Analyzing Raman spectral data without separabiliy assumption

DOI10.1007/S10910-020-01201-7MaRDI QIDQ115286zbMATH OpenOpenAlexWikidataFDO

Authors Surahit Chewle, Konstantin Fackeldey, Jonas Röhm, Amir Niknejad, Surahit Chewle, Marcus Weber, Konstantin Fackeldey, Jonas Röhm, Amir Niknejad, Marcus Weber

Publication date 1 January 2021

Published in Journal of Mathematical Chemistry (Search for Journal in Brave)

Copyright license Creative Commons Attribution 4.0 International

Full work available at URL https://arxiv.org/abs/2007.06428

zbMATH Keywords

NMFnon-negative matrix factorizationPCCA+Raman spectraseparability condition

Mathematics Subject Classification ID

Factorization of matrices (15A23) Diffraction, scattering (78A45) Technical applications of optics and electromagnetic theory (78A55) Lasers, masers, optical bistability, nonlinear optics (78A60)

Abstract: Raman spectroscopy is a well established tool for the analysis of vibration spectra, which then allow for the determination of individual substances in a chemical sample, or for their phase transitions. In the Time-Resolved-Raman-Sprectroscopy the vibration spectra of a chemical sample are recorded sequentially over a time interval, such that conclusions for intermediate products (transients) can be drawn within a chemical process. The observed data-matrix $M$ from a Raman spectroscopy can be regarded as a matrix product of two unknown matrices $W$ and $H$, where the first is representing the contribution of the spectra and the latter represents the chemical spectra. One approach for obtaining $W$ and $H$ is the non-negative matrix factorization. We propose a novel approach, which does not need the commonly used separability assumption. The performance of this approach is shown on a real world chemical example.

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Cited in

(6)

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• Bayesian separation of spectral sources under non-negativity and full additivity constraints
• Application of regularized alternating least squares to an astrophysical problem
• Non-negative matrix factorization algorithm for the deconvolution of one dimensional chromatograms
• An algorithm for overlapped chromatogram separation
• Non-negative Matrix Factorization for Time-Resolved Raman Spectroscopy Data

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