An alignment algorithm for LC-MS-based metabolomics dataset assisted by MS/MS information
文献类型：期刊论文
| 作者 | Li, Lili1,2; Ren, Weijie3; Kong, Hongwei1; Zhao, Chunxia1; Zhao, Xinjie1; Lin, Xiaohui3; Lu, Xin1; Xu, Guowang1 |
| 刊名 | ANALYTICA CHIMICA ACTA
 |
| 出版日期 | 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 |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/150180]  |
| 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.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 3.Dalian Univ Technol, Sch Comp Sci & Technol, Dalian 116024, Peoples R China |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：大连化学物理研究所
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