Techniques for mass analyzing a complex sample based on nominal mass and mass defect information

Patent metadata

Field	Value
Publication number	US-10825672-B2
Application number	US-201715819793-A
Country	US
Kind code	B2
Filing date	Nov 21, 2017
Priority date	Nov 21, 2016
Publication date	Nov 3, 2020
Grant date	Nov 3, 2020

Abstract

Techniques and apparatus for analyzing mass spectrometry data are described. In one embodiment, for example, an apparatus may include logic to access a product ion data set generated via mass analyzing a sample comprising a target precursor, access precursor composition information for elements of the target precursor that includes nominal mass and mass defect information, determine nominal mass (NM)-mass defect (MD) relationship information for ion fragments associated with the target precursor based on the precursor composition information, determine one or more fragment upper boundaries and one or more fragment lower boundaries, extract candidate ion fragments from the ion fragments via applying the one or more fragment upper boundaries and the one or more fragment lower boundaries to the NM-MD relationship information, and determine target ion fragments from the plurality of candidate ion fragments based on fragmentation efficiency information associated with the candidate ion fragments. Other embodiments are described and claimed.

First claim

What is claimed is:

1. A computer-implemented method of sample analysis, the method comprising:
accessing at least one product ion data set generated via mass analyzing a sample comprising at least one target precursor;
accessing precursor composition information for a plurality of constituent elements of the at least one target precursor, the precursor composition information comprising nominal mass information and mass defect information for at least a portion of the plurality of constituent elements;
determining nominal mass (NM)-mass defect (MD) relationship information comprising NM versus MD information for a plurality of ion fragments associated with the at least one target precursor, the NM-MD relationship information determined based on the precursor composition information;
determining at least one ion fragment upper boundary of the NM versus MD information for the plurality of ion fragments and at least one ion fragment lower boundary of the NM versus MD information for the plurality of ion fragments, wherein the plurality of ion fragments comprise Y-ions and complimentary B-ions, the at least one ion fragment lower boundary determined based on the plurality of Y-ions and the at least one ion fragment upper boundary determined based on the plurality of B-ions;
extracting a plurality of candidate ion fragments from the plurality of ion fragments via applying the at least one ion fragment upper boundary and the at least one ion fragment lower boundary to the NM versus MD information; and
determining a plurality of target ion fragments from the plurality of candidate ion fragments based on fragmentation efficiency information associated with the plurality of candidate ion fragments.

2. The method of claim 1 , the NM-MD relationship information comprising a graph of nominal mass versus mass defect for the plurality of ion fragments.

3. The method of claim 1 , the at least one ion fragment lower boundary comprising the lower line fit, a first upper boundary, and a first lower boundary a threshold distance from the first regression line fit.

4. The method of claim 3 , the at least one ion fragment upper boundary comprising the upper line fit, a second upper boundary, and a second lower boundary a threshold distance from the first regression line fit.

5. The computer-implemented method of claim 1 , the plurality of candidate ion fragments comprising ion fragments arranged between the at least one ion fragment upper boundary and the at least one ion fragment lower boundary in the NM versus MD information.

6. The computer-implemented method of claim 1 , the ion fragment upper boundary and the ion fragment lower boundary determined based on at least one standard deviation of NM and MD from at least one of the plurality of constituent elements.

7. The method of claim 1 , the at least one ion fragment lower boundary comprising a lower line fit between a Y max ion and a Y 1 ion and the at least one ion fragment upper boundary comprising an upper line fit between a B max ion and a B 1 ion.

8. The method of claim 7 , wherein the Y max ion and the Y 1 ion represent a highest and lowest mass-to-charge ratio product ion, respectively, and the B max ion and the B 1 ion represent a fragment ion having a highest B-ion mass-to-charge ratio and a lowest B-ion mass-to-charge ratio, respectively.

