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

Patent metadata

Field	Value
Publication number	US-9594879-B2
Application number	US-201213656577-A
Country	US
Kind code	B2
Filing date	Oct 19, 2012
Priority date	Oct 21, 2011
Publication date	Mar 14, 2017
Grant date	Mar 14, 2017

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.

First claim

The invention claimed is:

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.

2. The non-transitory computer readable medium of claim 1 , wherein the isotopic anatomy of the molecule is a mass spectrum of the molecule.

3. The non-transitory computer readable medium of claim 1 , wherein the isotopic anatomy of the molecule is the isotopic composition of the molecule.

4. The non-transitory computer readable medium of claim 1 , wherein the prediction of the isotopic anatomy considers presence of interferences.

5. The non-transitory computer readable medium of claim 1 , wherein the prediction of isotopic anatomy considers a fragmentation spectrum.

6. The non-transitory computer readable medium of claim 1 , wherein the prediction is based on the isotopic anatomy of the sample having a known or assumed composition.

7. The non-transitory computer readable medium of claim 1 , wherein generating the prediction includes estimating abundance of one or more of the plurality of isotopic species via one or more algebraic operators that define relationships among the isotopic species.

8. The non-transitory computer readable medium of claim 1 , wherein the generating the prediction includes generating a predicted mass spectrum for the molecule.

9. The non-transitory computer readable medium of claim 1 , wherein the refining the prediction includes refining the abundance of the two other isotopic species relative to each other, wherein the abundance is not expressly measured.

10. The non-transitory computer readable medium of claim 1 , wherein the program instructions further comprise:
recommending one or more of the plurality of isotopic species for observation.

11. The non-transitory computer readable medium of claim 1 , wherein the program instructions further comprise:
identifying a property of the molecule based on the predicted isotopic anatomy of the molecule; and
outputting a recommendation based on the identified property.

12. The non-transitory computer readable medium of claim 8 , wherein the making the observation includes performing a mass scan of one or more of the isotopic species and outputting a measured mass spectrum of the one or more isotopic species.

13. The non-transitory computer readable medium of claim 10 , wherein the recommendation is based on estimated shrinking of a composition space based on observation of the recommended one or more of the plurality of isotopic species.

14. The non-transitory computer readable medium of claim 11 , wherein the identified property is temperature.

15. The non-transitory computer readable medium of claim 12 , wherein the refining the prediction includes calculating a fitness value between the measured mass spectrum and the predicted mass spectrum.

16. The non-transitory computer readable medium of claim 12 , wherein the refining the prediction includes identifying one or more of the plurality of isotopic species affected by the observation.

17. The non-transitory computer readable medium of claim 16 , wherein the species affected by the observation include species not expressly observed by performing the mass scan.

18. The non-transitory computer readable medium of claim 17 , wherein the refining includes estimating abundances of the species not expressly observed, based on one or more algebraic equations that define relationships of the species not expressly observed, with species that are observed.

19. 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;
generating an output indicative of the isotopic anatomy of the molecule; and
outputting a recommendation based on the isotopic anatomy of the molecule, wherein the recommendation relates to likelihood of finding natural gas at a place where a sample of the molecule was obtained.

20. A system for predicting an isotopic anatomy of a molecule, the system comprising:
a mass spectrometer;
a mass storage device hosting a database;
a processor coupled to the mass storage device; and
a memory, wherein the memory includes instructions that, when executed by the processor, cause the processor to:
receive information of a molecule having a plurality of isotopic species;
generate a prediction of the isotopic anatomy of the molecule, wherein the generating the prediction includes retrieving, from a record stored in the database, isotopic composition of a real sample having a known or assumed composition;
identify one or more isotopic species output in response to the prediction;
control at least one aspect of the 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 refine the prediction of the isotopic anatomy of the molecule based on the observation; and
generate an output indicative of the isotopic anatomy of the molecule.

21. The system of claim 20 , wherein the isotopic anatomy of the molecule is a mass spectrum of the molecule.

22. The system of claim 20 , wherein the isotopic anatomy of the molecule is the isotopic composition of the molecule.

23. The system of claim 20 , wherein the instructions that cause the processor to predict the isotopic anatomy include instructions that cause the processor to consider presence of interferences.

24. The system of claim 20 , wherein the prediction of isotopic anatomy considers a fragmentation spectrum.

25. The system of claim 20 , wherein the prediction is based

Assignees

• California Inst Of Techn
• California Instutute Of Tech

Inventors

• Eiler John M

Classifications

• G16C20/20 Primary

  Identification of molecular entities, parts thereof or of chemical compositions · CPC title

• G06F19/703 Primary

  Physics · mapped topic

• H01J49/326

  with magnetic and electrostatic sectors of 90 degrees · CPC title