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Method And System For Identification Of Metabolites Using Mass Spectra, Hunter N. B. Moseley, William J. Carreer, Joshua Mitchell, Robert M. Flight
Method And System For Identification Of Metabolites Using Mass Spectra, Hunter N. B. Moseley, William J. Carreer, Joshua Mitchell, Robert M. Flight
Molecular and Cellular Biochemistry Faculty Patents
A method and system is provided for mass spectrometry for identification of a specific elemental formula for an unknown compound which includes but is not limited to a metabolite. The method includes calculating a natural abundance probability (NAP) of a given isotopologue for isotopes of non-labelling elements of an unknown compound. Molecular fragments for a subset of isotopes identified using the NAP are created and sorted into a requisite cache data structure to be subsequently searched. Peaks from raw spectrum data from mass spectrometry for an unknown compound. Sample-specific peaks of the unknown com- pound from various spectral artifacts in …