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

Gil de la Fuente, A., Armitage, E. G. , Otero, A., Barbas, C. and Godzien, J. (2017) Differentiating signals to make biological sense – a guide through databases for MS-based non-targeted metabolomics. Electrophoresis, 38(18), pp. 2242-2256. (doi: 10.1002/elps.201700070) (PMID:28426136)

Abstract

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 on-line 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 ID assignment, structural assignment and interpretation of results.

• Item Type: Articles
• Keywords: Database, mediator, metabolite identification, metabolomics, structural elucidation.
• Status: Published
• Refereed: Yes
• Glasgow Author(s) Enlighten ID: Armitage, Dr Emily Grace
• Authors: Gil de la Fuente, A., Armitage, E. G., Otero, A., Barbas, C., and Godzien, J.
• College/School: College of Medical Veterinary and Life Sciences > School of Infection & Immunity
• Journal Name: Electrophoresis
• Publisher: Wiley
• ISSN: 0173-0835
• ISSN (Online): 1522-2683
• Published Online: 20 April 2017
• Copyright Holders: Copyright © 2017 Wiley-VCH Verlag GmbH and Co.
• First Published: First published in Electrophoresis 38(18):2242-2256
• Publisher Policy: Reproduced in accordance with the publisher copyright policy