The Critical Assessment of Small Molecule Identification (CASMI) 2022 challenge was an international competition aimed at evaluating and improving the methods used for identifying small molecules from MS data (). While only the raw data and the ground truth compound information is available from the official CASMI 2022 website, we retrieved a Pandas 10 dataframe with annotated spectra from Young et al. [9], who matched compound annotations to the corresponding MS/MS spectra. Next, as MIST has currently only been trained on protonated, singly charged spectra, we filtered the CASMI 2022 data for spectra with adduct "[M+H]+", resulting in a dataset of 170 spectra.