Toward global metabolomics snalysis with Hydrophilic Interaction Liquid Chromatography–Mass Spectrometry: improved metabolite identification by retention time prediction

Creek, D.J., Jankevics, A., Breitling, R. , Watson, D.G., Barrett, M.P. and Burgess, K.E.V. (2011) Toward global metabolomics snalysis with Hydrophilic Interaction Liquid Chromatography–Mass Spectrometry: improved metabolite identification by retention time prediction. Analytical Chemistry, 83(22), pp. 8703-8710. (doi:10.1021/ac2021823)

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Publisher's URL: http://dx.doi.org/10.1021/ac2021823

Abstract

Metabolomics is an emerging field of postgenomic biology concerned with comprehensive analysis of small molecules in biological systems. However, difficulties associated with the identification of detected metabolites currently limit its application. Here we demonstrate that a retention time prediction model can improve metabolite identification on a hydrophilic interaction chromatography (HILIC)-high-resolution mass spectrometry metabolomics platform. A quantitative structure retention relationship (QSRR) model, incorporating six physicochemical variables in a multiple-linear regression based on 120 authentic standard metabolites, shows good predictive ability for retention times of a range of metabolites (cross-validated R(2) = 0.82 and mean squared error = 0.14). The predicted retention times improved metabolite identification by removing 40% of the false identifications that occurred with identification by accurate mass alone. The importance of this procedure was demonstrated by putative identification of 690 metabolites in extracts of the protozoan parasite Trypanosoma brucei, thus allowing identified metabolites to be mapped onto an organism-wide metabolic network, providing opportunities for future studies of cellular metabolism from a global systems biology perspective

Item Type:Articles
Status:Published
Refereed:Yes
Glasgow Author(s) Enlighten ID:Burgess, Dr Karl and Barrett, Professor Michael and Breitling, Professor Rainer and Creek, Dr Darren
Authors: Creek, D.J., Jankevics, A., Breitling, R., Watson, D.G., Barrett, M.P., and Burgess, K.E.V.
College/School:College of Medical Veterinary and Life Sciences > Institute of Infection Immunity and Inflammation
College of Medical Veterinary and Life Sciences > Institute of Molecular Cell and Systems Biology
Journal Name:Analytical Chemistry
Journal Abbr.:Anal. chem.
ISSN:0003-2700
ISSN (Online):1520-6882
Published Online:19 September 2011

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