Proposed reporting requirements for the description of NMR-based metabolomics experiments |
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| Authors: | Denis V. Rubtsov Helen Jenkins Christian Ludwig John Easton Mark R. Viant Ulrich Günther Julian L. Griffin Nigel Hardy |
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| Affiliation: | (1) Department of Biochemistry, University of Cambridge, The Hopkins Building, Building O, Downing Site, Cambridge, CB2 1QW, UK;(2) Department of Computer Science, University of Wales, Aberystwyth, Ceredigion, SY23 3DB, Wales, UK;(3) The Henry Wellcome Building for Biomolecular NMR Spectroscopy, University of Birmingham, Birmingham, B15 2TT, UK;(4) School of Engineering, University of Birmingham, Birmingham, B15 2TT, UK;(5) School of Biosciences, University of Birmingham, Birmingham, B15 2TT, UK |
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| Abstract: | The amount of data generated by NMR-based metabolomic experiments is increasing rapidly. Furthermore, diverse techniques increase the need for informative and comprehensive meta-data. These factors present a challenge in the dissemination, interpretation, reviewing and comparison of experimental results using this technology. Thus, there is a strong case for unification and standardisation of the data representation for both academia and industry. Here, a systems analysis of an NMR-based metabolomics experiment is presented in order to reveal the reporting requirements. An in-depth analysis of the NMR component of a metabolomics experiment has been produced, and a first round of data standard development completed. This has focussed on both one- and two-dimensional 1H NMR experiments, but is also applicable to higher dimensions and other nuclei. We also report the modelling of this schema using Unified Modelling Language (UML), and have extended this to a proof-of-concept implementation of the standard as an XML schema. |
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