US 2018/0019110 A1Published application

Mass Spectrometry Data Analysis Method

AssigneeJEOL Ltd.

InventorAyumi Kubo

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Abstract

A mass spectrometry data analysis method for analyzing a specimen having a composition where two different reference chemical structures A and B that are each repeated, includes acquiring exact mass information of each peak in a mass spectrum of the specimen by mass spectrometry, acquiring Kendrick mass defect information DA and DB where a decimal number part has been extracted from mass information obtained by performing Kendrick mass conversion computation processing on exact mass information of each peak, acquiring mass defect information dB and dA where a decimal number part has been extracted from mass information of B based on A and A based on B of the reference chemical structures A and B, calculating nA=DB/dA,nB=DA/dB regarding DA, DB, dA, and dB, and obtaining degree-of-polymerization information nA and nB, and displaying plots corresponding to each peak on two-dimensional coordinates where nA and nB are axes.

Claims3

Dependent claims

A mass spectrometry data analysis method for analyzing a specimen having a composition where two different reference chemical structures A and B that are each repeated, the method comprising:

(1) a mass spectrometry process of acquiring mass spectrum data by performing mass spectrometry of the specimen using a mass spectroscope capable of acquiring exact mass information, and acquiring exact mass information of each peak appearing on the mass spectrum;
(2) a first Kendrick mass conversion process of performing Kendrick mass conversion computation processing on exact mass information of each peak obtained in the mass spectrometry process, based on exact mass theoretical value information and nominal mass information for each of the reference chemical structures A and B, to obtain Kendrick mass information for each peak, and extracting a decimal number part of each Kendrick mass information to obtain each of Kendrick mass defect information DA and DB for each peak;
(3) a second Kendrick mass conversion process of performing Kendrick mass conversion computation processing on exact mass theoretical value information of the reference chemical structure B based on exact mass theoretical value information and nominal mass information of the reference chemical structure A to acquire Kendrick mass information, and extracting a decimal number portion of the obtained Kendrick mass information to acquire Kendrick mass defect information dA, and performing Kendrick mass conversion computation processing on exact mass theoretical value information of the reference chemical structure A based on exact mass theoretical value information and nominal mass information of the reference chemical structure B to acquire Kendrick mass information, and extracting a decimal number portion of the obtained Kendrick mass information to acquire Kendrick mass defect information dB;
(4) a degree-of-polymerization information acquisition process of performing computation of
nA=DB/dA,nB=DA/dB
on the Kendrick mass defect information DA and DB of each peak obtained in the first Kendrick mass conversion process, using the Kendrick mass defect information dA and dB obtained in the second Kendrick mass conversion process, thereby obtaining degree-of-polymerization information nA and nB for each peak;
and
(5) a display process of displaying plots corresponding to each peak on two-dimensional coordinates where the nA is a first axis and the nB is a second axis, based on the degree-of-polymerization information nA and nB for each peak obtained in the degree-of-polymerization information acquisition process.

5 more elements

A mass spectrometry data analysis method for analyzing a specimen having a composition where two different reference chemical structures A and B that are each repeated, the method comprising:

(1) a mass spectrometry process of acquiring mass spectrum data by performing mass spectrometry of the specimen using a mass spectroscope capable of acquiring exact mass information, and acquiring exact mass information of each peak appearing on the mass spectrum;
(2) a first Kendrick mass conversion process of performing Kendrick mass conversion computation processing on exact mass information of each peak obtained in the mass spectrometry process, based on exact mass theoretical value information and nominal mass information for each of the reference chemical structures A and B, to obtain Kendrick mass information for each peak, and extracting a decimal number part of each Kendrick mass information to obtain each of Kendrick mass defect information DA and DB for each peak;
(3) a second Kendrick mass conversion process of performing Kendrick mass conversion computation processing on exact mass theoretical value information of the reference chemical structure B based on exact mass theoretical value information and nominal mass information of the reference chemical structure A to acquire Kendrick mass information, and extracting a decimal number portion of the obtained Kendrick mass information to acquire Kendrick mass defect information dA, and performing Kendrick mass conversion computation processing on exact mass theoretical value information of the reference chemical structure A based on exact mass theoretical value information and nominal mass information of the reference chemical structure B to acquire Kendrick mass information, and extracting a decimal number portion of the obtained Kendrick mass information to acquire Kendrick mass defect information dB;
(4) a degree-of-polymerization information acquisition process of performing computation of
nA=DB/dA,nB=DA/dB
on the Kendrick mass defect information DA and DB of each peak obtained in the first Kendrick mass conversion process, using the Kendrick mass defect information dA and dB obtained in the second Kendrick mass conversion process, thereby obtaining degree-of-polymerization information nA and nB for each peak;
(5) a process of extracting decimal number parts dnA and dnB from degree-of-polymerization information nA and nB for each peak;
and
(6) a display process of displaying plots corresponding to each peak on two-dimensional coordinates where, the dnA is a first axis and the dnB is a second axis, based on the decimal number parts dnA and dnB extracted for each peak.

6 more elements

Dependencies are inferred from the claim text.