Proposed Reporting Requirements for the Description of NMR-Based Metabolomics Experiments

Authors Organisations
Type Article
Original languageEnglish
Pages (from-to)223-229
Number of pages7
JournalMetabolomics
Volume3
Issue number3
DOI
Publication statusPublished - 01 Sep 2007
Links
Permanent link
Show download statistics
View graph of relations
Citation formats

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.

Keywords

  • metabolomics, NMR, standardisation, reporting requirements, data model