Handling of Rayleigh and Raman scatter for PARAFAC modeling of fluorescence data using interpolation

Abstract

AbstractFluorescence excitation‐emission matrix (EEM) measurements are useful in fields such as food science, analytical chemistry, biochemistry and environmental science. EEMs contain information which can be modeled using the parallel factor analysis (PARAFAC) model but the data analysis is often complicated due to both Rayleigh and Raman scattering. There are several established ways to deal with scattering effects. However, all of these methods have associated problems. This paper develops a new method for handling scattering using interpolation in the areas affected by first‐ and second‐order Rayleigh and Raman scatter in such a way that the interfering signal is, at best, removed. The suggested method is fast and requires no additional input other than specifying the scattering region. The results of the proposed method were compared with those obtained from common alternative approaches used for preprocessing fluorescence data before analysis with PARAFAC and were shown to be equally good for various types of EEM data. The main advantage of the interpolation method is in its lack of additional metaparameters, its algorithmic speed and subsequent speed‐up of PARAFAC modeling. It also allows for using EEM data in software not able to handle missing data. Copyright © 2007 John Wiley & Sons, Ltd.