Proposed reporting requirements for the description of NMR-based metabolomics experiments

Denis V. Rubtsov; Helen Jenkins; Christian Ludwig; John Easton; Mark R. Viant; Ulrich Günther; Julian L. Griffin; Nigel Hardy

doi:10.1007/s11306-006-0040-4

Proposed reporting requirements for the description of NMR-based metabolomics experiments

Denis V. Rubtsov^*, Helen Jenkins, Christian Ludwig, John Easton, Mark R. Viant, Ulrich Günther, Julian L. Griffin, Nigel Hardy

^*Corresponding author for this work

Institute of Chemistry and Metabolomics

43 Citations (Scopus)

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.

Original language	English
Journal	Metabolomics
Volume	3
Issue number	3
Pages (from-to)	223-229
Number of pages	7
ISSN	1573-3882
DOIs	https://doi.org/10.1007/s11306-006-0040-4
Publication status	Published - 09.2007

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Academic Focus: Center for Infection and Inflammation Research (ZIEL)

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10.1007/s11306-006-0040-4

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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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AU - Günther, Ulrich

AU - Griffin, Julian L.

AU - Hardy, Nigel

N1 - Funding Information: This project was partially funded by BBSRC Grant BB/ B500107/1 and the BBSRC funded UK Centre for Plant and Microbial Metabolomics (Grant MET20483). Mark R. Viant thanks the Natural Environment Research Council, UK, for an Advanced Fellowship in Meta-bolomics (NER/J/S/2002/00618). John M. Easton thanks the EPSRC for a PhD studentship (supervised by Dr. Theodoros Arvanitis). Copyright: Copyright 2008 Elsevier B.V., All rights reserved.

PY - 2007/9

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Proposed reporting requirements for the description of NMR-based metabolomics experiments

Abstract

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UN SDGs

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