Already over 30 years ago, Curry and Rumelhart introduced one of the first machine learning approaches to predict the presence or absence of key chemical substructures from tandem mass spectra. There are noteworthy conceptual similarities between their approach and SIRIUS structure annotation (CSI:FIngerID).
What they did not see was that a large number of weakly accurate predictions can still allow molecules to be unambiguously identified – a crucial conceptual leap that makes CSIFingerID the state-of-the-art method currently available for identifying small molecules from their MS/MS spectra.
M. A. Skinnider. Nat Rev Chem (2024) doi: 10.1038/s41570-023-00570-2
