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Simulate........................................................................................................................................ 24
FACTOR ANALYSIS ................................................................................................................ 24
SVD ............................................................................................................................................... 24
EFA................................................................................................................................................ 25
NUMERICAL OPTIONS .......................................................................................................... 26
Restore Options............................................................................................................................ 26
QUITTING REACTLAB™ ......................................................................................................... 27
Quit ............................................................................................................................................... 27
FIXED SPECTRA ..................................................................................................................... 27
AUXILIARY PARAMETERS ..................................................................................................... 27
NUMERICAL AND OTHER OPTIONS ...................................................................................... 28
HANDLING PROTONATION EQUILIBRIA, [H], [OH] and Kw .................................................. 30
MODEL ENTRY SYNTAX RULES ............................................................................................. 31
PART 2: EXAMPLES ................................................................................................................... 33
Example 1: Simple Equilibrium M+L = ML (M+L.xlsx) ....................................................... 33
The Experiment ............................................................................................................................ 33
The Data ....................................................................................................................................... 33
The Model .................................................................................................................................... 34
Compilation .................................................................................................................................. 35
Total Concentrations of Components .......................................................................................... 36
Definition of Spectra .................................................................................................................... 37
Initial Guesses for the Equilibrium Constant................................................................................ 37
Update .......................................................................................................................................... 38
Fitting ........................................................................................................................................... 39
Residuals....................................................................................................................................... 40
Measurements at Only One Wavelength ..................................................................................... 41
Example 2: Determination of concentrations of two acids (concAH2.xlsx) ........................ 42
The auxiliary parameters.............................................................................................................. 43
Example 3: Determination of the Protonation Constants of an Indicator (Indicator.xlsx) . 45
Simulation of a measurement ...................................................................................................... 45
The fitting ..................................................................................................................................... 47
Example 4: Ni2+ + ethylenediamine (Ni_en3.xlsx)................................................................ 49
The model .................................................................................................................................... 49
The data........................................................................................................................................ 50
Fit.................................................................................................................................................. 51
Example 5: Temperature Dependence of logKw .................................................................. 52
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ReactLab™ EQUILIBRIA 1.1