MIST offers two database retrieval methods: fingerprint retrieval and contrastive retrieval. Fingerprint retrieval uses the raw predicted fingerprints to rank all isomers within the PubChem database (version April 2022) that correspond to the chemical formula of the precursor compound, as derived by SIRIUS. This ranking is determined by calculating the cosine distance between the predicted spectral fingerprint and the candidate chemical fingerprints, with the compound having the lowest rank being selected.