Method and system for compound determination by mass spectrometry

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.

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.

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.