Method and System for Identification of Metabolites Using Mass Spectra – IR 1994

  • Novel Algorithm to Determine the Isotope-Resolved Molecular Formula for Metabolites

Background

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.

Technology Overview

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.

Website

https://uky.flintbox.com/technologies/2949A760BA224D5B91157AFD81A53D92

Advantages

  • Rapid detection of thousands of isotopologues and isotopomers
  • Time efficiency
  • Provides quality control

Contact Information

Name: Marketing Contact

Email: techinquiries@uky.edu

Phone: (859) 257-2149