Weighted parallel factor analysis for calibration of HPLC-UV/Vis spectrometers in the presence of Beer's law deviations

An extension of the parallel factor analysis (PARAFAC) methodology is prese nted to allow accurate and reliable quantitative and qualitative analysis o f nonlinear data collected from hyphenated instrumentation. The weighted PA RAFAC method is applied to high-performance liquid chromatography-ultraviol et/visible (HPLC-UV/Vis) diode array spectrometry analysis. It is demonstra ted that this method improves the quantitative errors when spectroscopic no nlinearities from solvent-solute interactions or detector saturation are in troduced. As much as 50% improvements in the root mean squared errors of es timation are realized for test samples. This weighted PARAFAC algorithm imp licitly treats nonlinear data as missing values. A method requiring no a pr iori information is presented, that facilitates determination of the nonlin ear regions and optimal application of the weighted PARAFAC algorithm. (C) 1999 Elsevier Science B.V. All rights reserved.