 mol/l Ac- 0.001315 mol/l H+ *************************************************************************** CHAPTER 11: ----------- 11.1. Formula identifier ----------------------- Menu Spc1 -> Menu entry Formula identifier This function identifies your inorganic formulas. It checks the correct valency of the formula. Additional it identifies the cation and anion of a formula. The algorithm can't check the existence of your substances, only the valency. The formula identifier will generate the name of the substance, too. Please, test the formula identifier with your inorganic formula knowledge ! Remark : Organic substances are forbidden (isomerism). Complex compounds are not supported. Example : Al2(SO4)3*18H2O Result : Aluminiumsulfate-18-hydrate 11.2. Formula exerciser ----------------------- Simple chemistry programs use element tests for chemistry novices. LP has a new powerful variant, called formula exerciser. The algorithm has really knocked out some chemistry professors, yeah ! The formula exerciser is a big dice game. The random generator mixes cations and anions. The algorithm will give you a cation and anion name. Your 'damned' job is the creation of the correct chemistry formula. The algorithm has two difficulty level : medium and hard It's only a game, but a total party hit in the laboratory. Let's have a party ! *************************************************************************** CHAPTER 12 : ----------- Menu equation -> Linear equation systems (key Crtl G) 12.1. Input of a linear equation system ---------------------------------------- LP can solve linear equation systems with max. 9 unknown variables. The input has a special input dialogue mask : Example : 5x1 + 3x2 = 27 2x1 + 6x2 = 30 Coefficient grammar : A(1,1)x1 + A(1,2)x2 = B(1) A(2,1)x1 + A(2,2)x2 = B(2) The linear equation system / matrix input : ------------------------------------------- The first column contains all A(i,1) coefficient of x1. 'Column->' swaps into the next column A(i,2) coefficients of x2 and so on. The b coefficient are the constants on the right side of an equation system. 'Column b[i]' swap the input to the B(i) column. Input dialogue functions : -------------------------- The dialogue shows a complete column of a linear equation system. The RETURN key moves to the next row in this column. 'Column->' : go to next right column A(i,m+1) '<-Column' : go to next left column A(i,m-1) 'Column b[i]' : go to the right side of a LES to B[i] 'START' : go to the first row in the active column 'END' : go to the last row in the active column '+' : go to next row A(i+1,m) '-' : go to previous row A(i-1,m) 'Clear all' : set complete LES (9*9 matrix) to zero 'Exit' : Exit the coefficient input and swap to the matrix operation dialogue. Elements : You can select every element by mouse. The value will be inserted in the input line. The LES will be destroyed by matrix additions/multiplications and matrix inversions. All other matrix operations don't change the LES input matrix. Please, save the LES on disc with dialogue button 'LES save'. So you don't lose your input matrix ! The actual matrix element will be inserted automatically in the dialogue input line. The ESC key clears the input line. An empty input produces the value zero. 12.2. Calculate linear equation system -------------------------------------- Select the button 'Calculate' and he active LES will be solved by the GAUSS elimination method. LP displays the result vector x[i]. Example : 5x1 + 3x2 = 27 2x1 + 6x2 = 30 Result : x1 = 3 x2 = 4 The dimension of a linear equation system will be determine automatically. LP counts the rows with nonzero coefficients. Understaffed matrices are ignored by LP. Example : 5x1 + 3x2 + 6x3 = 27 2x1 + 6x2 + 4x3 = 30 The column with the x3 coefficients will be ignored by LP. LP signals an error, if the LES has complex x[i] solutions. 12.3. Calculate determinant --------------------------- LP can calculate determinants with max. 9*9 dimension. Determinants must have the same number of columns and rows, otherwise LP signals an error. 3*3 determinants use the Sarrus rule. All determinants > 3*3 dimension will be solved with the GAUSS elimination method. 12.4. Condition of a matrix (Hadamard) -------------------------------------- The Hadamard condition is parameter for the numerical stability of a LES. Instabil matrices produces graet x[i]-changes by little changes of the coefficients. 