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Extracting chemical information from spectral data with multiplicative light scattering effects by optical path-length estimation and correction

Lookup NU author(s): Dr Zeng-ping Chen, Emeritus Professor Julian Morris, Professor Elaine Martin


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When analyzing complex mixtures that exhibit sample-to-sample variability using spectroscopic instrumentation, the variation in the optical path length, resulting from the physical variations inherent within the individual samples, will result in significant multiplicative light scattering perturbations. Although a number of algorithms have been proposed to address the effect of multiplicative light scattering, each has associated with it a number of underlying assumptions, which necessitates additional information relating to the spectra being attained. This information is difficult to obtain in practice and frequently is not available. Thus, with a view to removing the need for the attainment of additional information, a new algorithm, optical path-length estimation and correction (OPLEC), is proposed. The methodology is applied to two near-infrared transmittance spectral data sets (powder mixture data and wheat kernel data), and the results are compared with the extended multiplicative signal correction (EMSC) and extended inverted signal correction (EISC) algorithms. Within the study, it is concluded that the EMSC algorithm cannot be applied to the wheat kernel data set due to core information for the implementation of the algorithm not being available, while the analysis of the powder mixture data using EISC resulted in incorrect conclusions being drawn and hence a calibration model whose performance was unacceptable. In contrast, OPLEC was observed to effectively mitigate the detrimental effects of physical light scattering and significantly improve the prediction accuracy of the calibration models for the two spectral data sets investigated without any additional information pertaining to the calibration samples being required. © 2006 American Chemical Society.

Publication metadata

Author(s): Chen Z-P, Morris J, Martin E

Publication type: Article

Publication status: Published

Journal: Analytical Chemistry

Year: 2006

Volume: 78

Issue: 22

Pages: 7674-7681

ISSN (print): 0003-2700

ISSN (electronic): 1520-6882

Publisher: American Chemical Society


DOI: 10.1021/ac0610255

PubMed id: 17105158


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