METHOD AND SYSTEM FOR IDENTIFICATION OF METABOLITES
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Jul 5, 2017
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Jul 5, 2016
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Abstract
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 compound from various spectral artifacts in ultra-high resolution Fourier transform mass spectra are separated. A set of possible isotope-resolved molecular formula (IMF) are created by iteratively searching the molecular fragment caches and combining with additional isotopes and then statistically filtering the results based on NAP and mass-to-charge (m/2) matching probabilities. An unknown compound is identified and its corresponding elemental molecular formula (EMF) from statistically-significant caches of isotopologues with compatible IMFs.
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Patent Owner | Address | |
---|---|---|
UNIVERSITY OF KENTUCKY RESEARCH FOUNDATION | A148 ASTECC BUILDING LEXINGTON KY 40506-0286 |
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Inventor(s)
Inventor Name | Address | # of filed Patents | Total Citations |
---|---|---|---|
Carreer, William J | Lexington, US | 1 | 2 |
Flight, Robert M | Lexington, US | 1 | 2 |
Mitchell, Joshua | Lexington, US | 1 | 2 |
Moseley, Hunter NB | Lexington, US | 1 | 2 |
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