Nature Communications (Mar 2023)

MS2Query: reliable and scalable MS2 mass spectra-based analogue search

  • Niek F. de Jonge,
  • Joris J. R. Louwen,
  • Elena Chekmeneva,
  • Stephane Camuzeaux,
  • Femke J. Vermeir,
  • Robert S. Jansen,
  • Florian Huber,
  • Justin J. J. van der Hooft

DOI
https://doi.org/10.1038/s41467-023-37446-4
Journal volume & issue
Vol. 14, no. 1
pp. 1 – 12

Abstract

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The authors develop a machine learning approach to find structurally related chemicals in mass spectral libraries. Their method boosts the annotation rate and aids in assessing novelty in metabolomics datasets.