Optimization of kinetic parameters. Multipurpose KINAGDC(MW) non-linear regression program

We propose the KINAGDC(MW) program for the simultaneous determination of rate constants and molar absorption coefficients in the treatment of data obtained spectrophotometrically at multiwavelength from kinetic chemical systems. The program features two successive multivariate mathematical optimizations, both based on the AGDC algorithm referring to rate constants and absortivities. We have carried out a comparative study of the results obtained considering two possibilities of sequential application of both optimizations. KINAGDC(MW) is endowed with the following characteristics: (a) possibility of treatment of a numerous set of kinetic data (multiwavelength); (b) satisfactory numerical solution of the set of differential equations with stiff characteristics using the Gear algorithm; (c) valid for the treatment of spectrophotometric data belonging to a narrow zone of wavelengths of the pronounced decreasing slope of a maximum in UV-visible light absorption, which happens in the kinetic study of the aminolysis reaction of beta-lactam antibiotics able to test the performance of the method by using experimental data; (d) it permits to compute spectrophotometric data from a system where the spectra of the components present a great overlapping, contributing all the chemical species to the value of the absorbance at each wavelength; (e) it is able to discriminate among different mechanisms or applicable models. (C) 1997 Elsevier Science B.V.