Knowledge-based metabolite annotation tool: CEU Mass Mediator

被引：73

作者：

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

Godzien, Joanna ^{[2
]}

Fernandez Lopez, Mariano ^{[1
,2
]}

Ruperez, Francisco J. ^{[2
]}

Barbas, Coral ^{[2
]}

Otero, Abraham ^{[1
,2
]}

机构：

[1] Univ CEU San Pablo, Escuela Politecn Super, Dept Informat Technol, Campus Monteprincipe, Madrid 28668, Spain

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

来源：

JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS | 2018年 / 154卷

关键词：

Metabolomics; Annotation; Knowledge representation; Mass spectrometry; Databases; UNTARGETED METABOLOMICS; RETENTION TIME; IDENTIFICATION; PREDICTION; LIPIDOMICS; REPOSITORY; DATABASES; LIPIDS;

D O I：

10.1016/j.jpba.2018.02.046

中图分类号：

O65 [分析化学];

学科分类号：

070302 ; 081704 ;

摘要：

CEU Mass Mediator (CMM) is an on-line tool for aiding researchers when performing metabolite annotation. Its database is comprised of 279,318 real compounds integrated from several metabolomic databases including Human Metabolome Database (HMDB), KEGG and LipidMaps and 672,042 simulated compounds from MINE. In addition, CMM scores the annotations which matched the query parameters using 122 rules based on expert knowledge. This knowledge, obtained from the Centre for Metabolomics and Bioanalysis (CEMBIO) and from a literature review, enables CMM expert system to automatically extract evidence to support or refute the annotations by checking relationships among them. CMM is the first metabolite annotation tool that uses a knowledge-driven approach to provide support to the researcher. This allows to focus on the most plausible annotations, thus saving time and minimizing mistakes. (C) 2018 Elsevier B.V. All rights reserved.

引用

页码：138 / 149

页数：12

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