Quantitative analysis based on spectral shape deformation: A review of the theory and its applications

Most of the commonly used calibration methods in quantitative spectroscopic analysis are established or derived from the assumption of a linear relationship between the concentrations of the analytes of interest and corresponding absolute spectral intensities. They are not applicable for heterogeneo...

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Bibliographic Details
Published in:Journal of chemometrics 2018-11, Vol.32 (11), p.n/a
Main Authors: Chen, Zeng‐Ping, Xiong, Shun, Zuo, Qi, Shi, Cai‐Xia
Format: Article
Language:English
Subjects:
Calibration
Chemical pollution
Chemometrics
Deformation
heterogeneous samples
Light scattering
Optical properties
Organic chemistry
Physical properties
Quantitative analysis
review
spectral shape deformation
Spectroscopic analysis
spectroscopic quantitative analysis
Strategy
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Summary:Most of the commonly used calibration methods in quantitative spectroscopic analysis are established or derived from the assumption of a linear relationship between the concentrations of the analytes of interest and corresponding absolute spectral intensities. They are not applicable for heterogeneous samples where the potential uncontrolled variations in optical path length due to the changes in samples' physical properties undermine the basic assumption behind them. About a decade ago, a unique calibration strategy was proposed to extract chemical information from spectral data contaminated with multiplicative light scattering effects. From then on, this calibration strategy has been attentively examined, modified, and used by its developers. After more than 10 years of development, some important features of the calibration strategy have been identified. It has been proved that the calibration strategy can solve many complex problems in quantitative spectroscopic analysis. But, because of the relatively low awareness of the calibration strategy among chemometrics society, its potential has not been fully exploited yet. This paper reviews the theory of the calibration strategy and its applications with a view to introducing the unique and powerful calibration strategy to a wider audience. Spectral shape deformation quantitative theory was deliberately developed for quantitative spectroscopic analysis of heterogeneous systems. It quantifies the analytes of interest from the variations in spectral shape rather than spectral intensities. This paper reviews its theory and applications with a view to introducing it to a wider audience.
ISSN:0886-9383
1099-128X
DOI:10.1002/cem.2913