Multiparametric curve fitting-IV Computer-assisted estimation of successive dissociation constants and of molar absorptivities from absorbance-pH curves by the DCLET program.
The program DCLET evaluates the dissociation (or protonation) constants and molar absorptivities (HjL) of all light-absorbing species (HjL), (j = 0,..., J) of a polyprotic acid (HjL) by a non linear regression of the function A = f(pH; pK (a), (HjL)), i.e., by multiparametric curve fitting. The three specific subroutines DATADC, UBBEDC, SKRDC described form part of the general program ABLET. The goodness of fit is tested by statistical examination of the residuals. Heuristic or algorithmic strategies of minimization may be used, and experimental or synthetic data may be processed. By examining the effects on the results of varying the density and distribution of points of a synthetic data set, it is possible to improve the planning of experiments, and by introducing parametric weight, to improve the sensitivity of a particular parameter in a model.
Meloun
M
M
Department of Analytical Chemistry, College of Chemical Technology, 53210 Pardubice, Czechoslovakia.
Cermák
J
J