title: Identifying bioactive components in natural products through chromatographic fingerprint.
abstract: Bioactive component identification is a crucial issue in search for new drug leads. We provide a new strategy to search for bioactive components based on Sure Independence Screening (SIS) and interval PLS (iPLS). The method, which is termed as SIS-iPLS, is not only able to find out the chief bioactive components, but also able to judge how many components should be there responsible for the total bioactivity. The method is totally "data-driven" with no need for prior knowledge about the unknown mixture analyzed, therefore especially suitable for effect-directed work like bioassay-guided fractionation. Two data sets, a synthetic mixture system of twelve components and a suite of Radix Puerariae Lobatae extracts samples, are used to test the identification ability of the SIS-iPLS method.
authors.affiliation: School of Mathematics and Statistics, Central South University, Changsha 410083, PR China.
authors.forename: Jian
authors.initials: J
authors.lastname: Xu
authors.affiliation: School of Mathematics and Statistics, Central South University, Changsha 410083, PR China. Electronic address: qsxu@csu.edu.cn.
authors.forename: Qing-Song
authors.initials: QS
authors.lastname: Xu
authors.affiliation: Department of Applied Biology and Chemical Technology, The Hong Kong Polytechnic University, Hung Hom, Kowloon, SAR Hong Kong, PR China; State Key Laboratory of Chinese Medicine and Molecular Pharmacology, Shenzhen, PR China.
authors.forename: Chi-On
authors.initials: CO
authors.lastname: Chan
authors.affiliation: Department of Applied Biology and Chemical Technology, The Hong Kong Polytechnic University, Hung Hom, Kowloon, SAR Hong Kong, PR China; State Key Laboratory of Chinese Medicine and Molecular Pharmacology, Shenzhen, PR China. Electronic address: daniel.mok@polyu.edu.hk.
authors.forename: Daniel Kam-Wah
authors.initials: DK
authors.lastname: Mok
authors.affiliation: Yunnan Food Safety Research Institute, Kunming University of Science and Technology, Kunming 650500, PR China.
authors.forename: Lun-Zhao
authors.initials: LZ
authors.lastname: Yi
authors.affiliation: Department of Applied Biology and Chemical Technology, The Hong Kong Polytechnic University, Hung Hom, Kowloon, SAR Hong Kong, PR China; State Key Laboratory of Chinese Medicine and Molecular Pharmacology, Shenzhen, PR China.
authors.forename: Foo-Tim
authors.initials: FT
authors.lastname: Chau
mesh_terms: D053000:Analytic Sample Preparation Methods; D000975:Antioxidants / Q000032:analysis / Q000494:pharmacology; D001681:Biological Assay; D001688:Biological Products / Q000032:analysis* / Q000494:pharmacology*; D002845:Chromatography / Q000379:methods*; D007501:Iron / Q000737:chemistry; D016018:Least-Squares Analysis; D010084:Oxidation-Reduction / Q000187:drug effects; D029908:Pueraria / Q000737:chemistry; D015203:Reproducibility of Results
chemical_list: D000975:Antioxidants; D001688:Biological Products; D007501:Iron
keywords: Bioassay-guided fractionation; Herbal medicine; Interval partial least squares regression; Quantitative pattern–activity relationship; Sure Independence Screening