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Title: Application of FT-Raman and FTIR measurements using a novel spectral reconstruction algorithm
Authors: Sin, S.Y.
Widjaja, E.
Yu, L.E. 
Garland, M. 
Keywords: α,ω-dicarboxylic acids
Complementary spectroscopic information
Entropy minimization
Polycyclic aromatic hydrocarbons
Pure component spectral reconstruction
Issue Date: Oct-2003
Citation: Sin, S.Y., Widjaja, E., Yu, L.E., Garland, M. (2003-10). Application of FT-Raman and FTIR measurements using a novel spectral reconstruction algorithm. Journal of Raman Spectroscopy 34 (10) : 795-805. ScholarBank@NUS Repository.
Abstract: Recently, an advanced spectral reconstruction algorithm based on information entropy was developed to identify individual compounds contained in mixture spectra without recourse to any library or any a priori knowledge. In this study, standard mixtures containing various polycyclic aromatic hydrocarbons (PAHs) and α,ω-dicarboxylic acids were measured by solid-state FT-Raman and FTIR spectroscopy, and this was followed by the application of the aforementioned algorithm to recover all pure component spectra contained therein. The results demonstrate that the developed algorithm successfully recovered the spectra of individual species even though only a very limited number of mixture spectral measurements were made. FT-Raman measurements coupled with chemometric analysis provides satisfactory pure spectral results for both PAHs and α,ω-dicarboxylic acids. Additionally, FT-Raman measurements together with FTIR measurements provided even better spectral recovery for some of the α,ω-dicarboxylic acids when using band-target entropy minimization (BTEM). This study demonstrates that chemometric analysis without a priori information provides a promising solution and simplified approach to identify individual components from samples containing a complex composition. In particular, this is desired for a better understanding of environmental samples. Copyright © 2003 John Wiley & Sons, Ltd.
Source Title: Journal of Raman Spectroscopy
ISSN: 03770486
DOI: 10.1002/jrs.1054
Appears in Collections:Staff Publications

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