9. An apparatus operative to perform sample analysis, the apparatus comprising:
a processing circuitry; and
logic, coupled to at least one memory, to:
access at least one product ion data set generated via mass analyzing a sample comprising at least one target precursor,
access precursor composition information for a plurality of constituent elements of the at least one target precursor, the precursor composition information comprising nominal mass information and mass defect information for at least a portion of the plurality of constituent elements,
determine nominal mass (NM)-mass defect (MD) relationship information for a plurality of ion fragments associated with the at least one target precursor, the NM-MD relationship determined based on the precursor composition information,
determine at least one ion fragment upper boundary for the plurality of ion fragments and at least one ion fragment lower boundary for the plurality of ion fragments, wherein the plurality of ion fragments comprise Y-ions and complimentary B-ions, the at least one ion fragment lower boundary determined based on the plurality of Y-ions and the at least one ion fragment upper boundary determined based on the plurality of B-ions,
extract a plurality of candidate ion fragments from the plurality of ion fragments via applying the at least one ion fragment upper boundary and the at least one ion fragment lower boundary to the NM-MD relationship information, and
determine a plurality of target ion fragments from the plurality of candidate ion fragments based on fragmentation efficiency information associated with the plurality of candidate ion fragments.

10. The apparatus of claim 9 , the NM-MD relationship information comprising a graph of nominal mass versus mass defect for the plurality of ion fragments.

11. The apparatus of claim 9 , the at least one ion fragment lower boundary comprising comprising the lower line fit, a first upper boundary, and a first lower boundary a threshold distance from the first regression line fit.

12. The apparatus of claim 11 , the at least one ion fragment upper boundary comprising the upper line fit, a second upper boundary, and a second lower boundary a threshold distance from the first regression line fit.

13. The apparatus of claim 9 , the plurality of candidate ion fragments comprising ion fragments arranged between the at least one ion fragment upper boundary and the at least one ion fragment lower boundary in the NM versus MD information.

14. The apparatus of claim 9 , the ion fragment upper boundary and the ion fragment lower boundary determined based on at least one standard deviation of NM and MD from at least one of the plurality of constituent elements.

15. The apparatus of claim 9 , the at least one ion fragment lower boundary comprising a lower line fit between a Y max ion and a Y 1 ion and the at least one ion fragment upper boundary comprising an upper line fit between a B max ion and a B 1 ion.

16. The apparatus of claim 15 , wherein the Y max ion and the Y 1 ion represent a highest and lowest mass-to-charge ratio product ion, respectively, and the B max ion and the B 1 ion represent a fragment ion having a highest B-ion mass-to-charge ratio and a lowest B-ion mass-to-charge ratio, respectively.

17. A computer-readable storage medium, comprising a plurality of instructions that, when executed, enable processing circuitry to:
access at least one product ion data set generated via mass analyzing a sample comprising at least one target precursor;
access precursor composition information for a plurality of constituent elements of the at least one target precursor, the precursor composition information comprising nominal mass information and mass defect information for at least a portion of the plurality of constituent elements;
determine nominal mass (NM)-mass defect (MD) relationship information comprising NM versus MD information for a plurality of ion fragments associated with the at least one target precursor, the NM-MD relationship information determined based on the precursor composition information;
determine at least one ion fragment upper boundary of the NM versus MD information for the plurality of ion fragments and at least one ion fragment lower

Assignees

• Waters Technologies Corp

Inventors

• Geromanos Scott J
• Devlin Curt
• Ciavarini Steven J

Classifications

• G16B40/10

  Signal processing, e.g. from mass spectrometry [MS] or from PCR · CPC title

• G16B20/00

  ICT specially adapted for functional genomics or proteomics, e.g. genotype-phenotype associations · CPC title

• G16B40/00

  ICT specially adapted for biostatistics; ICT specially adapted for bioinformatics-related machine learning or data mining, e.g. knowledge discovery or pattern finding · CPC title

• H01J49/0045 Primary

  characterised by the fragmentation or other specific reaction · CPC title

• H01J49/0036

  Step by step routines describing the handling of the data generated during a measurement · CPC title