Analyzing device

Abstract

To provide a technique by which compounds contained in a sample can be easily analyzed even when a database stores a huge amount of information on known compounds.SOLUTION: An analyzing device 1 includes: a storage section 21 that stores information on measurement conditions and analysis methods for a plurality of known compounds and information on a plurality of filters each of which extracts a subset of known compounds; a display section 26; a measurement control section 224 that acquires measurement data of a sample by measuring on the basis of the measurement conditions stored in the storage section; a filter selection receiving section 221 that receives an input for selecting any of the plurality of filters as an analysis filter; an analysis target compound extraction section 223 that extracts a subset of the plurality of known compounds by the analysis filter as analysis target compounds; and a display control section 226 that displays a first analysis screen for displaying measurement data of the analysis target compounds and a second analysis screen for displaying all measurement data.SELECTED DRAWING: Figure 1

Description

[Technical Field]

[0001] The present invention relates to an analytical device for analyzing compounds contained in a sample. [Background technology]

[0002] Metabolomics is a method for comprehensively analyzing the types and concentrations of various metabolites produced by biological activities, and is expected to be applied to a variety of fields. For example, in the medical field, it is expected to be applied to the search for biomarkers for early detection of disease and the identification of disease-causing substances. In the food field, it can be applied to quality evaluation and prediction, such as comparing products from different manufacturers or the origins of raw materials, and the search for functional ingredients.

[0003] Gas chromatography-mass spectrometry is one of the methods for analyzing metabolites in metabolomics. Metabolite analysis using gas chromatography-mass spectrometry uses a database containing information on the measurement conditions and analytical methods for each of a large number of known metabolites (see, for example, Non-Patent Document 1). Information on measurement conditions includes, for example, the retention time of each metabolite and information on the mass-to-charge ratio of ions that characterize each metabolite. Information on analytical methods includes, for example, analytical parameters for creating mass chromatograms or total ion current chromatograms from measurement data and extracting peaks from chromatograms, as well as information on calibration curves for quantifying metabolites from peak areas. By using the information on measurement conditions and analytical methods contained in such a database, analysts can comprehensively analyze various metabolites contained in a sample without having to consider the measurement conditions or analytical methods themselves. [Prior art documents] [Non-patent literature]

[0004] [Non-Patent Document 1] "Smart Metabolites Database", [online], Shimadzu Corporation, [Retrieved February 14, 2022], Internet<URL: https: / / www.an.shimadzu.co.jp / gcms / smartdb / metabolite.htm> Summary of the Invention [Problem to be solved by the invention]

[0005] The subject of metabolomics is diverse, and the databases used in metabolome analysis, which comprehensively analyzes metabolites, contain information on numerous metabolites that may be contained in samples with various attributes. Furthermore, as the scope of metabolomics expands, the number of metabolites registered in the databases is also increasing. Therefore, while it is possible to comprehensively measure numerous metabolites based on the measurement conditions registered in these databases, analyzing the vast amount of measurement data is time-consuming and laborious.

[0006] The problem to be solved by the present invention is to provide a technology that can easily analyze compounds contained in a sample by using the information stored in a database on measurement conditions and analysis methods for known compounds, even if the amount of information is enormous. [Means for solving the problem]

[0007] The analytical device according to the present invention, which has been made to solve the above problems, is a storage unit that stores information on measurement conditions and analysis methods for a plurality of known compounds, and information on a plurality of filters, each of which extracts a portion of the plurality of known compounds; A display unit; a measurement control unit that performs measurement based on the measurement conditions stored in the storage unit and acquires measurement data of the sample; a filter selection receiving unit that receives an input to select one of the plurality of filters as an analysis filter to be applied to the analysis of the measurement data of the sample; an analysis target compound extraction unit that extracts some of the plurality of known compounds as analysis target compounds using the analysis filter; a display control unit that displays, on the display unit, a first analysis screen that displays the measurement data of the target compound from among the measurement data of the sample, and a second analysis screen that displays all the measurement data; Equipped with. [Effects of the Invention]

