title: An Integrated Strategy for Global Qualitative and Quantitative Profiling of Traditional Chinese Medicine Formulas: Baoyuan Decoction as a Case.
abstract: Clarification of the chemical composition of traditional Chinese medicine formulas (TCMFs) is a challenge due to the variety of structures and the complexity of plant matrices. Herein, an integrated strategy was developed by hyphenating ultra-performance liquid chromatography (UPLC), quadrupole time-of-flight (Q-TOF), hybrid triple quadrupole-linear ion trap mass spectrometry (Qtrap-MS), and the novel post-acquisition data processing software UNIFI to achieve automatic, rapid, accurate, and comprehensive qualitative and quantitative analysis of the chemical components in TCMFs. As a proof-of-concept, the chemical profiling of Baoyuan decoction (BYD), which is an ancient TCMF that is clinically used for the treatment of coronary heart disease that consists of Ginseng Radix et Rhizoma, Astragali Radix, Glycyrrhizae Radix et Rhizoma Praeparata Cum Melle, and Cinnamomi Cortex, was performed. As many as 236 compounds were plausibly or unambiguously identified, and 175 compounds were quantified or relatively quantified by the scheduled multiple reaction monitoring (sMRM) method. The findings demonstrate that the strategy integrating the rapidity of UNIFI software, the efficiency of UPLC, the accuracy of Q-TOF-MS, and the sensitivity and quantitation ability of Qtrap-MS provides a method for the efficient and comprehensive chemome characterization and quality control of complex TCMFs.
authors.affiliation: State Key Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical Sciences, Peking University, Beijing 100191, People's Republic of China.
authors.forename: Xiaoli
authors.initials: X
authors.lastname: Ma
authors.affiliation: State Key Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical Sciences, Peking University, Beijing 100191, People's Republic of China.
authors.forename: Xiaoyu
authors.initials: X
authors.lastname: Guo
authors.affiliation: Modern Research Center for Traditional Chinese Medicine, Beijing University of Chinese Medicine, Beijing 100029, People's Republic of China.
authors.forename: Yuelin
authors.initials: Y
authors.lastname: Song
authors.affiliation: Waters corporation Shanghai Science &Technology Co Ltd, Shanghai 201206, People's Republic of China.
authors.forename: Lirui
authors.initials: L
authors.lastname: Qiao
authors.affiliation: State Key Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical Sciences, Peking University, Beijing 100191, People's Republic of China.
authors.forename: Wenguang
authors.initials: W
authors.lastname: Wang
authors.affiliation: State Key Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical Sciences, Peking University, Beijing 100191, People's Republic of China.
authors.forename: Mingbo
authors.initials: M
authors.lastname: Zhao
authors.affiliation: State Key Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical Sciences, Peking University, Beijing 100191, People's Republic of China.
authors.forename: Pengfei
authors.initials: P
authors.lastname: Tu
authors.affiliation: State Key Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical Sciences, Peking University, Beijing 100191, People's Republic of China.
authors.forename: Yong
authors.initials: Y
authors.lastname: Jiang
mesh_terms: D027885:Astragalus propinquus; D002851:Chromatography, High Pressure Liquid; D002935:Cinnamomum zeylanicum; D003327:Coronary Disease / Q000188:drug therapy* / Q000503:physiopathology; D004365:Drugs, Chinese Herbal / Q000737:chemistry; D006027:Glycosides / Q000302:isolation & purification*; D006035:Glycyrrhiza / Q000737:chemistry; D006801:Humans; D008516:Medicine, Chinese Traditional; D005894:Panax / Q000737:chemistry; D008517:Phytotherapy / Q000379:methods*; D010936:Plant Extracts / Q000737:chemistry*; D027343:Rhizome / Q000737:chemistry; D019032:Spectrometry, Mass, Matrix-Assisted Laser Desorption-Ionization
chemical_list: D004365:Drugs, Chinese Herbal; D006027:Glycosides; D010936:Plant Extracts; C532132:cinnamomi cortex; C027492:Huang Qi