An alignment algorithm for LC-MS-based metabolomics dataset assisted by MS/MS information

	An alignment algorithm for LC-MS-based metabolomics dataset assisted by MS/MS information
	Lu, Xin 1; Li, Lili 1,3; Ren, Weijie 2; Kong, Hongwei 1; Zhao, Chunxia 1; Zhao, Xinjie 1; Lin, Xiaohui 2; Xu, Guowang 1
刊名	ANALYTICA CHIMICA ACTA
	2017-10-16
卷号	990 页码:96-102
关键词	Liquid chromatography-mass spectrometry Metabolomics Peak alignment Tandem mass spectrometry Metabolic profiling
英文摘要	Liquid chromatography-mass spectrometry (LC-MS) is an important analytical platform for metabolomics study. Peak alignment of metabolomics dataset is one of the keys for a successful metabolomics study. In this work, a MS/MS-based peak alignment method for LC-MS metabolomics data was developed. A rigorous strategy for screening endogenous reference variables was proposed. Firstly, candidate endogenous reference variables were selected based on MS, MS/MS and retention time in all samples. Multiple robust endogenous reference variables were obtained through further evaluation and confirmation. Then retention time of each metabolite feature was corrected by local linear regression using the four nearest neighbor robust reference variables. Finally, peak alignment was carried out based on corrected retention time, MS and MS/MS. Comparing with the other two peak alignment methods, the developed method showed a good performance and was suitable for metabolomics data with larger retention time drift. Our approach provides a simple and robust alignment method which is reliable to align LC-MS metabolomics dataset. (c) 2017 Elsevier B.V. All rights reserved.
WOS标题词	Science & Technology ; Physical Sciences
类目[WOS]	Chemistry, Analytical
研究领域[WOS]	Chemistry
关键词[WOS]	CHROMATOGRAPHY-MASS SPECTROMETRY ; LIQUID-CHROMATOGRAPHY ; LARGE-SCALE ; FEATURE-EXTRACTION ; TOBACCO-LEAVES ; DISCOVERY ; IDENTIFICATION ; INTEGRATION ; PLATFORM ; REGIONS
收录类别	SCI
语种	英语
WOS记录号	WOS:000412671400007
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/150080]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
作者单位	1.Chinese Acad Sci, Dalian Inst Chem Phys, CAS Key Lab Separat Sci Analyt Chem, Dalian 116023, Peoples R China 2.Dalian Univ Technol, Sch Comp Sci & Technol, Dalian 116024, Peoples R China 3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Lu, Xin,Li, Lili,Ren, Weijie,et al. An alignment algorithm for LC-MS-based metabolomics dataset assisted by MS/MS information[J]. ANALYTICA CHIMICA ACTA,2017,990:96-102.
APA	Lu, Xin.,Li, Lili.,Ren, Weijie.,Kong, Hongwei.,Zhao, Chunxia.,...&Xu, Guowang.(2017).An alignment algorithm for LC-MS-based metabolomics dataset assisted by MS/MS information.ANALYTICA CHIMICA ACTA,990,96-102.
MLA	Lu, Xin,et al."An alignment algorithm for LC-MS-based metabolomics dataset assisted by MS/MS information".ANALYTICA CHIMICA ACTA 990(2017):96-102.