System and method for determining the isotopic anatomy of organic and volatile molecules
AssigneeCalifornia Instutute of Technology
InventorJohn M. Eiler
Life of this patent
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Abstract
A computer implemented system and method for determining the isotopic anatomy of molecules. The system receives a user identified molecule that is to be analyzed, makes an initial guess as to the isotopic anatomy of the molecule, and iteratively refines the initial guess based on one or more observations made by the user. When sufficient iterations have been performed, the system outputs information about the isotopic anatomy of the molecule. The information may then be stored, displayed on a monitor, analyzed for making other conclusions, and/or printed.
Claims19
A non-transitory computer readable medium embodying program instructions for execution by a data processing apparatus, the program instructions adapting the data processing apparatus for predicting an isotopic anatomy of a molecule, the program instructions comprising:
- receiving information of a molecule having a plurality of isotopic species;
- generating a prediction of the isotopic anatomy of the molecule;
- invoking a mass spectrometer for making an observation;
- automatically refining the prediction of the isotopic anatomy of the molecule based on the observation;
- and
- generating an output indicative of the isotopic anatomy of the molecule.
Dependencies are inferred from the claim text.