title: [Feature Selection and Interpretation in Infrared Quantitative Models of Liquiritin and Glycyrrhizin in Radix Glycyrrhizae].
abstract: 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 re-weighted 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)C=C 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(ø)C=C, ν(ø)C-O, ν(ø)C-H of flavonoids or the combination of νC-O vC-H, νO-H of saponins while the variables selected with CARS can better accord with most of the characteristic peaks from 1000 to 4000 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.
authors.forename: Xue-yan
authors.initials: XY
authors.lastname: Zhan
authors.forename: Zhao-zhou
authors.initials: ZZ
authors.lastname: Lin
authors.forename: Yang
authors.initials: Y
authors.lastname: Sun
authors.forename: Rui-juan
authors.initials: RJ
authors.lastname: Yuan
authors.forename: Zhan-lan
authors.initials: ZL
authors.lastname: Yang
authors.forename: Tian-xuan
authors.initials: TX
authors.lastname: Duan
mesh_terms: D000465:Algorithms; D044950:Flavanones / Q000032:analysis*; D005419:Flavonoids; D005960:Glucosides / Q000032:analysis*; D006035:Glycyrrhiza / Q000737:chemistry*; D019695:Glycyrrhizic Acid / Q000032:analysis*; D016018:Least-Squares Analysis; D008962:Models, Theoretical; D018517:Plant Roots / Q000737:chemistry; D012503:Saponins; D013057:Spectrum Analysis
chemical_list: D044950:Flavanones; D005419:Flavonoids; D005960:Glucosides; D012503:Saponins; D019695:Glycyrrhizic Acid; C512196:liquiritin