A strategy combining solid-phase extraction, multiple mass defect filtering and molecular networking for rapid structural classification and annotation of natural products: characterization of chemical diversity in Citrus aurantium as a case study

doi:10.1007/s00216-021-03201-1

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	A strategy combining solid-phase extraction, multiple mass defect filtering and molecular networking for rapid structural classification and annotation of natural products: characterization of chemical diversity in Citrus aurantium as a case study
	Wang,Yi-Kun ; Xiao,Xue-Rong ; Zhou,Zi-Meng ; Xiao,Yao ; Zhu,Wei-Feng ; Liu,Hong-Ning ; Li,Fei
	2021
发表期刊	ANALYTICAL AND BIOANALYTICAL CHEMISTRY
ISSN	1618-2642
卷号	413 期号:11 页码:2879-2891
摘要	Medicinal plants are complex chemical systems containing thousands of secondary metabolites. The rapid classification and characterization of the components in medicinal plants using mass spectrometry (MS) remains an immense challenge. Herein, a novel strategy is presented for MS through the combination of solid-phase extraction (SPE), multiple mass defect filtering (MMDF) and molecular networking (MN). This strategy enables efficient classification and annotation of natural products. When combined with SPE and MMDF, the improved analytical method of MN can perform the rapid annotation of diverse natural products in Citrus aurantium according to the tandem mass spectrometry (MS/MS) fragments. In MN, MS2LDA can be initially applied to recognize substructures of natural products, according to the common fragmentation patterns and neutral losses in multiple MS/MS spectra. MolNetEnhancer was adopted here to obtain chemical classifications provided by ClassyFire. The results suggest that the integrated SPE-MMDF-MN method was capable of rapidly annotating a greater number of natural products from Citrus aurantium than the classical MN strategy alone. Moreover, SPE and MMDF enhanced the effectiveness of MN for annotating, classifying and distinguishing different types of natural products. Our workflow provides the foundation for the automated, high-throughput structural classification and annotation of secondary metabolites with various chemical structures. The developed approach can be widely applied in the analysis of constituents in natural products.
关键词	Solid-phase extraction Multiple mass defect filtering Molecular networking Natural products annotation Structure and substructure classifications
DOI	10.1007/s00216-021-03201-1
WOS记录号	WOS:000637462700002
引用统计
文献类型	期刊论文
条目标识符	http://ir.kib.ac.cn/handle/151853/73531
专题	中国科学院昆明植物研究所
作者单位	1.Chinese Acad Sci, State Key Lab Phytochem & Plant Resources West Ch, Kunming Inst Bot, Kunming 650201, Yunnan, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 3.Jiangxi Univ Tradit Chinese Med, Academician Workstn, Nanchang 330004, Jiangxi, Peoples R China 4.Sichuan Univ, Lab Metabol & Drug Induced Liver Injury, Frontiers Sci Ctr Dis Related Mol Network, West China Hosp, Chengdu 610041, Sichuan, Peoples R China 5.Sichuan Univ, West China Hosp, Sichuan Univ Oxford Univ Huaxi Gastrointestinal C, Chengdu 610041, Sichuan, Peoples R China
推荐引用方式 GB/T 7714	Wang,Yi-Kun,Xiao,Xue-Rong,Zhou,Zi-Meng,et al. A strategy combining solid-phase extraction, multiple mass defect filtering and molecular networking for rapid structural classification and annotation of natural products: characterization of chemical diversity in Citrus aurantium as a case study[J]. ANALYTICAL AND BIOANALYTICAL CHEMISTRY,2021,413(11):2879-2891.
APA	Wang,Yi-Kun.,Xiao,Xue-Rong.,Zhou,Zi-Meng.,Xiao,Yao.,Zhu,Wei-Feng.,...&Li,Fei.(2021).A strategy combining solid-phase extraction, multiple mass defect filtering and molecular networking for rapid structural classification and annotation of natural products: characterization of chemical diversity in Citrus aurantium as a case study.ANALYTICAL AND BIOANALYTICAL CHEMISTRY,413(11),2879-2891.
MLA	Wang,Yi-Kun,et al."A strategy combining solid-phase extraction, multiple mass defect filtering and molecular networking for rapid structural classification and annotation of natural products: characterization of chemical diversity in Citrus aurantium as a case study".ANALYTICAL AND BIOANALYTICAL CHEMISTRY 413.11(2021):2879-2891.

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