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

  • Eric Bach (Creator)

Dataset

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 ONLYSTEREO setupAveraged max-marginals for the LC-MS²Struct over all SSVM modelsRanks 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_expdownload the archive in this repositoryunpack the archive in the git-repository root directoryfollow the instructions given in the README.md of the git-repository to reproduce the figures, etc.
Date made available10 Feb 2022
PublisherZenodo

Dataset Licences

  • CC-BY-4.0

  • MAGITICS: Machine Learning for Antimicrobial Resistance

    Rousu, J. (Principal investigator), Oksanen, M. (Project Member), Xiang, W. (Project Member), Bach, E. (Project Member), Szedmak, S. (Project Member) & Huusari, R. (Project Member)

    01/01/2020 → 31/12/2023

    Project: EU H2020 Framework program

  • Machine Learning for Computational Metabolomics

    Rousu, J. (Principal investigator), Bach, E. (Project Member), Brouard, C. (Project Member), Oksanen, M. (Project Member), Sabzevari, M. (Project Member) & Huusari, R. (Project Member)

    01/09/2017 → 31/08/2021

    Project: Academy of Finland: Other research funding

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