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

^*Korrespondierende/r Autor/-in für diese Arbeit

Institut für Chemie und Metabolomics

55 Zitate (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.

Originalsprache	Englisch
Zeitschrift	Metabolomics
Jahrgang	3
Ausgabenummer	3
Seiten (von - bis)	223-229
Seitenumfang	7
ISSN	1573-3882
DOIs	https://doi.org/10.1007/s11306-006-0040-4
Publikationsstatus	Veröffentlicht - 09.2007

Fördermittel

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).

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SDG 3 – Gesundheit und Wohlergehen

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Forschungsschwerpunkt: Infektion und Entzündung - Zentrum für Infektions- und Entzündungsforschung Lübeck (ZIEL)

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10.1007/s11306-006-0040-4

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title = "Proposed reporting requirements for the description of NMR-based metabolomics experiments",

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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note = "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.",

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AU - Rubtsov, Denis V.

AU - Jenkins, Helen

AU - Ludwig, Christian

AU - Easton, John

AU - Viant, Mark R.

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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N2 - 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.

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

Abstract

Fördermittel

UN SDGs

Strategische Forschungsbereiche und Zentren

Dokumente

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