12.5. Load a linear equation system ----------------------------------- The LES of LP has a comma separated format on disc. The file extension is .LGS. The comma seperated format allows the simple import of LES from other programs or text editor files. Example: 2x1 + 3x2 = 56 3x1 + 7x2 = 134 File structure (ASCII): 2, 3, 56 3, 7, 134 12.6 Save a linear equation system ---------------------------------- LES will be saved in the comma separated format. The file extension is .LGS. LP calculate the right dimension of a LES. Empty matrix rows will be ignored. The b[i] coefficients are stored as last value in every ASCII row. LES files can be import from many graphic- and spreadsheet programs. 12.7. TeX output of matrices, determinants and LES -------------------------------------------------- TeX allows the presentations of very complex mathematic expressions. The generation of matrices, determinants and LES in TeX by hand is a very hard job. LP can generate complete matrices, determinants and LES in the TeX format. The LP ASCII output can be inserted in every TeX document by a text editor. 1. Select the output format : Type 1 : Determinant Type 2 : Matrix Type 3 : LES Type 4 : x[i] LES solution 2. Select the number of fraction digits 0 to 5 fraction digits 3. Select the number of fraction digits for the x[i] solution 1. Complete accuracy output 2. 1 to 5 fraction digits 4. For type 3 and type 4, you can set the name of the variable. (default name is x) 5. Select output TeX file (Path TEXT is default) The file extension is .TEX for TeX documents. 12.8. Instrinsic values of symmetric matrices --------------------------------------------- Matrices have the same input rules like LES. Only the vector b[i] is complete zero. The instrinsic value calculation needs a symmetric matrix. The calculation uses the Jacobi method. Literature : Bronstein, Taschenbuch der Mathematik The Jacobi method uses Jacobi rotations for the approximation. 250 transformation iterations are used by default. The accuracy is set to 1E-7. The complex calculation uses some calculation time. If the approxima- tion doesn't reach the accuracy value, LP signals an error. You must increase the transformation number or decrease the accuracy. Output : Instrinsic values of the matrix. 12.9. Matrix inversion ---------------------- Invers matrix : A(-1) = 1/detA * transpon. A-matrix The calculation will replace the original input matrix by the invers matrix (use save LES function) !! If the matrix isn't invertable (det A = 0), than LP doesn't destroy the original input matrix. 12.10. Addition and multiplication of matrices ---------------------------------------------- - selection : Addition or multiplication 1. Addition : A = A + B The internal matrix will be added with an external matrix from disc. The internal matrix will be replaced by the matrix addition result. 2. Multiplikation : A = A * B The internal matrix will be multiplid with an external matrix from disc. The internal matrix will be replaced by the matrix multiplication result. Remark: the matrix multiplication has a restriction : The row number of the internal matrix and the column number of the external matrix must have the same value ! Otherwise, LP signals an error. Attention: Don't forget the b[i] for external matrices. b[i] is always zero, but LP identifies the last row value as b[i] ! *************************************************************************** CHAPTER 13 : ------------ 13.1. Help texts ---------------- Menu Spc2 -> Menu entry Help text 13.1.1. Function-/special keys ------------------------------ The most important LP functions use the function keys F1-F10, too. Function key table : F1 = Calculate molmasse F6 = Load thermochem. database F2 = Quantity calculation of f. F7 = PSE-/ions info F3 = Equation analysis F8 = Input measuring datas F4 = Empiric formula F9 = Load measuring datas F5 = pH value calculation F10 = Quit The UNDO key : -------------- The UNDO key recalls the last used menu entry. This nice function takes cares of your mouse movements. The HELP key call the menu entry 'Help text' Special keyboard commands : Control A = Show measuring datas Control B = Work with measuring datas Control C = Chemical solutions 1 Control D = Chemical solutions 2 Control E = Chemical solutions 3 Control F = Error determination Control G = Linear