Projekteja vuodessa
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 setupAveraged max-marginals for the LC-MS²Struct over all SSVM modelsTop-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_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.
Version history:
Version 1: Experimental results for "Method comparison" and "Molecule classification analysis" where performed with 2D fingerprints (preprint v1)Version 2 <em>(this version)</em>: Experimental results for "Method comparison" and "Molecule classification analysis" where performed with 3D fingerprints
The following files are included in the archive:
Raw max-marginal predictions using LC-MS²Struct for all LC-MS² experiments of the ALLDATA setupAveraged max-marginals for the LC-MS²Struct over all SSVM modelsTop-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_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.
Version history:
Version 1: Experimental results for "Method comparison" and "Molecule classification analysis" where performed with 2D fingerprints (preprint v1)Version 2 <em>(this version)</em>: Experimental results for "Method comparison" and "Molecule classification analysis" where performed with 3D fingerprints
Koska saatavilla | 2022 |
---|---|
Julkaisija | Zenodo |
Dataset Licences
- CC-BY-4.0
-
MAGITICS: Koneoppimismenetelmät antibioottiresistenssin digitaalisessa diagnoosissa
Rousu, J., Bach, E., Huusari, R. & Szedmak, S.
01/01/2020 → 31/12/2023
Projekti: Academy of Finland: Other research funding
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Koneoppimismenetelmät laskennallisessa metabolomiikassa
Rousu, J., Sabzevari, M., Brouard, C., Huusari, R. & Bach, E.
01/09/2017 → 31/08/2021
Projekti: Academy of Finland: Other research funding