Result files (ALLDATA): "Joint structural annotation of small molecules using liquid chromatography retention order and tandem mass spectrometry data with LC-MS²Struct"

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.

Version history:

Version 1: Experimental results for "Method comparison" and "Molecule classification analysis" where performed with 2D fingerprints (preprint v1)

Version 2 (this version): Experimental results for "Method comparison" and "Molecule classification analysis" where performed with 3D fingerprints