[0008] The analytical device according to the present invention includes a memory unit that stores information on measurement conditions and analysis methods for a plurality of known compounds, as well as information on a plurality of filters for extracting a portion of the plurality of known compounds. When analyzing a sample, measurement is performed based on the measurement conditions for the plurality of known compounds stored in the memory unit to acquire measurement data for the sample. Furthermore, a filter selection receiving unit receives, for example, a user's selection of an analysis filter, and an analysis target compound extraction unit extracts one or more known compounds (analysis target compounds) corresponding to the analysis filter. The display control unit displays a first analysis screen that displays measurement data for the analysis target compounds and a second analysis screen that displays all measurement data. The display control unit may switch between the first analysis screen and the second analysis screen on the display unit, or may simultaneously display the first analysis screen and the second analysis screen side by side. The first analysis screen and the second analysis screen are displayed, for example, based on a user's instruction. With the analytical device according to the present invention, a user can simply select an analysis filter according to the analysis content of the sample to easily narrow down the compounds to be analyzed. The first analysis screen displays the measurement data for the analysis target compounds, allowing the user to easily analyze the compounds. Furthermore, measurement data other than that of the target compound can also be checked on the second analysis screen as needed. [Brief explanation of the drawings]

[0009] [Figure 1] 1 is a diagram showing the configuration of a main part of a gas chromatograph mass spectrometer, which is an embodiment of an analytical apparatus according to the present invention. [Figure 2] 1 shows an example of a compound database in this embodiment. [Figure 3] 10 shows an example of filter information in this embodiment. [Figure 4] 10 is an example of a second analysis screen in the present embodiment. [Figure 5] 10 is an example of a first analysis screen in the present embodiment. [Figure 6] 10 is an example of a screen for adding a non-target compound to the target compounds for analysis in this embodiment. [Figure 7] 10 shows an example of a filter creation screen in the present embodiment. [Figure 8] 10 shows an example of a filter editing screen in the present embodiment. DETAILED DESCRIPTION OF THE INVENTION

[0010] An embodiment of the analytical device according to the present invention will be described below with reference to the drawings. The analytical device of this embodiment is used to analyze various metabolites contained in samples of various attributes, such as samples derived from plants, animals, etc., or biological samples. This method of comprehensively analyzing the types and concentrations of various metabolites contained in a sample is called metabolomics. Analysis of specific metabolites contained in biological samples can lead to early detection of diseases, and analysis of specific metabolites contained in food samples can be used to evaluate the quality of products and identify their origins. In metabolomics The metabolites to be measured in an analysis are known compounds, and in many cases, the compounds to be analyzed are predetermined depending on the attributes of the sample (for example, the type of sample).

[0011] 1 is a diagram showing the configuration of the main components of a gas chromatograph mass spectrometer 1, which is one embodiment of an analytical device according to the present invention. The gas chromatograph mass spectrometer 1 of this embodiment is broadly composed of a gas chromatograph mass analysis unit (GC / MS / MS) 10, which is a measurement unit, and a control and processing unit 20.

[0012] The GC / MS / MS 10 combines a gas chromatograph for separating various compounds contained in a sample with a mass analyzer that sequentially analyzes the compounds separated by the gas chromatograph. The mass analyzer used in this embodiment is a gas chromatograph combined with a mass analyzer (such as a triple quadrupole mass analyzer or an ion trap-time-of-flight mass analyzer) that is configured to perform MS / MS measurements. While this configuration is used in this embodiment to perform MRM measurements and MS / MS scan measurements, a single quadrupole mass analyzer or the like may also be used when only SIM measurements or MS scan measurements are performed.

[0013] In addition to the memory unit 21, the control and processing unit 20 includes, as functional blocks, a filter selection receiving unit 221, a measurement target compound extraction unit 222, an analysis target compound extraction unit 223, a measurement control unit 224, an analysis data generation unit 225, a display control unit 226, an analysis target compound change unit 227, and a filter creation unit 228. The control and processing unit 20 is actually a personal computer, and the above functional blocks are realized by executing pre-installed software (programs) on the processor. In addition, an input unit 25 and a display unit 26 are connected to the control and processing unit 20.

