Nontargeted metabolomic analysis and "commercial-homophyletic" comparison-induced biomarkers verification for the systematic chemical differentiation of five different parts of Panax ginseng

doi:10.1016/j.chroma.2016.05.051

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	Nontargeted metabolomic analysis and "commercial-homophyletic" comparison-induced biomarkers verification for the systematic chemical differentiation of five different parts of Panax ginseng
	Qiu, Shi 2; Yang, Wen-zhi 2; Yao, Chang-liang 2; Qiu, Zhi-dong 1; Shi, Xiao-jian 2; Zhang, Jing-xian 2; Hou, Jin-jun2 ; Wang, Qiu-rong 2; Wu, Wan-ying2 ; Guo, De-an2
刊名	JOURNAL OF CHROMATOGRAPHY A
	2016-07-01
卷号	1453 页码:78-87
关键词	Ultra-performance liquid chromatography/quadrupole time-of-fiight-MSE UNIFI (TM) "Commercial-homophyletic" comparison Panax ginseng Robust biomarker Artificial neutral network
ISSN号	0021-9673
DOI	10.1016/j.chroma.2016.05.051
文献子类	Article
英文摘要	A key segment in authentication of herbal medicines is the establishment of robust biomarkers that embody the intrinsic metabolites difference independent of the growing environment or processing technics. We present a strategy by nontargeted metabolomics and "Commercial-homophyletic" comparison-induced biomarkers verification with new bioinformatic vehicles, to improve the efficiency and reliability in authentication of herbal medicines. The chemical differentiation of five different parts (root, leaf, flower bud, berry, and seed) of Panaxginseng was illustrated as a case study. First, an optimized ultra-performance liquid chromatography quadrupole time-of-flight-MSE (UPLC/QTOE-MSE) approach was established for global metabolites profiling. Second, UNIFI (TM) combined with search of an in-house library was employed to automatically characterize the metabolites. Third, pattern recognition multivariate statistical analysis of the MSE data of different parts of commercial and homophyletic samples were separately performed to explore potential biomarkers. Fourth, potential biomarkers deduced from commercial and homophyletic root and leaf samples were cross-compared to infer robust biomarkers. Fifth, discriminating models by artificial neutral network (ANN) were established to identify different parts of P. ginseng. Consequently, 164 compounds were characterized, and 11 robust biomarkers enabling the differentiation among root, leaf, flower bud, and berry, were discovered by removing those structurally unstable and possibly processing-related ones. The ANN models using the robust biomarkers managed to exactly discriminate four different parts and root adulterant with leaf as well. Conclusively, biomarkers verification using homophyletic samples conduces to the discovery of robust biomarkers. The integrated strategy facilitates authentication of herbal medicines in a more efficient and more intelligent manner. (C) 2016 Elsevier B.V. All rights reserved.
资助项目	National Natural Science Foundation of China[81473344] ; National Natural Science Foundation of China[81503240] ; National Science and Technology Major Project for Major Drug Development[2014ZX09304-307-001-007]
WOS关键词	PERFORMANCE LIQUID-CHROMATOGRAPHY ; MULTIVARIATE STATISTICAL-ANALYSIS ; ARTIFICIAL NEURAL-NETWORK ; FLIGHT MASS-SPECTROMETRY ; CARTHAMUS-TINCTORIUS L. ; EFFICIENT DISCOVERY ; NATURAL COMPOUNDS ; AMERICAN GINSENG ; ASIAN GINSENG ; FLOWER BUDS
WOS研究方向	Biochemistry & Molecular Biology ; Chemistry
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000378182800009
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/275976]
专题	上海中药现代化研究中心
通讯作者	Wu, Wan-ying; Guo, De-an
作者单位	1.Changchun Univ Chinese Med, Sch Pharmaceut Sci, Boshuo Rd 1035, Changchun 130117, Peoples R China 2.Chinese Acad Sci, Shanghai Res Ctr Modernizat Tradit Chinese Med, Natl Engn Lab TCM Standardizat Technol, Shanghai Inst Mat Med, Haike Rd 501, Shanghai 201203, Peoples R China;
推荐引用方式 GB/T 7714	Qiu, Shi,Yang, Wen-zhi,Yao, Chang-liang,et al. Nontargeted metabolomic analysis and "commercial-homophyletic" comparison-induced biomarkers verification for the systematic chemical differentiation of five different parts of Panax ginseng[J]. JOURNAL OF CHROMATOGRAPHY A,2016,1453:78-87.
APA	Qiu, Shi.,Yang, Wen-zhi.,Yao, Chang-liang.,Qiu, Zhi-dong.,Shi, Xiao-jian.,...&Guo, De-an.(2016).Nontargeted metabolomic analysis and "commercial-homophyletic" comparison-induced biomarkers verification for the systematic chemical differentiation of five different parts of Panax ginseng.JOURNAL OF CHROMATOGRAPHY A,1453,78-87.
MLA	Qiu, Shi,et al."Nontargeted metabolomic analysis and "commercial-homophyletic" comparison-induced biomarkers verification for the systematic chemical differentiation of five different parts of Panax ginseng".JOURNAL OF CHROMATOGRAPHY A 1453(2016):78-87.