equation systems Control H = Show thermochemistry database Control I = Unit conversions Control J = Statistical tests Control K = Constants/tables Control L = Linear regression Control M = Convert quantity in mol Control N = Conver mol in quantity Control O = Disc operations Control P = External user program Control R = Reaction analysis Control S = Save measuring datas Control T = Titration Control U = Solution with titrimetic standard substances Control V = Equation management Control W = Search in thermochemistry database Control X = External editor Alternate A = Define formula macros Alternate B = Biochemistry Alternate Q = Reaction kinetics 13.1.2. Formula-/equation structure ----------------------------------- This is a little help text for the formula- and equation structures of LP. Examples: CH3(CH2)5CO(CH2)3SO3H UO2(NO3)2*12H2O P2O5*24MoO3 (NH4)2PtCl6 etc. Remark: Only parentheses and the asterix character are allowed as special characters in formulas. 13.1.3. Statistic info ---------------------- A little help screen for the statistical function handling. 13.2. Call external user programs --------------------------------- Menu Spc2 -> User program (key Crtl P) Laborant Professional can call external user programs. - select external program with file selector box When LP doesn't like user programs : - not enough free memory for the program - external program manipulates LP memory blocks (=> crash) - program isn't a pure GEM application Some programs needs their .RSC-files in the LABORANT.PRO folder ! You can use graphic-, spreadsheet or other interesting programs parallel with LP. After the exit of an external program, you will return automatically to LP. 13.3. Call exteranl editor -------------------------- Menu Spc2 -> Externer Editor (key Crtl X) You can call an external text editor from LP, for example EDISON 1.1 from Knissoft. You can load or manipulate ASCII files from LP. For example you can read the README.DOC. LP stores the path of the external editor in the LABORANT.INF file. (s. CHAPTER 13.2.) Trick: 'Misuse of this function' LP loads every program, which is defined in the LABORANT.INF. If you don't need aan ASCII editor, than define your most important program in the LABORANT.INF. 13.4. Exit Laborant Professional -------------------------------- Menu File -> Menu entry Quit (key F10) You will leave the Laborant Professional world ? I hope, it was a great journey in the world of chemistry, bye. You can use the window closer, too for exit. *************************************************************************** CHAPTER 14 : ------------ 14. Installation and multitasking --------------------------------- 14.1. Installation ------------------ The installation of Laborant Professional is very easy. If you're use LP on disc, you don't do anything. The users of harddiscs must copy the folder LAB_PRO.USA on their harddisc, that's all. LABORANT.INF : -------------- The file LABORANT.INF includes all system pathes of the LP. You can change these system pathes under the menu entry 'Disc operations => Set system pathes in LABORANT.INF' Default LABORANT.INF set : -------------------------- The LABORANT.INF file is a normal ASCII file and can be edited by every editor. LP uses 8 data file pathes and one editor path. 1. Path for measuring datas of type .MSW 2. Path for measuring datas of type .VIP, .LDP, .CSV, .DEL, .SYL 3. Path for PLOTTER.GFA datas of type .PLT, .DAT 4. Path for equations of type .EQU, .BCH 5. Path for formula macros of type .FOR 6. Path for DIF files of type .DIF 7. Path for ASCII files of type .TXT, .TEX, .LGS 8. Path for thermoch. database of type .THC 9. Path for external editor 10. # = character for end of file Standard system pathes in LABORANT.INF : ---------------------------------------- \LAB_PRO.USA\M_DATA\*.MSW \LAB_PRO.USA\SPREAD\*.VIP \LAB_PRO.USA\PLOTTER\*.PLT \LAB_PRO.USA\FORMULA\*.EQU \LAB_PRO.USA\FORMULA\*.FOR \LAB_PRO.USA\SPREAD\*.DIF \LAB_PRO.USA\TEXT\*.TXT \LAB_PRO.USA\THERMOC\*.THC \LAB_PRO.USA\EDITOR.PRG # Work with 2 floppy drives ------------------------- The file TWODRIVE.INF set the system pathes on the floppy drive B. You can load TWODRIVE.INF with the menu entry 'Disc operations=> Load new LABORANT.INF'. Additional you can rename the file TWODRIVE.INF in LABORANT.INF. Structure of TWODRIVE.INF : --------------------------- B:\MESSWERT\*.MSW B:\SPREAD\*.VIP