Application of curve resolution based methods to kinetic data Original Research Article

Two methods for estimating reaction rate constants from spectral data are compared. The first method is a weighted curve resolution method. The second method is an improved curve resolution method. If some of the pure spectra of species in a reacting system are known, this can be incorporated into the second algorithm. Hence, spectral information that is known a priori is used. Both methods are applied to UV–VIS recorded spectra of the two-step consecutive reaction of 3-chlorophenylhydrazonopropane dinitrile, which is an uncoupler of oxidative phosphorylation in cells, with 2-mercaptoethanol in order to estimate the reaction rate constants involved. In order to perform quality assessment, upper and lower error bounds of estimates of reaction rate constants were estimated using a jackknife procedure. Application of the second method led to lower standard deviations of the estimated reaction rate constants, compared to the first method, due to extra spectral information that is used in this second method.