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

<p>Result files associated with the publication: &quot;<strong>Joint structural annotation of small molecules using liquid chromatography retention order and tandem mass spectrometry data</strong>&quot; by Bach et al.</p> <p>The following files are included in the archive:</p> <ul> <li>Raw max-marginal predictions using LC-MS&sup2;Struct for all LC-MS&sup2; experiments of the ALLDATA setup</li> <li>Averaged max-marginals for the LC-MS&sup2;Struct over all SSVM models</li> <li>Top-k accuracies for the comparison methods (MS&sup2;+RT, ...)</li> <li>Ranks for the ground-truth structures predicted by Only MS&sup2; and LC-MS&sup2;Struct (molecule class analysis)</li> </ul> <p>Instructions:</p> <ul> <li>clone the repository containing the experimental scripts and analysis notebooks: <a href="https://github.com/aalto-ics-kepaco/lcms2struct_exp">https://github.com/aalto-ics-kepaco/lcms2struct_exp</a></li> <li>download the archive in this repository</li> <li>unpack the archive in the git-repository root directory</li> <li>follow the instructions given in the <a href="https://github.com/aalto-ics-kepaco/lcms2struct_exp/blob/main/README.md">README.md</a> of the git-repository to reproduce the figures, etc.</li> </ul> <p>Version history:</p> <ul> <li><strong>Version 1</strong>: Experimental results for &quot;Method comparison&quot; and &quot;Molecule classification analysis&quot; where performed with <strong>2D fingerprints</strong> (<a href="https://www.biorxiv.org/content/10.1101/2022.02.11.480137v1">preprint v1</a>)</li> <li><strong>Version 2</strong> <em>(this version)</em>: Experimental results for &quot;Method comparison&quot; and &quot;Molecule classification analysis&quot; where performed with <strong>3D fingerprints</strong></li> </ul>