Despite the increasing importance of non-targeted metabolomics to answer various life
science questions, extracting biochemically relevant information from metabolomics spectral
data is still an incompletely solved problem. Most computational tools to identify tandem
mass spectra focus on a limited set of molecules of interest. However, such tools are
typically constrained by the availability of reference spectra or molecular databases, limiting
their applicability of generating structural hypotheses for unknown metabolites. In contrast …

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.