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Analyzing Raman spectral data without separabiliy assumption

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

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.
Published in: Journal of Mathematical Chemistry, 10.1007/s10910-020-01201-7, Springer Nature