Evaluation of multicomponent kinetic analysis data by a partial least squares calibration method

Abstract

A partial least squares (PLS) calibration method is suggested for the evaluation of multicomponent kinetic data. The advantage is that no kinetic model is assumed and only the information from the kinetic curves themselves is used. In the procedure proposed, a model is developed from samples of known composition, i.e., a calibration set, and is then used to predict unknowns, i.e., concentrations of the components in a test set. The use of the PLS method for multicomponent kinetic analysis is demonstrated on several simulated and experimental data. It was shown that it is possible to determine analytes in mixtures without any previous knowledge either of the rate constants, mechanism of the reactions or molar absorptivities of the components. The method has been validated on several two- and three-component simulated data and applied to the simultaneous kinetic determination of Co and V and the stopped-flow flow injection determination of Zn, Co and Fe.