A comparative study of several chemometric methods applied to the treatment of two-way kinetic-spectral data for mixture resolution

A comparative study was conducted to investigate the performance of several chemometric methods applied to the treatment of two-way kinetic-spectral data with the aim of resolving mixtures. The methods involved are non-linear least squares regression performed using the Powell algorithm, the linear and extended Kalman filter, and partial least squares regression. Both simulated and experimental data were processed. The coupling reaction of diazotized sulfanilamide with arylamines to give azodyes was monitored spectrophotometrically. Binary mixtures of the substrates with different values of the rate constant ratio and with varied degrees of spectral overlap were resolved. The effects of several influence factors have been studied using numeric simulation. The advantages and the limitations of each method have been evaluated.