Patent ID: 9594879
Date: 2017-03-14
CPC Classifications: G16C

Claim:
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.