Metabolite identification for mass spectrometry-based metabolomics using multiple types of correlated ion information

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Title:	Metabolite identification for mass spectrometry-based metabolomics using multiple types of correlated ion information
Authors:	張彙音;Lynn, Ke-Shiuan;Cheng, Mei-Ling;Chen, Yet-Ran;Hsu, Chin;Chen, Ann;Lih, T. Mamie;Chang, Hui-Yin;Huang, Ching-jang;Shiao, Ming-Shi;Pan, Wen-Harn;Sung, Ting-Yi;Hsu, Wen-Lian
Contributors:	生醫理工學院生醫科學與工程學系
Keywords:	Animals;Automation;Biochemistry;Chromatography;Chromatography, Liquid - methods;Confidence intervals;Correlation analysis;data collection;Derivatives;Diabetes Mellitus, Experimental - metabolism;Diet;Fragments;Ions;Ions - analysis;Ions - metabolism;isotopes;Liquid chromatography;Mass spectrometry;Metabolites;Metabolome;metabolomics;Metabolomics - methods;Mice;Rats;Retention time;Spectra;tandem mass spectrometry;Tandem Mass Spectrometry - methods
Date:	2015-02-17
Issue Date:	2026-04-23 11:17:03 (UTC+8)
Publisher:	American Chemical Society;United States: American Chemical Society
Abstract:	摘要： Metabolite identification remains a bottleneck in mass spectrometry (MS)-based metabolomics. Currently, this process relies heavily on tandem mass spectrometry (MS/MS) spectra generated separately for peaks of interest identified from previous MS runs. Such a delayed and labor-intensive procedure creates a barrier to automation. Further, information embedded in MS data has not been used to its full extent for metabolite identification. Multimers, adducts, multiply charged ions, and fragments of given metabolites occupy a substantial proportion (40–80%) of the peaks of a quantitation result. However, extensive information on these derivatives, especially fragments, may facilitate metabolite identification. We propose a procedure with automation capability to group and annotate peaks associated with the same metabolite in the quantitation results of opposite modes and to integrate this information for metabolite identification. In addition to the conventional mass and isotope ratio matches, we would match annotated fragments with low-energy MS/MS spectra in public databases. For identification of metabolites without accessible MS/MS spectra, we have developed characteristic fragment and common substructure matches. The accuracy and effectiveness of the procedure were evaluated using one public and two in-house liquid chromatography–mass spectrometry (LC–MS) data sets. The procedure accurately identified 89% of 28 standard metabolites with derivative ions in the data sets. With respect to effectiveness, the procedure confidently identified the correct chemical formula of at least 42% of metabolites with derivative ions via MS/MS spectrum, characteristic fragment, and common substructure matches. The confidence level was determined according to the fulfilled identification criteria of various matches and relative retention time. 其他題名： Anal. Chem 出版者： United States: American Chemical Society 出版日期： 2015-02-17 出處： Analytical Chemistry, 2015-02, Vol.87 (4), p.2143-2151 資源來源： American Chemical Society Journals 版權： Copyright American Chemical Society Feb 17, 2015 識別號： ISSN: 0003-2700 識別號： ISSN: 1520-6882 識別號： EISSN: 1520-6882 識別號： DOI: 10.1021/ac503325c 識別號： PMID: 25543920 識別號： CODEN: ANCHAM
Appears in Collections:	[Department of Biomedical Sciences and Engineering ] journal & Dissertation

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