B:\PLOTTER\*.PLT B:\formulaN\*.EQU B:\formulaN\*.FOR B:\SPREAD\*.DIF B:\TEXTE\*.TXT B:\THERMOC\*.THC B:\EDITOR.PRG # Remark: Don't forget the creation of the folders on floppy drive B. 14.2. Laborant Professional and multitasking -------------------------------------------- LP supports multitasking operation system, like MultiTOS/MultiGEM etc. LP can run parallel with modern graphic and spreadsheet programs, for example XAct, DATA 4.0 Professional or LDW Powercalc. LP supports these program with a lot of measuring data export formats. A little mouse click in a window of an other program and you enter in the world of this program. A click in a LP window and you return to Laborant Professional. LP and multitasking is real great. Multitasking operating systems needs real computer power. 68000- system haven't enough power for good multitasking systems. Please use an ATARI FALCON or better an 32 MHz TT. LP uses max. 3 GEM-windows parallel. The main window is an empty scaleable window. The window will be used for further expansions of LP. The second window displays the actual measuring datas and the third window the thermochemistry database. LP allows the start of external programs in multitasking operating systems, too. This program start isn't the normal way in such operating systems. LP is now the parent program of the user program. LP closes all its windows and the menu bar, because the user program can't redraw the LP windows. LP supports such program starts, but you better start programs direct from the multitasking desktop. Attention: many old programs have problems with multitasking ! Troublemakers : - program 'steal' all available system memory - program isn't screen resolution indepedent - program causes memory violations - program isn't 68030/40 compatible - program ignores TT-FASTRAM LP uses TT-FASTRAM for the program code and the memory allocations. LP has been checked with MultiTOS and MultiGEM2. 14.3. Window handling --------------------- LP uses max. 3 GEM-windows at the same time. The measuring data window is opened by the menu entry 'Show measuring data' or the Control A key. The thermochemistry database window is opened by the menu entry 'Show database' or the Control H key. You can swap between the 3 LP windows with a mouse click into the desired window. The LP main window is an empty window. This window will be used for the next generation of LP. You can shrink and grow this window by a mouse click on the window fuller. All windows are closed by the window closer. If you close the main window, than the LP program will be exit. You can only scale the main window. The other windows are only moveable and scrollable. The datas in the measuring data and thermochemistry window can be scrolled by the window arrows or window slider. Remark: TOS 2.06 and TOS 3.06 have a window handling bug. This bug causes a double scroll with the arrows. Please the patch program ARROWFIX 1.5 as bugfix. LP supports the keyboard for the LP windows ------------------------------------------- Keys for the window handling : - Cursor up = scroll one element backward - Shift Cursor up = scroll 10 elements backward - Cursor down = scroll one element forward - Shift Cursor down = scroll 10 elements forward - ClrHome = go to first element - Shift ClrHome = go to last element - Insert = shrink/grow LP main window The actual LP version doesn't support flying dials. You can use Let'Em Fly 1.20 for the dialogue fly. Remark : You can bring the the data window with Control A/Control H to the front. This is an useful function, if the main window hides these windows. 14.4. Memory management ----------------------- LP is a very big program, so you need min. 1 MByte RAM. Laborant Professional uses: 571 KB program code + 150 KB for internal data management + memory for dialogue and window handling + memory for resource If you use NVDI and some accessories, than you must have min. 2 MByte RAM. LP is no 'memory-thief'. All windows and dialogues use the dynamic memory allocation. They deallocate their memory resources immediately after closing. LP is a friend of the TT-FASTRAM. Program code and dynamic memory allocations are used in an available TT-FASTRAM. If LP signals a memory out error, than you should leave LP. The LP screen management can work correct with not enough free RAM. You must desactivate accessories, harddisc caches or other 'memory thiefs'. Laborant Professional datas : ----------------------------- - Program lines without GEM-header : 23885 PASCAL lines - Laborant PASCAL procedures : 377 - Laborant PASCAL functions : 21 *************************************************************************** CHAPTER 15 : ------------ Remarks, descriptions and the further expansions ------------------------------------------------ 15.1. TeX handbook ------------------ The german LP version has an 140 pages TeX document on disc. The english TeX document is in work ('hard job'). 