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Published February 10, 2022 | Version v1
Dataset Open

Result files (ALLDATA): "Joint structural annotation of small molecules using liquid chromatography retention order and tandem mass spectrometry data"

Authors/Creators

  • 1. Aalto University

Description

Result files associated with the publication: "Joint structural annotation of small molecules using liquid chromatography retention order and tandem mass spectrometry data" by Bach et al.

The following files are included in the archive:

  • Raw max-marginal predictions using LC-MS²Struct for all LC-MS² experiments of the ALLDATA setup
  • Averaged max-marginals for the LC-MS²Struct over all SSVM models
  • Top-k accuracies for the comparison methods (MS²+RT, ...)
  • Ranks for the ground-truth structures predicted by Only MS² and LC-MS²Struct (molecule class analysis)

Instructions:

  • clone the repository containing the experimental scripts and analysis notebooks: https://github.com/aalto-ics-kepaco/lcms2struct_exp
  • download the archive in this repository
  • unpack the archive in the git-repository root directory
  • follow the instructions given in the README.md of the git-repository to reproduce the figures, etc.

Files

Files (43.6 GB)

Name Size
md5:ed35ac62a300c6bfc9390cca54847609
43.6 GB Download

Additional details

Funding

Research Council of Finland
Machine Learning for Computational Metabolomics 310107
Research Council of Finland
Machine learning for digItal diagnostics of antimicrobial resistance 334790