title: Total ion chromatographic fingerprints combined with chemometrics and mass defect filter to predict antitumor components of Picrasma quassioids.
abstract: A method of total ion chromatogram combined with chemometrics and mass defect filter was established for the prediction of active ingredients in Picrasma quassioides samples. The total ion chromatogram data of 28 batches were pretreated with wavelet transformation and correlation optimized warping to correct baseline drifts and retention time shifts. Then partial least squares regression was applied to construct a regression model to bridge the total ion chromatogram fingerprints and the antitumor activity of P. quassioides. Finally, the regression coefficients were used to predict the active peaks in total ion chromatogram fingerprints. In this strategy, mass defect filter was employed to classify and characterize the active peaks from a chemical point of view. A total of 17 constituents were predicted as the potential active compounds, 16 of which were identified as alkaloids by this developed approach. The results showed that the established method was not only simple and easy to operate, but also suitable to predict ultraviolet undetectable compounds and provide chemical information for the prediction of active compounds in herbs.
authors.affiliation: Department of Pharmaceutical Analysis, China Pharmaceutical University, Nanjing, China.
authors.forename: Yuanyuan
authors.initials: Y
authors.lastname: Shi
authors.affiliation: Research Center of Biostatistics and Computational Pharmacy, China Pharmaceutical University, Nanjing, China.
authors.forename: Hao
authors.initials: H
authors.lastname: Zhan
authors.affiliation: Department of Analytical Chemistry, China Pharmaceutical University, Nanjing, China.
authors.forename: Liuyi
authors.initials: L
authors.lastname: Zhong
authors.affiliation: Research Center of Biostatistics and Computational Pharmacy, China Pharmaceutical University, Nanjing, China.
authors.forename: Fangrong
authors.initials: F
authors.lastname: Yan
authors.affiliation: Department of Natural Medicinal Chemistry, China Pharmaceutical University, Nanjing, China.
authors.forename: Feng
authors.initials: F
authors.lastname: Feng
authors.affiliation: Department of Pharmaceutical Analysis, China Pharmaceutical University, Nanjing, China.|Key Laboratory of Drug Quality Control and Pharmacovigilance (China Pharmaceutical University), Ministry of Education, Nanjing, China.
authors.forename: Wenyuan
authors.initials: W
authors.lastname: Liu
authors.affiliation: Jiangxi Qingfeng Pharmaceutical Group, Ganzhou, China.
authors.forename: Ning
authors.initials: N
authors.lastname: Xie
mesh_terms: D000465:Algorithms; D000972:Antineoplastic Agents, Phytogenic / Q000032:analysis* / Q000494:pharmacology; D002470:Cell Survival / Q000187:drug effects; D002851:Chromatography, High Pressure Liquid; D004365:Drugs, Chinese Herbal / Q000032:analysis* / Q000494:pharmacology; D006801:Humans; D013058:Mass Spectrometry; D015394:Molecular Structure; D032270:Picrasma / Q000737:chemistry*; D010936:Plant Extracts / Q000032:analysis* / Q000494:pharmacology; D018514:Plant Structures / Q000737:chemistry*; D025341:Principal Component Analysis; D014407:Tumor Cells, Cultured
chemical_list: D000972:Antineoplastic Agents, Phytogenic; D004365:Drugs, Chinese Herbal; D010936:Plant Extracts
keywords: Fingerprints; Liquid chromatography-mass spectrometry; Picrasma quassioides; Total ion chromatogram