Spectroscopy and Spectral Analysis, Volume. 35, Issue 9, 2530(2015)

Feature Selection and Interpretation in Infrared Quantitative Models of Liquiritin and Glycyrrhizin in Radix Glycyrrhizae

ZHAN Xue-yan1、*, LIN Zhao-zhou1, SUN Yang1, YUAN Rui-juan1, YANG Zhan-lan2, and DUAN Tian-xuan1
Author Affiliations
  • 1[in Chinese]
  • 2[in Chinese]
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    Feature selection can improve the interpretation of the modeling variables to a certain extent by selecting variables from the complex spectra backgrounds. However, the improvement of models interpretation does not mean that the modeling variables have the exact physical or chemical significance. In this paper, We explore the relation between the chemical characteristics of target components and the spectrum variables selected with 3 kinds of variables selection methods which are moving window partial least squares regression(mwPLS), synergy interval partial least squares regression(siPLS) and competitive adaptive reweighted sampling(CARS), and compare the interpretation difference of the variables selected with the above variables selection methods. The results show that the variables selected with mwPLS accord with ν(φ)CC of liquiritin and δCH3 or δCH2 of glycyrrhizin, which are the obvious spectra differences between the flavonoids and saponins in Radix Glycyrrhizae, and the variables selected with siPLS are the characteristic intervals combinations of the flavonoids or saponins in Radix Glycyrrhizae, which is the combination of ν()CC, ν()C—O, ν()C—H of flavonoids or the combination of νC—O, νC—H, νO—H of saponins while the variables selected with CARS can better accord with most of the characteristic peaks from 1 000 to 4 000 cm-1 of liquiritin or glycyrrhizin in Radix Glycyrrhizae, and the predict performance of the infrared quantitative model established on the spectroscopic variables selected with CARS can be improved. Therefore, most of the variables selected with CARS can be interpreted by the characteristic peaks in the infrared characteristic region of the target components, which is beneficial to improve the interpretation of the quantitative model.

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    ZHAN Xue-yan, LIN Zhao-zhou, SUN Yang, YUAN Rui-juan, YANG Zhan-lan, DUAN Tian-xuan. Feature Selection and Interpretation in Infrared Quantitative Models of Liquiritin and Glycyrrhizin in Radix Glycyrrhizae[J]. Spectroscopy and Spectral Analysis, 2015, 35(9): 2530

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    Paper Information

    Received: Jun. 20, 2014

    Accepted: --

    Published Online: Jan. 25, 2016

    The Author Email: Xue-yan ZHAN (snowzhan@126.com)

    DOI:10.3964/j.issn.1000-0593(2015)09-2530-06

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