Published June 22, 2021 | Version v1.2.0
Dataset Open

HERMES: a molecular formula-oriented method to target the metabolome - Dataset

Authors/Creators

  • 1. Universitat Rovira i Virgili and IISPV
  • 2. Universitat Rovira i Virgili, IISPV and CIBERDEM
  • 3. KWR Water Research Institute
  • 4. Washington University, St. Louis
  • 5. European Molecular Biology Laboratory

Description

This dataset contains all raw LC-MS1 and LC-MS2 data from river surface water, Escherichia coli, and human plasma used in the paper HERMES: a molecular formula-oriented method to target the metabolome, as well as the RMarkdown vignettes generating the results and base figures.

Please refer to the README file for more information about the data organization and script reproducibility.

A collection of ready-to-use molecular formula databases can be found in this Zenodo dataset.

Files

HermesResults.zip

Files (5.7 GB)

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md5:7b20aee54770e909897a9ab9e763a1b6
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Additional details

Related works

Is compiled by
Software: https://github.com/RogerGinBer/RHermes (URL)