Differentiating signals to make biological sense - A guide through databases for MS-based non-targeted metabolomics

被引：25

作者：

Gil de la Fuente, Alberto ^{[1
,2
]}

Armitage, Emily Grace ^{[3
,4
]}

Otero, Abraham ^{[2
]}

Barbas, Coral ^{[1
]}

Godzien, Joanna ^{[1
]}

机构：

[1] Univ CEU San Pablo, Fac Farm, Ctr Metab & Bioanal CEMBIO, Campus Monteprincipe, Madrid 28668, Spain

[2] Univ CEU San Pablo, Dept Informat Technol, Campus Monteprincipe, Madrid, Spain

[3] Univ Glasgow, Inst Infect Immun & Inflammat, Coll Med Vet & Life Sci, Wellcome Ctr Mol Parasitol, Glasgow, Lanark, Scotland

[4] Univ Glasgow, Coll Med Vet & Life Sci, Wolfson Wohl Canc Res Ctr, Glasgow Poly, Glasgow, Lanark, Scotland

来源：

ELECTROPHORESIS | 2017年 / 38卷 / 18期

关键词：

Database; Mediator; Metabolite identification; Metabolomics; Structural elucidation; METABOLITE IDENTIFICATION; MASS-SPECTROMETRY; SPECTRA; ANNOTATION; STRATEGIES; REPOSITORY; STANDARDS; LIBRARY;

D O I：

10.1002/elps.201700070

中图分类号：

Q5 [生物化学];

学科分类号：

071010 ; 081704 ;

摘要：

Metabolite identification is one of the most challenging steps in metabolomics studies and reflects one of the greatest bottlenecks in the entire workflow. The success of this step determines the success of the entire research, therefore the quality at which annotations are given requires special attention. A variety of tools and resources are available to aid metabolite identification or annotation, offering different and often complementary functionalities. In preparation for this article, almost 50 databases were reviewed, from which 17 were selected for discussion, chosen for their online ESI-MS functionality. The general characteristics and functions of each database is discussed in turn, considering the advantages and limitations of each along with recommendations for optimal use of each tool, as derived from experiences encountered at the Centre for Metabolomics and Bioanalysis (CEMBIO) in Madrid. These databases were evaluated considering their utility in non-targeted metabolomics, including aspects such as identifier assignment, structural assignment and interpretation of results.

引用

页码：2242 / 2256

页数：15

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