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1. local_pubchem_db local_pubchem_db Public

   Build a local SQLite database from the PubChem compound database

   Python 3

2. rosvm rosvm Public

   Retention Order Support Vector Machine (ROSVM)

   Jupyter Notebook 2 1

3. massbank2db massbank2db Public

   Build a local SQLite Database from Massbank.

   Python 3 1

4. aalto-ics-kepaco/lcms2struct_exp aalto-ics-kepaco/lcms2struct_exp Public

   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. aalto-ics-kepaco/msms_rt_ssvm aalto-ics-kepaco/msms_rt_ssvm Public

   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 6 5

6. aalto-ics-kepaco/msms_rt_score_integration aalto-ics-kepaco/msms_rt_score_integration Public

   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