Abstract
A functional structure-classification of programs for analysis of spectra elucidates their efficiency for determination of the stoichiometric indices, stability constants and molar absorptivities of complex species. SQUAD (84) introduces new functional units for ( i) determination of the number of light-absorbing species, ( ii) a rigorous fitness test, ( iii) plotting three-dimensional graphs of a paraboloid minimum response-surface as a function of two selected parameters, and a graph of the fitted absorbance response-plane, ( iv) simultaneous estimation of stoichiometric indices and stability constants, ( v) simulation of an absorbance matrix data by loading with random errors related to the instrumental variance of the absorbance. A guide to experimental procedure and computational strategy for chemical model determination is given and nine diagnostic tools useful in finding the number of species present and their stoichiometry and stability constants by regression analysis of spectra are tested, by use of literature data.
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