[0014] The storage unit 21 stores a compound database (compound DB) 211. FIG. 2 shows an example of the compound database 211. The compound database 211 stores measurement information and analysis information for each of a large number of known metabolites (e.g., 500 to 1000 types) detected from various samples. The measurement information includes the type and temperature of the column used in the gas chromatograph when measuring the metabolite, the type and flow rate of the carrier gas, and the retention time, as well as information on the measurement mode in the mass spectrometer (SIM, MS scan, MRM, MS / MS scan, etc.) and the mass-to-charge ratio of ions (such as the mass-to-charge ratio during SIM measurement, the mass-to-charge ratio range during MS scan measurement, the mass-to-charge ratio combination of MRM transitions during MRM measurement, and the mass-to-charge ratio range of precursor ions and product ions during MS / MS measurement). The analytical information also includes information on identification conditions (such as the allowable range of the ratio between the measured intensity of the quantitative ion and the measured intensity of the confirmatory ion during SIM measurement, the allowable range of the ratio between the measured intensity of the quantitative MRM transition and the measured intensity of the confirmatory MRM transition during MRM measurement, and the threshold for the degree of agreement between the MS spectrum or MS / MS spectrum and the standard spectrum during MS scan or MS / MS scan measurement), calibration curve data (such as the relationship between the peak intensity of the chromatogram and the quantitative value), and standard mass spectra (such as MS spectrum, MS / MS spectrum, etc.).

[0015] The compound database 211 also has filter information. The filter information is used to extract, according to the attributes of a sample, compounds to be measured and / or compounds to be analyzed for a sample having that attribute from among the many compounds recorded in the compound database 211. The attributes of the sample are arranged hierarchically, such as major categories such as attribute A, attribute B, and attribute C, intermediate categories such as attribute A-1, attribute A-2, and attribute A-3, and minor categories such as attribute A-1-1.

[0016] An example of filter information is shown in Figure 3. In this example, sample attributes are represented in three hierarchical levels, but the number of hierarchical levels can be changed as appropriate. Alternatively, a hierarchical structure may not be provided, and only attributes corresponding to the above-mentioned major classifications (attribute A, attribute B, attribute C, etc.) may be used. Major classifications may be, for example, plants or animals, and intermediate classifications below plants may be, for example, wheat, barley, rice, or soybeans, while minor classifications below wheat may be, for example, wheat from Hokkaido or wheat from the United States. Filters in a hierarchical structure are configured so that filters located at lower levels extract fewer compounds (metabolites). For example, a wheat filter, which is a medium classification, is configured to extract a portion of the compounds (metabolites) extracted by a plant filter, which is a major classification.

[0017] Next, the operation of the gas chromatograph mass spectrometer 1 of this embodiment will be described.

[0018] When the user instructs to perform analysis, the filter selection receiving unit 221 displays a screen on the display unit 26 that allows the user to select whether to use or not use a measurement filter. If the user selects to use a measurement filter on this screen, the screen then moves to a measurement filter selection screen. The flow when using a measurement filter will be described later.

[0019] Next, the measurement control unit 224 reads the measurement information for each compound from the compound database 211. In this example, because a measurement filter is not used, the measurement information for each compound stored in the compound database 211 is read and a batch file for executing the information is created. Note that if there are a large number of compounds to be measured, it may not be possible to measure all of the compounds at once. For example, if many compounds with the same retention time are included, they will be measured sequentially in the same time period, resulting in a long time interval between measurements of these compounds. As a result, the number of measurement points constituting the peaks in the mass chromatogram may be insufficient, potentially resulting in poor peak reproducibility. Alternatively, if the time interval between measurements of each compound is shortened so that the number of measurement points constituting the peaks in the mass chromatogram is sufficient, the measurement time per compound may be shortened, potentially resulting in poor sensitivity. Therefore, the measurement control unit 224 creates multiple method files as necessary based on predetermined conditions (e.g., ensuring that the number of compounds measured in the same time period does not exceed a predetermined upper limit) and creates a batch file to acquire measurement data for all compounds through multiple measurements.

