Dataset: "Probabilistic Framework for Integration of Mass Spectrum and Retention Time Information in Small Molecule Identification"

<p>The SQLite database contains the pre-computed tandem mass spectra (MS2) and retention order scores used for the experiments in the publication: &quot;<a href="https://doi.org/10.1093/bioinformatics/btaa998">Probabilistic Framework for Integration of Mass Spectrum and Retention Time Information in Small Molecule Identification</a>&quot; by Bach et al. (2020).</p> <p>A detailed description of the database structure is given in the &#39;README.md&#39; and can also be found in the <a href="https://github.com/aalto-ics-kepaco/msms_rt_score_integration/tree/master/data">code-repository associated with the publication</a>. The database layout is illustrated in the &#39;db_layout.png&#39; file.</p> <p>The SQLite file &#39;ms_and_rt_score_DB_bach_etal_2020.db.gz&#39; is compressed using <a href="https://en.wikipedia.org/wiki/Gzip">gzip</a>.</p>