15.2. Foreign LP versions ------------------------- Laborant Professional isn't only a german program ! It's a program for all languages. At the moment LP exists in two foreign languages. These languages are English and Swedish. The swedish version is an older Laborant version (Laborant ST/TT Plus 1.24). Laborant Professional exists in German and English. 15.2.1. Swedish translation --------------------------- Version : Laborant ST/TT Plus 1.24 The swedish version of Laborant was translated by my friend Tasso Miliotis. Tasso was an swedish chemistry student. In September 1989 I visited Sweden. On this 3000 km journey I visited some swedish Laborant users. Special thanks for the graet hospitality to Tasso, Anniqa Andersson and the chemistry falculty of the technical highschool in Kristianstad. Swedish ATARI users can get the this Laborant version from Tasso or me. Tasso Miliotis, Möllegatan 1, S-28063 Sibbhult, Sweden For the swedish Laborant Professional version I need a new translator, please write to me. 15.2.2. Creation of a foreign language version ---------------------------------------------- Here are some rules for the translation of Laborant Professional : ------------------------------------------------------------------ - the PASCAL source code isn't free - you can use the other translations of LP for the README.DOC - I send you all screen dialogues (hardcopies) and you send me the translated dialogues back - I send you several ₧-version for language checks - the translation work is a work of idealism and not for money 15.3. LP developer software --------------------------- Laborant Professional are developed with : ST-PASCAL Plus 2.10 by CCD Kuma Resource Construction Set 2.1 Interface 2.2 by Shift Quick-Dialog by CCD Edison-Editor 1.10 by Kniss-Soft PFXPAK+ 1.4 by Thomas Quester NVDI2 by Bela Computer GEMPLUS SD 46 by Maxon MultiTeX 5.1 SD 78 by Maxon 15.4. Error handling of LP -------------------------- Errors are the 'user's best friends'. LP is a very big program. Total error free programs of these dimensions don't exist. It's only a dream of the programmers. I've checked LP over several years. I've hunted and eliminated a lot of these 'damned' bugs. The main error protection of LP is the recognation of wrong user inputs. LP recognizes uncomplete dialogues or total wrong datas automatically. If LP finds an input error, it signals an error message. LP returns to the wrong input dialogue for correction. It's unpossible to avoid every user 'garbage' input ! Remark: Internal restrictions of LP: Equations and titrations shouldn't have more than 8 educts and products, because there isn't enough space in the GEM dialogues. Formula indices are limited to 32000. 15.5. LP versions since 1988 ---------------------------- Laborant ST 1.00 - 1.06 Laborant ST 1.07 (4136 Pascal lines, 110 KByte) Laborant ST 1.08 - 1.24 Laborant ST Plus 1.00 - 1.24 Laborant Professional 1.00 Laborant Professional 1.02 (USA) (23885 Pascal lines, 571 KByte) The program code of LP is compressed with PFXPAK+ 1.4. LP is a self extracting program at any program start. Original code size : 571 KByte with PFXPAK+ compression : 227 KByte Disc space reduction : 61 % PFXPAK+ is a product of : Thomas Quester, Lampenland 9 D-21039 Hamburg Price: 20.