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

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.