Russell Greiner

ClassyFire: automated chemical classification with a comprehensive, computable taxonomy

CFM-ID: a web server for annotation, spectrum prediction and metabolite identification from tandem mass spectra

CFM-ID is a web server supporting three tasks associated with the interpretation of tandem mass spectra (MS/MS) for the purpose of automated metabolite identification: annotatio...

Computational Prediction of Electron Ionization Mass Spectra to Assist in GC/MS Compound Identification

We describe a tool, competitive fragmentation modeling for electron ionization (CFM-EI) that, given a chemical structure (e.g., in SMILES or InChI format), computationally predi...

HMDB 5.0: the Human Metabolome Database for 2022

Abstract The Human Metabolome Database or HMDB (https://hmdb.ca) has been providing comprehensive reference information about human metabolites and their associated biological, ...