Multivariate curve resolution with non-linear fitting of kinetic profiles

This paper describes the incorporation of a hard modeling step based on a kinetic model, into a soft modeling (multivariate curve resolution) technique. The soft modeling technique allows for the determination of the retention and spectral profiles from overlapped components while the hard modeling step allows for the simultaneous prediction of the rate constants of the various steps in the reaction pathway. The program uses standard MATLAB® functions for determining the solutions of the differential equations as well as for finding the optimal rate constants to describe the kinetic profiles. The kinetic model is entered by a set of command line parameters and can describe any order chemical reaction with multiple reaction pathways. This paper uses simulated first- and second-order reaction data as well as real data to characterize the performance of the program. The algorithm is able to resolve overlapped retention and spectral profiles and predict the rate constants for the reaction.