Published February 10, 2022
| Version v1
Dataset
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Result files (ONLYSTEREO): "Joint structural annotation of small molecules using liquid chromatography retention order and tandem mass spectrometry data"
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 setup
- Averaged max-marginals for the LC-MS²Struct over all SSVM models
- 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
(20.1 GB)
Name | Size | Download all |
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md5:e9868e081c7b04c344097b7bd2ae1fa6
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20.1 GB | Download |
Additional details
Funding
- Machine Learning for Computational Metabolomics 310107
- Academy of Finland
- Machine learning for digItal diagnostics of antimicrobial resistance 334790
- Academy of Finland