A European proposal for quality control and quality assurance of tandem mass spectral libraries

Herbert Oberacher*, Michael Sasse, Jean Philippe Antignac, Yann Guitton, Laurent Debrauwer, Emilien L. Jamin, Tobias Schulze, Martin Krauss, Adrian Covaci, Noelia Caballero-Casero, Kathleen Rousseau, Annelaure Damont, François Fenaille, Marja Lamoree, Emma L. Schymanski

*Corresponding author for this work

Research output: Contribution to JournalArticleAcademicpeer-review

Abstract

Background: High resolution mass spectrometry (HRMS) is being used increasingly in the context of suspect and non-targeted screening for the identification of bioorganic molecules. There is correspondingly increasing awareness that higher confidence identification will require a systematic, group effort to increase the fraction of compounds with tandem mass spectra available in central, publicly available resources. While typical suspect screening efforts will only result in tentative annotations with a moderate level of confidence, library spectral matches will yield higher confidence or even full confirmation of the identity if the reference standards are available. Results: This article first explores representative percent coverage of measured tandem mass spectra in selected major environmental suspect databases of interest in the context of human biomonitoring, demonstrating the current extensive gap between the number of potential substances of interest (up to hundreds of thousands) and measured spectra (0.57–3.6% of the total chemicals have spectral information available). Furthermore, certain datasets are benchmarked, based on previous efforts, to show the extent to which acquired experimental data were comparable between laboratories, even with HRMS instruments based on different technologies (i.e., quadrupole–quadrupole-time of flight versus ion trap/quadrupole-Orbitrap). Instruments and settings that are less comparable are also revealed, primarily linear ion trap instruments, which show distinctly lower comparability. Conclusions: Based on these efforts, harmonization guidelines for the acquisition and processing of tandem mass spectrometry data are proposed to enable European (and ideally worldwide) laboratories to contribute to common resources, without requiring extensive changes to their current in house methods.

Original languageEnglish
Article number43
Pages (from-to)1-19
Number of pages19
JournalEnvironmental Sciences Europe
Volume32
Issue number1
Early online date13 Mar 2020
DOIs
Publication statusE-pub ahead of print - 13 Mar 2020

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Keywords

  • Compound identification
  • Environmental science
  • Exposomics
  • HRMS
  • Human biomonitoring
  • Liquid chromatography mass spectrometry
  • Non-targeted analysis
  • Quality assurance
  • Quality control
  • Tandem mass spectral library

Cite this

Oberacher, H., Sasse, M., Antignac, J. P., Guitton, Y., Debrauwer, L., Jamin, E. L., ... Schymanski, E. L. (2020). A European proposal for quality control and quality assurance of tandem mass spectral libraries. Environmental Sciences Europe, 32(1), 1-19. [43]. https://doi.org/10.1186/s12302-020-00314-9