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Quantitative Spectroscopic Analysis of Heterogeneous Mixtures: The Correction of Multiplicative Effects Caused by Variations in Physical Properties of Samples

Lookup NU author(s): Raimundas Steponavicius, Dr Suresh Thennadil


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Spectral measurements of complex heterogeneous types of mixture samples are often affected by significant multiplicative effects resulting from light scattering, due to physical variations (e.g., particle size and shape, sample packing, and sample surface, etc.) inherent within the individual samples. Therefore, the separation of the spectral contributions due to variations in chemical compositions from those caused by physical variations is crucial to accurate quantitative spectroscopic analysis of heterogeneous samples. In this work, an improved strategy has been proposed to estimate the multiplicative parameters accounting for multiplicative effects in each measured spectrum and, hence, mitigate the detrimental influence of multiplicative effects on the quantitative spectroscopic analysis of heterogeneous samples. The basic assumption of the proposed method is that light scattering due to physical variations has the same effects on the spectral contributions of each of the spectroscopically active chemical components in the same sample mixture. On the basis of this underlying assumption, the proposed method realizes the efficient estimation of the multiplicative parameters by solving a simple quadratic programming problem. The performance of the proposed method has been tested on two publicly available benchmark data sets (i.e., near-infrared total diffuse transmittance spectra of four-component suspension samples and near-infrared spectral data of meat samples) and compared with some empirical approaches designed for the same purpose. It was found that the proposed method provided appreciable improvement in quantitative spectroscopic analysis of heterogeneous mixture samples. The study indicates that accurate quantitative spectroscopic analysis of heterogeneous mixture samples can be achieved through the combination of spectroscopic techniques with smart modeling methodology.

Publication metadata

Author(s): Jin JW, Chen ZP, Li LM, Steponavicius R, Thennadil SN, Yang J, Yu RQ

Publication type: Article

Publication status: Published

Journal: Analytical Chemistry

Year: 2012

Volume: 84

Issue: 1

Pages: 320-326

Print publication date: 16/11/2011

ISSN (print): 0003-2700

ISSN (electronic): 1520-6882

Publisher: American Chemical Society


DOI: 10.1021/ac202598f


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Funder referenceFunder name
Fundamental Research Funds for the Central Universities of China
Marie Curie FP6 (INTROSPECT)
2011YQ03012401National Instrumentation Program of China
21035001National Natural Science Foundation of China
21075034National Natural Science Foundation of China