Toward Automated Identification of Glycan Branching Patterns Using Multistage Mass Spectrometry with Intelligent Precursor Selection

doi:10.1021/acs.analchem.8b03967

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	Toward Automated Identification of Glycan Branching Patterns Using Multistage Mass Spectrometry with Intelligent Precursor Selection
	Yang, Fei 2,4; Sun, Shiwei 2,4; Huang, Chuncui 3; Wang, Yaojun 2,4; Liu, Yaming 2,3; Zhang, Jingwei 2,4; Zhou, Jinyu 2,3; Gao, Feng 2,4; Mulloy, Barbara 1; Chai, Wengang 1
刊名	ANALYTICAL CHEMISTRY
	2018-12-18
卷号	90 期号:24 页码:14412-14422
ISSN号	0003-2700
DOI	10.1021/acs.analchem.8b03967
英文摘要	Glycans play important roles in a variety of biological processes. Their activities are closely related to the fine details of their structures. Unlike the simple linear chains of proteins, branching is a unique feature of glycan structures, making their identification extremely challenging. Multistage mass spectrometry (MSn) has become the primary method for glycan structural identification. The major difficulty for MSn is the selection of fragment ions as precursors for the next stage of scanning. Widely used strategies are either manual selection by experienced experts, which requires considerable expertise and time, or simply selecting the most intense peaks by which the product-ion spectrum generated may not be structurally informative and therefore fail to make the assignment. We here report a glycan "intelligent precursor selection" strategy (GIPS) to guide MSn experiments. Our approach consists of two key elements, an empirical model to calculate candidate glycan's probability and a statistical model to calculate fragment ion's distinguishing power in order to select the structurally most informative peak as the precursor for next-stage scanning. Using 15 glycan standards, including three pairs with isomeric sequences and eight variously fucosylated oligosaccharides on linear or branched hexasaccharide backbones isolated from a human milk oligosaccharide fraction by HPLC, we demonstrate its successful application to branching pattern analysis with improved efficiency and sensitivity and also the potential for automated operation.
资助项目	National High-Tech Research and Development Project[2014AA021101] ; Scientific Equipment Development Project of Chinese Academy of Sciences[YZ201249] ; National Natural Science Foundation of China[31270834] ; National Natural Science Foundation of China[61272318] ; National Natural Science Foundation of China[31270909] ; National Natural Science Foundation of China[31600650] ; National Natural Science Foundation of China[31671369] ; National Natural Science Foundation of China[31770775] ; National Key Research and Development Program of China[2018YFC0910405] ; March of Dimes research centre grant ; Francis Crick Institute
WOS研究方向	Chemistry
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000454182800044
内容类型	期刊论文
源URL	[http://119.78.100.204/handle/2XEOYT63/3494]
专题	中国科学院计算技术研究所期刊论文_英文
通讯作者	Chai, Wengang; Li, Yan; Bu, Dongbo
作者单位	1.Imperial Coll London, Glycosci Lab, Fac Med, London W12 0NN, England 2.Univ Chinese Acad Sci, 19 Yuquan Rd, Beijing 100049, Peoples R China 3.Chinese Acad Sci, Inst Biophys, 15 Datun Rd, Beijing 100101, Peoples R China 4.Chinese Acad Sci, Inst Comp Technol, Key Lab Intelligent Informat Proc, 6 Kexueyuan South Rd, Beijing 100080, Peoples R China
推荐引用方式 GB/T 7714	Yang, Fei,Sun, Shiwei,Huang, Chuncui,et al. Toward Automated Identification of Glycan Branching Patterns Using Multistage Mass Spectrometry with Intelligent Precursor Selection[J]. ANALYTICAL CHEMISTRY,2018,90(24):14412-14422.
APA	Yang, Fei.,Sun, Shiwei.,Huang, Chuncui.,Wang, Yaojun.,Liu, Yaming.,...&Bu, Dongbo.(2018).Toward Automated Identification of Glycan Branching Patterns Using Multistage Mass Spectrometry with Intelligent Precursor Selection.ANALYTICAL CHEMISTRY,90(24),14412-14422.
MLA	Yang, Fei,et al."Toward Automated Identification of Glycan Branching Patterns Using Multistage Mass Spectrometry with Intelligent Precursor Selection".ANALYTICAL CHEMISTRY 90.24(2018):14412-14422.