- Novel Algorithm to Determine the Isotope-Resolved Molecular Formula for Metabolites
The metabolite identification, quantitative analysis and interpretation, within the context of relevant metabolic networks, represent key barriers to the use of this avalanche of information-rich phenotypic data. Moreover, more than 50% of detected metabolites remain unidentified in ultra-high-resolution mass spectra. Therefore, this invention provides a novel algorithm that determines the isotope-resolved molecular formula for metabolites detected via sets of related isotopologues from mass spectra of samples that have been labeled with specific stable isotopes like 13C, 15N and 2H from a given labeling source and/or from natural abundance.
Developed at the University of Kentucky, the algorithm detects metabolites at a desired statistical confidence and determines their specific elemental molecular formula (EMF) using detected sets (i.e. cliques) of related isotopologue peaks with compatible isotope-resolved molecular formulae (IMFs). The methodology works on both mass spectra derived from non-SIRM experiments, but especially on mass spectra from SIRM experiments that contain metabolites labeled with specific stable isotopes like 13C, 15N and 2H from a given labeling source and/or from natural abundance. This approach has none of the limitations of current methods that can only detect known metabolites in a database.
- Rapid detection of thousands of isotopologues and isotopomers
- Time efficiency
- Provides quality control
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