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Using Separable Nonnegative Matrix Factorization Techniques for the Analysis of Time-Resolved Raman Spectra
Citation key doi:10.1177/0003702816662600
Author Robert Luce and Peter Hildebrandt and Uwe Kuhlmann and Jörg Liesen
Pages 1464-1475
Year 2016
DOI 10.1177/0003702816662600
Journal Applied Spectroscopy
Volume 70
Number 9
Note PMID: 27635022
Abstract The key challenge of time-resolved Raman spectroscopy is the identification of the constituent species and the analysis of the kinetics of the underlying reaction network. In this work we present an integral approach that allows for determining both the component spectra and the rate constants simultaneously from a series of vibrational spectra. It is based on an algorithm for nonnegative matrix factorization that is applied to the experimental data set following a few pre-processing steps. As a prerequisite for physically unambiguous solutions, each component spectrum must include one vibrational band that does not significantly interfere with the vibrational bands of other species. The approach is applied to synthetic “experimental” spectra derived from model systems comprising a set of species with component spectra differing with respect to their degree of spectral interferences and signal-to-noise ratios. In each case, the species involved are connected via monomolecular reaction pathways. The potential and limitations of the approach for recovering the respective rate constants and component spectra are discussed.
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