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GIPS-Mix for Accurate Identification of Isomeric Components in Glycan Mixtures Using Intelligent Group-Opting Strategy

文献类型：期刊论文

作者Huang, Chuncui6; Hou, Meijie1,5; Yan, Jingyu4; Wang, Hui1,5; Wang, Yu1,5; Cao, Cuiyan4; Wang, Yaojun3; Gao, Huanyu6; Ma, Xinyue1,6; Zheng, Yi4
刊名ANALYTICAL CHEMISTRY
出版日期2022-12-22
页码9
ISSN号0003-2700
DOI10.1021/acs.analchem.2c02978
英文摘要Accurate identification of glycan structures is highly desirable as they are intimately linked to their different functions. However, glycan samples generally exist as mixtures with multiple isomeric structures, making assignment of individual glycan components very challenging, even with the aid of multistage mass spectrometry (MSn). Here, we present an approach, GIPS-mix, for assignment of isomeric glycans within a mixture using an intelligent group-opting strategy. Our approach enumerates all possible combinations (groupings) of candidate glycans and opts in the best-matched glycan group(s) based on the similarity between the simulated spectra of each glycan group and the acquired experimental spectra of the mixture. In the case that a single group could not be elected, a tie break is performed by additional MSn scanning using intelligently selected precursors. With 11 standard mixtures and 6 human milk oligosaccharide fractions, we demonstrate the application of GIPS-mix in assignment of individual glycans in mixtures with high accuracy and efficiency.
资助项目National Key Research and Development Program of China[2020YFA0907000] ; Biological Resources Programme, Chinese Academy of Sciences[KFJ-BRP-017-76] ; National Natural Science Foundation of China[32271297] ; National Natural Science Foundation of China[82130055] ; National Natural Science Foundation of China[62072435] ; National Natural Science Foundation of China[31770775] ; Leading Innovative and Entrepreneur Team Introduction Program of Zhejiang[2019R02002] ; March of Dimes Prematurity Research Center grant[22-FY18-82] ; Wellcome Trust Biomedical Resource grant[218304/Z/19/Z] ; project of Dengfeng Plan from Foshan Hospital of Traditional Chinese Medicine[202000205]
WOS研究方向Chemistry
语种英语
出版者AMER CHEMICAL SOC
WOS记录号WOS:000905175900001
源URL[http://119.78.100.204/handle/2XEOYT63/20112]  
专题中国科学院计算技术研究所期刊论文
通讯作者Chai, Wengang; Li, Yan; Sun, Shiwei
作者单位1.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
2.Imperial Coll London, Dept Med, Glycosciences Lab, London W12 0NN, England
3.China Agr Univ, Coll Informat & Elect Engn, Beijing 100083, Peoples R China
4.Chinese Acad Sci, Dalian Inst Chem Phys, Key Lab Separat Sci, Dalian 116023, Peoples R China
5.Chinese Acad Sci, Inst Comp Technol, Key Lab Intelligent Informat Proc, Beijing 100080, Peoples R China
6.Chinese Acad Sci, Inst Biophys, Beijing 100101, Peoples R China
推荐引用方式
GB/T 7714		 Huang, Chuncui,Hou, Meijie,Yan, Jingyu,et al. GIPS-Mix for Accurate Identification of Isomeric Components in Glycan Mixtures Using Intelligent Group-Opting Strategy[J]. ANALYTICAL CHEMISTRY,2022:9.
APA Huang, Chuncui.,Hou, Meijie.,Yan, Jingyu.,Wang, Hui.,Wang, Yu.,...&Sun, Shiwei.(2022).GIPS-Mix for Accurate Identification of Isomeric Components in Glycan Mixtures Using Intelligent Group-Opting Strategy.ANALYTICAL CHEMISTRY,9.
MLA Huang, Chuncui,et al."GIPS-Mix for Accurate Identification of Isomeric Components in Glycan Mixtures Using Intelligent Group-Opting Strategy".ANALYTICAL CHEMISTRY (2022):9.

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来源：计算技术研究所

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