MESSAR: Automated recommendation of metabolite substructures from tandem mass spectra

This data set is provided by Janssen Pharmaceutica. It consists of known standard pharmaceutical compounds for which high quality Q-Exactive MS/MS data is provided. The data set contain drugs ranging from antifungal and antipsychotic agents to inhibitors of the hepatitis C virus and a compound that slows down progression of Alzheimer's disease.

Publication year:2017

Accessibility:open

Publisher:Zenodo

License:CC-BY-SA-4.0

Format:raw, mgf

Keywords: Computer. Automation, Pharmacology. Therapy