A five-dimensional data collection strategy for multicomponent discovery and characterization in Traditional Chinese Medicine: Gastrodia Rhizoma as a case study

doi:10.1016/j.chroma.2021.462405

	A five-dimensional data collection strategy for multicomponent discovery and characterization in Traditional Chinese Medicine: Gastrodia Rhizoma as a case study
	Zhu, Haodong 1,2,4; Wu, Xingdong 1,2; Huo, Jiangyan 1,2; Hou, Jinjun 1,2; Long, Huali 1,2; Zhang, Zijia 1,2; Wang, Bing 1,2,4; Tian, Menghua 3; Chen, Kaixian 1,2; Guo, De'an 1,2
刊名	JOURNAL OF CHROMATOGRAPHY A
	2021-09-13
卷号	1653 页码:12
关键词	Gastrodia Rhizoma Multidimensional data acquisition Offline 2D-LC-IMS-DIA MS MS Neutral loss (NLs) Collision cross section (CCS)
ISSN号	0021-9673
DOI	10.1016/j.chroma.2021.462405
通讯作者	Wang, Bing(bwang@simm.ac.cn) ; Lei, Min(mlei@simm.ac.cn) ; Wu, Wanying(wanyingwu@simm.ac.cn)
英文摘要	Establishing the identity of bioactive compounds to control the quality of Traditional Chinese Medicines is made more challenging by the complexity of the metabolite matrix, the existence of isomers, and the range of compound concentration and polarity observed between individual samples of the same plant in a multicomponent preparation. In addition, LC-MS analysis has limited capability for the separation and analysis of potentially important trace compounds and isomers, which hinders the comprehensive metabolite characterization of functional foods and Traditional Natural Medicine. To facilitate and improve the chemical composition characterization and enhance metabolite discernment, a comprehensive strategy was developed which integrates ion mobility mass spectrometry (IMS) with offline two-dimensional liquid chromatography based on hydrophilic interaction chromatography (HILIC) and conventional reversed phase (RP) C18 chromatography. Through application of the HILIC x RP offline 2D-LC approach, trace compounds were enriched and separated promoting a more efficient and detailed analysis of the matrix complexity. Comprehensive non-targeted multidimensional data (Rt1D, Rt2D, MS, CCS and MS/MS) and data-independent-acquisition (DIA) mass data of the metabolites in complex food and drug samples were obtained in the IMS-DIA-MS/MS mode on a Waters-SYNAPT G2-Si mass spectrometer with an ESI source. Through the application of high-efficiency neutral loss (NLs) and diagnostic product ions (DPIs) filter strategies, information from DIA mass data permitted the rapid detection and identification of compounds. The identification coverage of metabolites with low-quality MS/MS data was also improved. In the absence of analytical standards, Collision Cross Section (CCS) prediction and matching strategies based on theoretical chemical structures provided a method to distingish isomers. To demonstrate the efficacy of the technique this comprehensive strategy was applied to the compound characterization of Gastrodia Rhizoma (GR). Characterization of 272 compounds was achieved, including 146 unreported compounds. The results affirm that this comprehensive five-dimensional data collection strategy has the capacity to support the in-depth study of the high level of chemical diversity in Traditional Chinese Medicines. (c) 2021 Elsevier B.V. All rights reserved.
资助项目	Special Fund for National Key R & D Program of China[2018YFC1707900] ; Special Fund for National Key R & D Program of China[2018YFC1707001] ; Special Fund for National Key R & D Program of China[2018YFC1707903] ; Special Fund for National Key R & D Program of China[2018YFC1707905]
WOS关键词	ELATA ; IDENTIFICATION ; EXTRACTS
WOS研究方向	Biochemistry & Molecular Biology ; Chemistry
语种	英语
出版者	ELSEVIER
WOS记录号	WOS:000681065600003
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/298177]
专题	中国科学院上海药物研究所
通讯作者	Wang, Bing; Lei, Min; Wu, Wanying
作者单位	1.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 2.Chinese Acad Sci, Shanghai Inst Mat Med, Natl Engn Lab TCM Standardizat Technol, Shanghai Res Ctr Modernizat Tradit Chinese Med, Shanghai 201203, Peoples R China 3.Zhaotong Tianma Res Inst, Zhaotong 657000, Yunnan, Peoples R China 4.Shanghai Univ Tradit Chinese Med, Sch Pharm, Shanghai 201203, Peoples R China
推荐引用方式 GB/T 7714	Zhu, Haodong,Wu, Xingdong,Huo, Jiangyan,et al. A five-dimensional data collection strategy for multicomponent discovery and characterization in Traditional Chinese Medicine: Gastrodia Rhizoma as a case study[J]. JOURNAL OF CHROMATOGRAPHY A,2021,1653:12.
APA	Zhu, Haodong.,Wu, Xingdong.,Huo, Jiangyan.,Hou, Jinjun.,Long, Huali.,...&Wu, Wanying.(2021).A five-dimensional data collection strategy for multicomponent discovery and characterization in Traditional Chinese Medicine: Gastrodia Rhizoma as a case study.JOURNAL OF CHROMATOGRAPHY A,1653,12.
MLA	Zhu, Haodong,et al."A five-dimensional data collection strategy for multicomponent discovery and characterization in Traditional Chinese Medicine: Gastrodia Rhizoma as a case study".JOURNAL OF CHROMATOGRAPHY A 1653(2021):12.