Knowledge-based metabolite annotation tool: CEU Mass Mediator.

Abstract:

: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.

journal_name

J Pharm Biomed Anal

authors

Gil de la Fuente A,Godzien J,Fernández López M,Rupérez FJ,Barbas C,Otero A

doi

10.1016/j.jpba.2018.02.046

subject

Has Abstract

pub_date

2018-05-30 00:00:00

pages

138-149

eissn

0731-7085

issn

1873-264X

pii

S0731-7085(17)32655-9

journal_volume

154

pub_type

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