Evaluation of parallel factor analysis for the resolution of kinetic data by diode-array high-performance liquid chromatography

The PARAFAC algorithm for factor analysis of three or higher way datasets is summarised. A series of simulations of kinetic profiles of two-way diode-array HPLC data is described. A three-phase reaction system of reactant, intermediate and product is used to illustrate the method, each closely eluting and with similar spectra based on experimental HPLC with diode-array detection of chlorophyll degradation products. A kinetic parameter is varied to change the relative concentration of the intermediate in each series of simulations. Several indices of quality of reconstruction are introduced. It is concluded that the number of factors used to model the data is crucial to the quality of reconstruction. A good approach is first to use fewer factors than are expected, then increasing the number until each elution profile shows a single maximum.

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