PREDICTING CHEMICAL STRUCTURE AND PROPERTIES BASED ON MASS SPECTRA

Abstract: methods for identifying a chemical structure of a compound based on mass spectrometry (ms) data using one or more computing devices are disclosed. the methods include receiving mass spectrometry (ms) data that includes a plurality of mass-to-charge values associated with fragments obtained from mass spectrometry performed on the compound, inputting the plurality of mass-to-charge values into a tokenizer trained to generate a plurality of tokens based on the plurality of mass-to-charge values, and determining one or more chemical structures of the compound based at least in part on the plurality of tokens.

Inventor(s): David Wendell HEALEY, Thomas Charles BUTLER, Joseph Douglas DAVISON, Nicholas Rex BOYCE, Brian Hamilton BARGH, Gennady VORONOV

CPC Classification: G01N30/7266 (INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES (measuring or testing processes other than immunoassay, involving enzymes or microorganisms , ))

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