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1. Build a local SQLite database from the PubChem compound database

   Python 4

2. Retention Order Support Vector Machine (ROSVM)

   Jupyter Notebook 2 1

3. Build a local SQLite Database from Massbank.

   Python 3 1

4. Scripts to run the experiments and analysis for the publication "Joint structural annotation of small molecules using liquid chromatography retention order and tandem mass spectrometry data" by Bac…

   Jupyter Notebook 3 2

5. Implementation of the LC-MS²Struct model published in the manuscript "Joint structural annotation of small molecules using liquid chromatography retention order and tandem mass spectrometry data" b…

   Python 8 5

6. Code, Data and Results of the publication: "Probabilistic Framework for Integration of Tandem-Mass Spectrum and Retention Time Information in Small Molecule Identification" by Bach et al. 2020

   MAXScript 7 2