-DM The decompression time is 1 second on my TT and 3 seconds on a normal ST. 15.6. History of Laborant Professional -------------------------------------- Laborant Professional has a very long history. Laborant Professional bases on a work for the german scientific competition 'JUGEND FORSCHT 1984'. This version contains a stochiometry program EFA (Extended formula analysator), a graphic package for organic structures and a little formula text editor. The program was written in BASIC on a SIRIUS 1 PC (4.7 MHz 8088). ATARI ST-computers didn't exist 1984. The Laborant version was designed in April 1988 in ST-PASCAL Plus on an ATARI 520ST+. This first version has only 3000 PASCAL-lines. LP is a fast growing program. Many many user ideas are included in the last years. More than 60 updates of LP are developed since 1988. The swedish and english version of LP is available. LP is a little chemistry juwel. It's a work of idealism for our ATARI community. LP wasn't designed for the earn of money. It was designed only for scientific work. ATARI programs are programs of idealists. You can't earn the big money the ATARI area. The aim of LP is the support of the excellent ATARI ST/TT and FALCON computers. The ATARI community is a big family with thousands of excellent programmers. The active support of the software developers is the duty of every ATARI user (No support, no ideas -> no new software) The development of LP goes on. If you've some new ideas, please send me a message. LP is programmed on an ATARI TT with 19" monochrome monitor. ATARI computers are uncomplicated computer systems for programmers. It's an easy programming system for every novice. All modern programming language are supported by ATARI computers. GEM isn't a very complex graphic operating system. Don't asked WINDOWS or WINDOWS NT programmers. These operating systems are a horror of the most programmers. The 680xx processors of the ATARI have a linear address area for programming. The INTEL 80x86 have segmented address areas ('welcome to the hell of segment restrictions). PurePASCAL, PureC and the coming PureC++ are very comfortable ATARI programming languages. Every scientific ATARI user can select his favorite language and design scientific programs for the ATARI community worldwide. The possibilities of the Motorola 56001 DSP chip in the scientific measurement world are great. The ATARI FALCON series allow a new very interesting aspects for the analytical measurements. The german company Rhotron sells comfortable ATARI FALCON measurement hard- and software. Address: Rhotron Entenmuehlenweg 57 D-66424 Homburg / Saar Germany 15.7. Other operating systems ----------------------------- Laborant Professional is in the main priority an ATARI ST/TT and FALCON program. 15.7.1. MS-DOS and Windows -------------------------- The next generation of LP will be a C++ program. A Windows version with Borland C++ 4.0 is planned, but new the ATARI version has the main priority. The PureC and PureC++ are the bases of these release. MS-DOS and LP are two irreconcilable programs ! Hint : 'Better an ATARI FALCON with PC-Emulator as a PC with ST-Emulator !" For the ATARI ST and FALCON computers exist several PC emulators. New 486 emulators are available in 1994 for the FALCON series. 15.7.2. Laborant Professional and AMIGA --------------------------------------- I'm not a big friend of the AMIGA computer, but LP can run on AMIGA machines. If you've an ATARI Emulator like Medusa, you can start LP. The AMIGA video interlace mode isn't a friend of your eyes. Hint: 'Give the AMIGA to the next empty-headed player and buy an ATARI computer for your scientific work' 15.8. News ---------- Laborant Professional 1.02 is the first english version of LP. This paragraph is reserved for the next updates of LP. You've got the first english release. 15.9. User ideas ---------------- Good LP users have many new ideas for program extensions ! Here are some hints for your user idea handling : - describe your program extension idea (no unrealistic extensions) - send me complete tables or calculation examples - literature hints - program listings are very useful (BASIC, PASCAL, FORTRAN or C) - no superspecial calculations : - LP is an universal program and not a program for absolute exotic calculations. - Exotic calculations must be written by yourself (please, give these chemistry applications in the PD-/Shareware pool). - LP applications has a more general characterics. Many scientific users should need your calculation ! - update service LP is a free PD program. If you're interested at new Laborant Professional updates, please write to me. Send me an empty disc for copy and the postage costs. 15.10. Liability ---------------- Laborant Professional is a free Public Domain program. Everbody can copy and swap LP worldwide. The commercial sale of LP is forbidden (max. 10$ PD-disc price allowed) The program author doesn't liable for any errors of the program. Any change of the program code or documentation is forbidden. 