中国科学院大连化学物理研究所机构知识库
Advanced  
DICP OpenIR  > 中国科学院大连化学物理研究所  > 期刊论文
题名: An alignment algorithm for LC-MS-based metabolomics dataset assisted by MS/MS information
作者: Li, Lili1, 3;  Ren, Weijie2;  Kong, Hongwei1;  Zhao, Chunxia1;  Zhao, Xinjie1;  Lin, Xiaohui2;  Lu, Xin1;  Xu, Guowang1
关键词: Liquid chromatography-mass spectrometry ;  Metabolomics ;  Peak alignment ;  Tandem mass spectrometry ;  Metabolic profiling
刊名: ANALYTICA CHIMICA ACTA
发表日期: 2017-10-16
DOI: 10.1016/j.aca.2017.07.058
卷: 990, 页:96-102
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Analytical
研究领域[WOS]: Chemistry
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.
关键词[WOS]: CHROMATOGRAPHY-MASS SPECTROMETRY ;  LIQUID-CHROMATOGRAPHY ;  LARGE-SCALE ;  FEATURE-EXTRACTION ;  TOBACCO-LEAVES ;  DISCOVERY ;  IDENTIFICATION ;  INTEGRATION ;  PLATFORM ;  REGIONS
语种: 英语
WOS记录号: WOS:000412671400007
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/150180
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

Files in This Item:

There are no files associated with this item.


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

Recommended Citation:
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.
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Li, Lili]'s Articles
 [Ren, Weijie]'s Articles
 [Kong, Hongwei]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Li, Lili]‘s Articles
 [Ren, Weijie]‘s Articles
 [Kong, Hongwei]‘s Articles
Related Copyright Policies
Null
Social Bookmarking
  Add to CiteULike  Add to Connotea  Add to Del.icio.us  Add to Digg  Add to Reddit 
所有评论 (0)
暂无评论
 
评注功能仅针对注册用户开放,请您登录
您对该条目有什么异议,请填写以下表单,管理员会尽快联系您。
内 容:
Email:  *
单位:
验证码:   刷新
您在IR的使用过程中有什么好的想法或者建议可以反馈给我们。
标 题:
 *
内 容:
Email:  *
验证码:   刷新

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

 

 

Valid XHTML 1.0!
Powered by CSpace