System and method for determining the isotopic anatomy of organic and volatile molecules

摘要

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.

主权项

1. A non-transitory computer readable medium containing computer instructions stored therein for causing a computer processor to predict an isotopic anatomy of a molecule by:
receiving information of a molecule having a plurality of isotopic species; generating a prediction of the isotopic anatomy of the molecule, wherein the generating the prediction includes retrieving, from a record stored in a database, isotopic composition of a real sample having a known or assumed composition; identifying one or more isotopic species output in response to the prediction; controlling at least one aspect of a mass spectrometer for making an observation of the identified isotopic species, wherein the observation includes computing a ratio of abundance of a first one of the identified isotopic species against abundance of a second one of the identified isotopic species; 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.