15.11. Literature references ---------------------------- Laborant Professional uses a great variety of chemical algorithms. This is a list of interesting literature for the use of LP: (unfortunetely german) Chemie, Fakten und Gesetze Buch- und Zeit Verlagsgesellschaft, Köln Einführung in die Stöchiometrie Nylen/Wigren, Steinkopff-Verlag Grundlagen der quantitativen Analyse Udo R. Kunze, Thieme-Verlag Einführung in das chemische Rechnen Hübschmann/Links, Verlag Handwerk und Technik HT 1231 Laborpraxis 4 Analytische Methoden Verlag Birkhäuser Logarithmische Rechentafeln Küster/Thiel/Fischbeck, de Gruyter-Verlag pH-Wert Berechnungen Claus Bliefert, Verlag Chemie Biochemie Band 187 Gernot Grimmer, BI-Verlag Statistik in der analytischen Chemie Klaus Doerffel, Verlag Chemie Mathematisch-statistische Methoden in der praktischen Anwendung Edmund Renner, Verlag Paul Parey Grundlagen der Statistik II Schwarze, Verlag Neue Wirtschafts-Briefe Herne/Berlin Fehlerrechnung J. Topping, Verlag Chemie Taschenbuch der Mathematik Bronstein, Verlag Harry Deutsch Lineare Algebra Band 13 Manteuffel, Verlag Harri Deutsch Numerische Mathematik für Ingenieure Engeln-Müllges/Reutter, BI-Wissenschaftsverlag Datenanalyse Sigmund Brandt, BI-Wissenschaftsverlag Chemische Thermodynamik, Band LB4 und AB4 VEB Deutscher Verlag für Grundstoff, Leipzig VLN 152-915/29/85 Elektrolyt-Gleichgewichte, Band LB5 und AB5 VEB Deutscher Verlag für Grundstoff, Leipzig VLN 152-915/45/88 Physikalische Chemie Clyde. R. Metz, Schaum-McGrawHill-Verlag Einführung in die physikalische Chemie Bernhard Harder, Westrap Wissenschaften ISBN 3-89432-021-4 Zum Verständnis der chemischen Thermodynamik Pimentel/Spratley Steinkopff-Verlag, Darmstadt Einführung in LaTeX Helmut Kopka, Addison-Wesley Verlag 15.12. Scientific ATARI PD software ----------------------------------- For the ATARI ST/TT/FALCON-computers exist a big variety of very interesting scientific PD-/Shareware. The Computer Club Elmshorn e.V. has a very big PD collection (> 700 discs). The special ATARI ST/TT/FALCON PD collection contains many scientific programs. I can send you the actual PD-list. Please send me an empty disc and the postage costs. The collection is absolute free of charge. If you will have some interesting programs of this collection, you send me the disc numbers, the equivalent number of empty discs and the postage costs. Attention: Countries outside the European Union need customs declarations ! Foreign stamps can't use in Germany ! 15.13. Future of Laborant Professional -------------------------------------- Laborant Professional is fast growing program. Many new ideas will be integrated in the next time. New language translations are dependent from active LP users. The program language will change from ST-PASCAL to C++. A Windows version is planned (BORLAND C++ 4.0). Macintosh-, PowerPC- Sparc- and Archimedes systems could be the next LP platforms. The problem is the extreme hard- and software costs for such computer systems. The ATARI ST/TT/FALCON version has the main priority. This version will be Public Domain for all times. Other systems platforms will be shareware. A function interpreter and graphical output routines are the next expansions in LP (PASCAL-version). The C++-version will get a complete new structure. Very powerful new functions will be available. The programming of C++ and Windows is a very complex work. I can't set an exact date for the finish of this hard job. ATARI user must have min. 2 MByte RAM for this new release. *************************************************************************** CHAPTER 16 : ------------ Epilogue -------- This was a very long ASCII documentation. You've reached the end of this journey into LP. Many many long programming sessions cause such program. This work is a result of several years hard programming. We're all members of the worldwide ATARI community. ATARI software depends from the keenness of every member of this family. Inactive ATARI users are the death of our system. Special thanks to : - Marek Biblinski for the coming new english translation - Tasso Miliotis for the swedish translation of LP - all worldwide active LP users - my ATARI 520ST+ and TT and my girl friend Uta for her endless patience with this 'crazy' chemistry- and programming freak. Jens Schulz 30th january 1994