# US 2024/0201148 A1 · Method and system for compound determination by mass spectrometry

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- Number: US 2024/0201148 A1
- Document ID: US20240201148A1
- Status: Published application
- Kind: A1
- Application number: 18/518,273
- Filed: 2023-11-22
- Published: 2024-06-20
- Earliest claimed: 2022-12-19
- Assignees: Shimadzu Corporation
- Applicants: Shimadzu Corporation
- Inventors: Yuki ITO
- Web page: https://patentgrep.com/patent/US20240201148A1

## CPC

- G01N 30/7233: {interfaced to liquid or supercritical fluid chromatograph (interfaces in general for introducing or extracting samples to be analysed with specially adapted mass spectrometer, see H01J49/04)}
- G01N 30/8631: {Peaks}
- G01N 30/8675: {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)}
- G01N 30/8679: {Target compound analysis, i.e. whereby a limited number of peaks is analysed}
- G01N 30/8682: {Group type analysis, e.g. of components having structural properties in common}
- G01N 30/88: Integrated analysis systems specially adapted therefor, not covered by a single one of the groups G01N30/04 - G01N30/86
- G01N: INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES (measuring or testing apparatus or processes other than immunoassay, involving enzymes or microorganisms C12M, C12Q)

## Abstract

Mass spectrometry data is acquired by performing a scan measurement over a predetermined m/z range on a sample by a mass spectrometer (11). Based on the data, whether or not predetermined compounds are contained in the sample is determined (14). A dataset is created in which the mass spectrometry data, and information identifying already-determined compounds are related to an ID of the sample (16). The datasets created for a plurality of samples are accumulated to construct a database. From this database, a dataset related to a re-determination target sample included in the plurality of samples is read. For each of re-determination target compounds including a compound which is none of the already-determined compounds, whether or not the compound concerned was contained in the re-determination target sample is determined based on the mass spectrometry data included in the dataset.

## Claims

### Claim 1

A method for compound determination by mass spectrometry, comprising:
a mass spectrometry process for acquiring mass spectrometry data by performing a scan measurement over a predetermined m/z range on a determination-target sample by a mass spectrometer;
a determination process for determining, for each of one or more compounds, whether or not the compound is contained in the determination-target sample, based on the mass spectrometry data;
a dataset creation process for creating a dataset in which the mass spectrometry data, and information identifying already-determined compounds which are the one or more compounds, are related to information identifying the determination-target sample;
a database construction process for performing the mass spectrometry process, the determination process and the dataset creation process, using each of a plurality of samples as the determination-target sample, and for constructing a database by accumulating the dataset respectively created for each of the plurality of samples; and
a re-determination process for reading, from the database, the dataset related to a sample to be subjected to re-determination among the plurality of samples, and for determining, for each of re-determination target compounds, whether or not the re-determination target compound was contained in the sample to be subjected to the re-determination, based on the mass spectrometry data included in the dataset, where the re-determination target compounds are one or more compounds including a compound which is none of the already-determined compounds identified from the dataset.

### Claim 2 (depends on 1)

The method for compound determination by mass spectrometry according to claim 1, wherein the re-determination target compounds in the re-determination process include only compounds which are not the already-determined compounds.

### Claim 3 (depends on 1)

The method for compound determination by mass spectrometry according to claim 1, wherein a mass-resolving power of the mass spectrometer is equal to or higher than 10000.

### Claim 4

A system for compound determination by mass spectrometry, comprising:
a determiner configured to determine, for each of one or more compounds, whether or not the compound is contained in a determination-target sample, based on mass spectrometry data acquired by performing a scan measurement over a predetermined m/z range on the determination-target sample by a mass spectrometer;
a database registerer configured to record the mass spectrometry data and information identifying already-determined compounds which are the one or more compounds, in a database in which the mass spectrometry data and the information identifying the already-determined compounds are related to information identifying the determination-target sample;
a re-determination-target-sample designation receiver configured to receive, from a user, a designation of a sample to be subjected to re-determination among a plurality of determination-target samples registered in the database;
a re-determination-target-compound designation receiver configured to receive, from a user, a designation of re-determination target compounds which are one or more compounds to be subjected to the re-determination;
a non-determined-compound identifier configured to read, from the database, the information identifying the already-determined compounds recorded for the sample to be subjected to the re-determination, and to identify one or more non-determined compounds which are compounds included in the re-determination target compounds and not included in the already-determined compounds; and
a re-determiner configured to read, from the database, the mass spectrometry data recorded for the sample to be subjected to the re-determination, and to determine, for each of the non-determined compounds, whether or not the non-determined compound was contained in the sample to be subjected to the re-determination, based on the mass spectrometry data.

### Claim 5

A system for compound determination by mass spectrometry, comprising:
a determiner configured to determine, for each of one or more compounds, whether or not the compound is contained in a determination-target sample, based on mass spectrometry data acquired by performing a scan measurement over a predetermined m/z range on the determination-target sample by a mass spectrometer;
a database registerer configured to record the mass spectrometry data and information identifying already-determined compounds which are the one or more compounds, in a database in which the mass spectrometry data and the information identifying the already-determined compounds are related to information identifying the determination-target sample;
a re-determination-target-sample designation receiver configured to receive, from a user, a designation of a sample to be subjected to re-determination among a plurality of determination-target samples registered in the database;
a re-determination-target-compound designation receiver configured to receive, from a user, a designation of re-determination target compounds which are one or more compounds to be subjected to the re-determination;
a re-determiner configured to read, from the database, the mass spectrometry data recorded for the sample to be subjected to the re-determination, and to determine, for each of the re-determination target compounds, whether or not the re-determination target compound was contained in the sample to be subjected to the re-determination, based on the mass spectrometry data,
where:
the re-determination-target-compound designation receiver is configured to read, from the database, the information identifying the already-determined compounds recorded for the sample to be subjected to the re-determination, and to prevent the already-determined compounds from being designated by the user as the re-determination target compounds.

### Claim 6

A system for compound determination by mass spectrometry, comprising:
a determiner configured to determine, for each of one or more compounds, whether or not the compound is contained in a determination-target sample, based on mass spectrometry data acquired by performing a scan measurement over a predetermined m/z range on the determination-target sample by a mass spectrometer;
a database registerer configured to record the mass spectrometry data and information identifying already-determined compounds which are the one or more compounds, in a database in which the mass spectrometry data and the information identifying the already-determined compounds are related to information identifying the determination-target sample;
a re-determination-target-sample designation receiver configured to receive, from a user, a designation of a sample to be subjected to re-determination among a plurality of the determination-target samples recorded in the database;
an already-determined-compound presenter configured to read, from the database, information identifying the already-determined compounds recorded for the sample to be subjected to the re-determination, and to present the information to a user;
a re-determination-target-compound designation receiver configured to receive, from a user, a designation of re-determination target compounds which are one or more compounds to be subjected to re-determination; and
a re-determiner configured to read, from the database, the mass spectrometry data recorded for the sample to be subjected to the re-determination, and to determine, for each of the re-determination target compounds, whether or not the re-determination target compound was contained in the sample to be subjected to the re-determination, based on the mass spectrometry data.