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

DV Rubtsov; H Jenkins; Christian Ludwig; John Easton; Mark Viant; Ulrich Gunther; JL Griffin; N Hardy

doi:10.1007/s11306-006-0040-4

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

DV Rubtsov, H Jenkins, Christian Ludwig, John Easton, Mark Viant, Ulrich Gunther, JL Griffin, N Hardy

Research output: Contribution to journal › Article › peer-review

46 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 ail 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 H-1 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
Pages (from-to)	223-229
Number of pages	7
Journal	Metabolomics
Volume	3
Issue number	3
Early online date	1 Sept 2007
DOIs	https://doi.org/10.1007/s11306-006-0040-4
Publication status	Published - 19 Sept 2007

Keywords

reporting requirements
data model
NMR
metabolomics
standardisation

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10.1007/s11306-006-0040-4

Fellowship: Dr M.R. Viant: Development of a Predictive Biomarker Model for the Marine and Estuarine Environments using state-of-the-art NMR-based Metabonomics and Bioinformatic Techniques
Viant, M. (Principal Investigator)
Natural Environment Research Council
1/11/03 → 6/01/09
Project: Research Councils

Cite this

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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 ail 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 H-1 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 - Ludwig, Christian

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AU - Viant, Mark

AU - Gunther, Ulrich

AU - Griffin, JL

AU - Hardy, N

PY - 2007/9/19

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

Abstract

Keywords

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Projects

Fellowship: Dr M.R. Viant: Development of a Predictive Biomarker Model for the Marine and Estuarine Environments using state-of-the-art NMR-based Metabonomics and Bioinformatic Techniques

Cite this