DICP OpenIR
An alignment algorithm for LC-MS-based metabolomics dataset assisted by MS/MS information
Li, Lili1,3; Ren, Weijie2; Kong, Hongwei1; Zhao, Chunxia1; Zhao, Xinjie1; Lin, Xiaohui2; Lu, Xin1; Xu, Guowang1
KeywordLiquid Chromatography-mass Spectrometry Metabolomics Peak Alignment Tandem Mass Spectrometry Metabolic Profiling
Source PublicationANALYTICA CHIMICA ACTA
2017-10-16
DOI10.1016/j.aca.2017.07.058
Volume990Pages:96-102
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Analytical
WOS Research AreaChemistry
WOS KeywordCHROMATOGRAPHY-MASS SPECTROMETRY ; LIQUID-CHROMATOGRAPHY ; LARGE-SCALE ; FEATURE-EXTRACTION ; TOBACCO-LEAVES ; DISCOVERY ; IDENTIFICATION ; INTEGRATION ; PLATFORM ; REGIONS
AbstractLiquid 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.
Language英语
WOS IDWOS:000412671400007
Citation statistics
Cited Times:5[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/150180
Collection中国科学院大连化学物理研究所
Affiliation1.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
Recommended Citation
GB/T 7714
Li, Lili,Ren, Weijie,Kong, Hongwei,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 Li, Lili.,Ren, Weijie.,Kong, Hongwei.,Zhao, Chunxia.,Zhao, Xinjie.,...&Xu, Guowang.(2017).An alignment algorithm for LC-MS-based metabolomics dataset assisted by MS/MS information.ANALYTICA CHIMICA ACTA,990,96-102.
MLA Li, Lili,et al."An alignment algorithm for LC-MS-based metabolomics dataset assisted by MS/MS information".ANALYTICA CHIMICA ACTA 990(2017):96-102.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Li, Lili]'s Articles
[Ren, Weijie]'s Articles
[Kong, Hongwei]'s Articles
Baidu academic
Similar articles in Baidu academic
[Li, Lili]'s Articles
[Ren, Weijie]'s Articles
[Kong, Hongwei]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Li, Lili]'s Articles
[Ren, Weijie]'s Articles
[Kong, Hongwei]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.