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
The conceptual leap of SIRIUS structure annotation
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- Franziska Hufsky
The easy way to comprehensive structure elucidation
SIRIUS is the comprehensive software solution for the high-throughput identification of small molecules from fragmentation mass spectrometry data. SIRIUS provides a comprehensive set of features spanning every step from feature detection to detailed result validation. It is designed to not only accurately characterize known compounds but also to confidently identify “unknown unknowns” in complex biological samples.
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