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Dona AC, Kyriakides M, Scott F, et al. A guide to the identification of metabolites in NMR-based metabonomics/metabolomics experiments. Comput Struct Biotechnol J. 2016;14:135-53doi: 10.1016/j.csbj.2016.02.005.
Dona, A. C., Kyriakides, M., Scott, F., Shephard, E. A., Varshavi, D., Veselkov, K., & Everett, J. R. (2016). A guide to the identification of metabolites in NMR-based metabonomics/metabolomics experiments. Computational and structural biotechnology journal, 14135-53. https://doi.org/10.1016/j.csbj.2016.02.005
Dona, Anthony C, et al. "A guide to the identification of metabolites in NMR-based metabonomics/metabolomics experiments." Computational and structural biotechnology journal vol. 14 (2016): 135-53. doi: https://doi.org/10.1016/j.csbj.2016.02.005
Dona AC, Kyriakides M, Scott F, Shephard EA, Varshavi D, Veselkov K, Everett JR. A guide to the identification of metabolites in NMR-based metabonomics/metabolomics experiments. Comput Struct Biotechnol J. 2016 Mar 09;14:135-53. doi: 10.1016/j.csbj.2016.02.005. eCollection 2016. PMID: 27087910; PMCID: PMC4821453.
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Comput Struct Biotechnol J. 2016 Mar 09;14:135-53. doi: 10.1016/j.csbj.2016.02.005. eCollection 2016.

A guide to the identification of metabolites in NMR-based metabonomics/metabolomics experiments.

Computational and structural biotechnology journal

Anthony C Dona, Michael Kyriakides, Flora Scott, Elizabeth A Shephard, Dorsa Varshavi, Kirill Veselkov, Jeremy R Everett

Affiliations

  1. Department of Surgery and Cancer, Faculty of Medicine, Imperial College London, SW7 2AZ, United Kingdom.
  2. Institute of Structural and Molecular Biology, University College London, London WC1E 6BT, United Kingdom.
  3. Medway Metabonomics Research Group, University of Greenwich, Chatham Maritime, Kent ME4 4TB, United Kingdom.

PMID: 27087910 PMCID: PMC4821453 DOI: 10.1016/j.csbj.2016.02.005

Abstract

Metabonomics/metabolomics is an important science for the understanding of biological systems and the prediction of their behaviour, through the profiling of metabolites. Two technologies are routinely used in order to analyse metabolite profiles in biological fluids: nuclear magnetic resonance (NMR) spectroscopy and mass spectrometry (MS), the latter typically with hyphenation to a chromatography system such as liquid chromatography (LC), in a configuration known as LC-MS. With both NMR and MS-based detection technologies, the identification of the metabolites in the biological sample remains a significant obstacle and bottleneck. This article provides guidance on methods for metabolite identification in biological fluids using NMR spectroscopy, and is illustrated with examples from recent studies on mice.

Keywords: Metabolite identification; Metabolomics; Metabonomics; Molecular structure; Nuclear magnetic resonance (NMR) spectroscopy

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