Nature Communications (Dec 2019)

The METLIN small molecule dataset for machine learning-based retention time prediction

  • Xavier Domingo-Almenara,
  • Carlos Guijas,
  • Elizabeth Billings,
  • J. Rafael Montenegro-Burke,
  • Winnie Uritboonthai,
  • Aries E. Aisporna,
  • Emily Chen,
  • H. Paul Benton,
  • Gary Siuzdak

DOI
https://doi.org/10.1038/s41467-019-13680-7
Journal volume & issue
Vol. 10, no. 1
pp. 1 – 9

Abstract

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The use of machine learning for identifying small molecules through their retention time’s predictions has been challenging so far. Here the authors combine a large database of liquid chromatography retention time with a deep learning approach to enable accurate metabolites’s identification.