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

The SQLite database contains the pre-computed tandem mass spectra (MS2) and retention order scores used for the experiments in the publication: "Probabilistic Framework for Integration of Mass Spectrum and Retention Time Information in Small Molecule Identification" by Bach et al. (2020).

A detailed description of the database structure is given in the 'README.md' and can also be found in the code-repository associated with the publication. The database layout is illustrated in the 'db_layout.png' file.

The SQLite file 'ms_and_rt_score_DB_bach_etal_2020.db.gz' is compressed using gzip.