KINMODEL (AGDC): a multipurpose computational method for kinetic treatment

Abstract

KINMODEL (AGDC) is a kinetic computational methodology that is valid for the treatment of any reaction mechanism and that allows the determination of different kinetic and non-kinetic parameters from the experimental data acquired by monitoring absorbance at one or several different wavelengths. It is a numerical computational model that can be applied to any reaction mechanism, with the advantage that on changing the treatment from one mechanism to another it is not necessary to modify even a single line of the program code since it automatically establishes and solves the set of differential rate equations. It is able to treat a broad set of reaction mechanisms in the individual and joint determination of the following groups of parameters (a) the individual rate constants of the different reaction mechanisms; (b) the values of the molar absorption coefficients (which are very valuable in the case of intermediate species and their identification) of all the species involved in the mechanism, and (c) the concentrations of the species participating in the mechanism. The program can be used by non-experts in the field and it is able to treat mechanisms involving ambiguities in the solutions and in the identification of parameters when kinetic constants and molar absorption coefficients are optimized together, and it allows a discrimination to be made between the possible mechanisms responsible for the course of the reaction after the residuals have been analyzed statistically, automatically choosing the one that best fits the kinetic data.