, Volume 10, Issue 6, pp 1047–1049 | Cite as

Proposed quantitative and alphanumeric metabolite identification metrics

  • Lloyd W. Sumner
  • Zhentian Lei
  • Basil J. Nikolau
  • Kazuki Saito
  • Ute Roessner
  • Robert Trengove
Letter to the Editor

To the Editor,

In June, 2014 the Metabolomics Identification Task Group published an article entitled “Metabolite identification: are you sure? And how do your peers gauge your confidence?”(Creek et al. 2014). This article invited additional feedback and we would like to respond publically with a few more details regarding accurate reporting of metabolite identifications.

The community consensus is that the leading challenge of metabolomics is the chemically accurate identification of large numbers of metabolites observed in various nontargeted profiling techniques. Metabolite identification is critically important because it provides the fundamental biological and biochemical context to the metabolomics data. However, accurate structure identification requires significant effort which increases dramatically with the increased scale of nontargeted metabolomics and typically involves hundreds or thousands of metabolites per analysis.

The metabolomics community has been discussing the...


Metabolite Identification Identification Score Spectral Match Spectral Similarity Identification Metrics 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.


  1. Creek, D. J., Dunn, W. B., Fiehn, O., Griffin, J. L., Hall, R. D., Lei, Z., et al. (2014). Metabolite identification: are you sure? And how do your peers gauge your confidence? Metabolomics, 10, 350–353.CrossRefGoogle Scholar
  2. Sumner, L. W., Amberg, A., Barrett, D., Beale, M. H., Beger, R., Daykin, C. A., et al. (2007). Proposed minimum reporting standards for chemical analysis. Metabolomics, 3, 211–221.CrossRefPubMedPubMedCentralGoogle Scholar

Copyright information

© Springer Science+Business Media New York 2014

Authors and Affiliations

  • Lloyd W. Sumner
    • 1
  • Zhentian Lei
    • 1
  • Basil J. Nikolau
    • 2
    • 3
    • 4
  • Kazuki Saito
    • 5
    • 6
  • Ute Roessner
    • 7
  • Robert Trengove
    • 8
    • 9
  1. 1.Plant Biology DivisionThe Samuel Roberts Noble FoundationArdmoreUSA
  2. 2.Department of Biochemistry, Biophysics and Molecular BiologyIowa State UniversityAmesUSA
  3. 3.Ames LaboratoryU.S. Department of EnergyAmesUSA
  4. 4.Center for Metabolic BiologyIowa State UniversityAmesUSA
  5. 5.RIKEN Center for Sustainable Resource ScienceYokohamaJapan
  6. 6.Graduate School of Pharmaceutical SciencesChiba UniversityChibaJapan
  7. 7.School of BotanyUniversity of MelbourneParkvilleAustralia
  8. 8.Separation Science & Metabolomics LaboratoryMurdoch UniversityPerthAustralia
  9. 9.Metabolomics AustraliaMurdoch UniversityPerthAustralia

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