Shimadzu Corporation

Kiriko Matsuo

Kirsten Hobby

One mode of a chromatograph mass spectrometer according to the present invention includes: a measurement unit () that includes a chromatograph unit (A) and a mass spectrometry unit (B) capable of performing MS/MS analysis, and collects chromatograph mass spectrometry data having three dimensions of time, m/z, and a signal intensity by repeatedly performing the MS/MS analysis by data independent analysis in the mass spectrometry unit on a sample containing a compound separated by the chromatograph unit; a component detection unit () that detects a compound and a component corresponding to a partial structure of the compound by obtaining MS/MS spectra of a bar graph presentation based on chromatograph mass spectrometry data over a predetermined m/z range for a target sample, estimating precursor ion peaks in each of the MS/MS spectra, and selecting peaks based on a predetermined standard regarding an m/z direction in each of the MS/MS spectra and a predetermined standard regarding a time direction for peaks that can be considered to be identical or an identical group on the MS/MS spectra; a narrowing unit () that narrows down components to be analyzed by performing screening using prior information on the detected component; and a composition estimation unit () that, by using m/z information corresponding to a narrowed down component, estimate a composition or a chemical formula of the component.

Chromatograph mass spectrometry data processing method, chromatograph mass spectrometer, and chromatograph mass spectrometry data processing program

Provided is a mass spectrometer including: a prediction equation storage sectionconfigured to store a plurality of prediction equations which respectively correspond to different kinds of isotopic ions originating from a compound, each prediction equation expressing a relationship between m/z of a monoisotopic ion of the compound and a ratio between the signal intensity at the monoisotopic ion of the compound and the signal intensity of an isotopic ion in a mass spectrum; a measurement sectionconfigured to perform chromatograph mass spectrometry on a sample to collect data; a predicted mass spectrum creation sectionconfigured to calculate a predicted value of the signal intensity ratio related to each isotopic ion, by applying, in the prediction equations, m/z information corresponding to a peak observed on a measured mass spectrum and information of a given charge state of the ion, and to create a predicted mass spectrum based on the predicted values; and a mass spectrum evaluation sectionconfigured to evaluate the possibility that a plurality of peaks in the measured mass spectrum are peaks originating from one compound, by comparing the predicted mass spectrum and the measured mass spectrum.

Data processing method for chromatograph mass spectrometry, chromatograph mass spectrometer, and non-transitory storage medium storing program for processing chromatograph mass spectrometry data

A specimen information storage section () holds specimen information showing the relationship between a number of specimens to be analyzed and compounds whose quantities need to be determined. An analysis method storage section () holds the files of analysis methods created by an administrator. When an operator selects and indicates analysis methods to be used in an analysis, a method information creation processor () extracts compound information from the selected analysis methods and creates method information showing the correspondence between the analysis methods and the compounds to be analyzed. When the operator registers the specimen numbers of the analysis targets, a used-method automatic determiner () refers to the specimen information and method information to identify a suitable analysis method for each compound in the registered specimens. An analysis schedule creator () creates a schedule table in which the specimens and analysis methods are described in order of the analysis. This schedule includes no useless analysis performed using an analysis method which is unsuitable for the analysis concerned. Consequently, the efficiency of the analysis is improved.

Analyzing-device controller

Thumbnail images indicating images of a display layouts prepared in advance or created by the user are stored together with display layout data, and the thumbnail images are displayed as a list on a layout thumbnail bar in an analysis result display window on the display screen. The analyzer looks at the images so as to grasp the content of each display layout and then selects an appropriate thumbnail image. As a result, a screen in which chromatograms, mass spectrums, or the like are assigned to each of the regions in the graph display region is created in accordance with the selected display layout and displayed on a monitor screen.

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Kyoto, Japan

Kiriko Matsuo