Chromatograph mass analysis data processing apparatus

Patent metadata

Field	Value
Publication number	US-10020173-B2
Application number	US-201113309187-A
Country	US
Kind code	B2
Filing date	Dec 1, 2011
Priority date	Jun 29, 2007
Publication date	Jul 10, 2018
Grant date	Jul 10, 2018

Abstract

A chromatograph mass analysis data processing method for obtaining pertinent information on a compound series including a plurality of compounds whose structures and characters are similar. Based on the data obtained by a chromatograph mass analysis, a two-dimensional isointensity line graph is created and displayed with a retention time and a mass-to-charge ratio on the two axes and with a signal intensity represented with a contour. When the operator specifies a desired range, the data contained in the range specified are collected, the signal intensities along the mass-to-charge ratio axis direction are summed up for every retention time to create a summed mass chromatogram based on the summed value. Simultaneously, the signal intensities along the retention time axis direction are summed up for every mass-to-charge ratio to create a summed mass spectrum based on the summed value. These are then displayed on the same screen of the isointensity line graph.

First claim

What is claimed is:

1. A method of using a chromatograph mass spectrometer including a chromatograph, a mass spectrometer, a detector, a display screen, and a processor, the processor programmed to create a two-dimensional graph which expresses three dimensions, including retention time, mass-to-charge ratio and intensity of mass spectrum data collected by the chromatograph mass spectrometer, the retention time and the mass-to-charge ratio expressed on two axes on a plane, and the signal intensity represented with a contour or contours, or represented by an intensity-discriminable expression equivalent to the contour(s); the method comprising:
separating a sample into components by a chromatograph of the chromatograph mass spectrometer,
mass-analyzing the sample components separated by the chromatograph by a mass spectrometer of the chromatograph mass spectrometer,
collecting the retention time and the mass-to-charge ratio of the mass spectrum data of the separated sample components by the detector of the chromatograph mass spectrometer,
creating the two-dimensional graph of the mass spectrum data of the separated sample components which expresses three dimensions with the retention time and the mass-to-charge ratio of the mass spectrum data collected by the chromatograph mass spectrometer on the two axes on a plane, and with a signal intensity represented with a contour or contours, or represented by an intensity-discriminable expression equivalent to the contour(s) by the processor;
displaying by the processor the graph which expresses the three dimensions on the display;
allowing a user to graphically specify an area in which a mass-to-charge ratio and a retention time show a specified relationship on the plane with a retention time and a mass-to-charge ratio using a frame on two axes on the graph which expresses three dimensions by the processor;
summing up the signal intensities for data included in the area specified on the retention time and the mass-to-charge ratio or for remaining data in which the data included in the range is eliminated by the processor;
displaying by the processor a two-axes result showing summed intensity values for all mass-to-charge ratios of the data or the remaining data plotted along a retention time axis and/or a two-axes result showing summed intensity values for all retention times of the data or the remaining data plotted along a mass-to-charge ratio axis whereby the user's ability to obtain pertinent information on the sample components is improved; and
in the summing up step, the signal intensities of each retention time along a direction of the mass-to-charge ratio axis are summed up to create a summed mass chromatogram where a range of the mass-to-charge ratios whose signal intensities are summed up is different from a retention time to another retention time.

2. The method according to claim 1 , wherein the graph is a two-dimensional contour graph drawn on a plane with a contour line or lines representing the signal intensity on the mass-to-charge ratio axis and the retention time axis intersecting vertically.

3. The method according to claim 2 , wherein summing up the signal intensities comprises summing up the signal intensities of each retention time along a direction of the mass-to-charge ratio axis to create a summed mass chromatogram,
further comprising displaying the summed mass chromatogram with the two-dimensional contour graph.

4. The method according to claim 2 , wherein summing up the signal intensities comprises summing up the signal intensities of each mass-to-charge ratio along a direction of the retention time axis to create a summed mass spectrum,
further comprising displaying the summed mass spectrum with the two-dimensional contour graph.

5. The method according to claim 1 , wherein allowing the user to specify the area comprises allowing the user to set the frame having a predetermined form and size on a displayed graph through a predetermined operation using a pointing device so that a range surrounded by the frame is specified as the aforementioned range.

6. The method according to claim 1 , wherein allowing the user to specify the area comprises allowing the user to enter an expression showing a relationship between the retention time and the mass-to-charge ratio.

7. The method according to claim 6 , further comprising allowing the user to enter a margin value expressing a deviation from the expression.

8. The method according to claim 6 , wherein the expression is a primary expression.

Assignees

• Yamaguchi Shinichi
• Shimadzu Corp

Inventors

• Yamaguchi Shinichi

Classifications

• G01N30/8679

  Target compound analysis, i.e. whereby a limited number of peaks is analysed · CPC title

• G01N30/8675

  Evaluation, i.e. decoding of the signal into analytical information (for analysis of specific compounds see also G01N30/88 and subgroups of G01N33/00; chemical libraries per se C40B) · CPC title

• G16C20/80

  Data visualisation · CPC title

• G16C20/20

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

• G01D7/02

  Indicating value of two or more variables simultaneously · CPC title