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research article

Using Separable Nonnegative Matrix Factorization Techniques for the Analysis of Time-Resolved Raman Spectra

Luce, Robert  
•
Hildebrandt, Peter
•
Kuhlmann, Uwe
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2016
Applied Spectroscopy

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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Type
research article
DOI
10.1177/0003702816662600
Web of Science ID

WOS:000383441400006

Author(s)
Luce, Robert  
Hildebrandt, Peter
Kuhlmann, Uwe
Liesen, Joerg
Date Issued

2016

Publisher

Sage Publications Inc

Published in
Applied Spectroscopy
Volume

70

Issue

9

Start page

1464

End page

1475

Subjects

Raman spectroscopy

•

factor analysis

•

non-negative matrix factorization

•

component spectra

•

reaction kinetics

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
ANCHP  
Available on Infoscience
October 18, 2016
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/130234
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