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

Dataset

Description

Dataset used for evaulation and method development.

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.
Date made available1 Apr 2020
Date of data production1 Aug 2019 - 1 Aug 2020

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