Analyzing Raman spectral data without separabiliy assumption

DOI10.1007/S10910-020-01201-7zbMATH Open1466.78013arXiv2007.06428OpenAlexW3122642863WikidataQ114689757 ScholiaQ114689757MaRDI QIDQ115286FDOQ115286

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

Publication date: 1 January 2021

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

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.

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

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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)

Cites Work

• Convergence Properties of the Nelder--Mead Simplex Method in Low Dimensions
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Cited In (2)

• Non-negative Matrix Factorization for Time-Resolved Raman Spectroscopy Data
• Title not available (Why is that?)

Uses Software

• fminsearch

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