Public Data files for MassFormer

Public data files for experiments in MassFormer. See the Github repository for instructions on how to use this data.

casmi_2016.tgz - Critical Assessment of Small Molecules 2016, used for model evaluation.

mb_na_msms.msp.gz - MassBank of North America export of LC-MS/MS spectra, used for model evaluation.

Note: this dataset does not contain any data from the NIST 2020 mass spectrometry library, which is commercial. Refer to the massformer repository for instructions on how to obtain this data and request pretrained models.