[0020] After creating the batch file, when the user instructs the start of measurement, the measurement control unit 224 sequentially measures the compounds contained in the sample (here, all compounds recorded in the compound database 211). The data acquired by the measurement is sequentially stored in the storage unit 21.

[0021] After the measurement is completed, the display control unit 226 first displays the measurement data of all measured compounds on the display unit 26. The screen displayed at this time corresponds to the second analysis screen in the present invention. FIG. 4 shows an example of the second analysis screen. In this example screen, a list of measured compounds (all compounds stored in the compound database 211 are displayed because no measurement filter is used) is displayed, and the measurement data for each compound is displayed below that. For example, for compounds subjected to MRM or SIM measurement, a mass chromatogram is displayed as the measurement data. Furthermore, for compounds subjected to MS scan or MS / MS scan measurement, a total ion current chromatogram is displayed as the measurement data. The user can confirm whether a compound is contained in the sample by checking whether a peak appears in the mass chromatogram or total ion current chromatogram, which is the measurement data for each compound displayed on this screen. From the example screen in FIG. 4, it can be seen that compound 3 is contained in the sample, and compounds 1, 2, 5, and 6 are not contained in the sample.

[0022] When the display control unit 226 displays the second analysis screen on the display unit 26, the filter selection receiving unit 221 displays a screen on the display unit 26 that prompts the user to select whether to use or not use an analysis filter. When the user selects to use an analysis filter, the filter selection receiving unit 221 displays a screen on the display unit 26 that prompts the user to select the analysis filter to use. When the user selects one of the analysis filters, the filter selection receiving unit 221 determines the selected filter as the analysis filter.

[0023] Once the analysis filter is determined, the analysis target compound extraction unit 223 extracts some of the many compounds stored in the compound database 211 as analysis target compounds in accordance with the contents of the selected analysis filter. For example, when attribute A-1-1 is selected, compounds 3, 7, 13, 18, etc. are extracted as analysis target compounds. When no analysis filter is used, the measurement data of all compounds stored in the compound database 211 is analyzed based on the analysis information of each compound. The processing when neither the measurement filter nor the analysis filter is used is the same as in the conventional case, and therefore will not be described here.

[0024] Once the target compound is extracted by the target compound extraction unit 223, the analysis data generation unit 225 analyzes the measurement data for the target compound from the measurement data acquired by the measurement using the analysis information for the compound. For example, for a compound for which MRM measurement has been performed, a peak is extracted from a mass chromatogram obtained from the measurement data of the quantitative MRM transition and the confirmatory MRM transition, and the ratio of the area of ​​the mass peak of the quantitative MRM transition to the area of ​​the mass peak of the confirmatory MRM transition is calculated. Then, it is determined whether this ratio is within the allowable range defined as the identification condition. Furthermore, the peak area of ​​the mass chromatogram of the quantitative MRM transition is compared with the calibration curve information to calculate a quantitative value. Alternatively, for a compound for which MS / MS scan measurement has been performed, a peak is extracted from a total ion current chromatogram, and the MS / MS spectrum acquired at the time of the peak top is compared with the standard spectrum to determine whether the degree of match exceeds a predetermined threshold. Then, the peak area of ​​the mass peak in the total ion current chromatogram is compared with the calibration curve information to calculate a quantitative value.

[0025] When the analytical data for the target compound is created, the display control unit 226 displays the measurement data and analytical data for the target compound on the display unit 26. This display screen corresponds to the first analysis screen in the present invention. FIG. 5 shows an example of the first analysis screen. In this example screen, a list of compounds (target compounds) extracted by the analytical filter is displayed at the top of the screen, and the measurement data (mass chromatogram in the example of FIG. 5) and analytical results (quantitative values) for each target compound are displayed below that. By checking the contents displayed on this screen, the user can easily confirm the analytical results for the target compound.

[0026] As described above, in this embodiment, based on instructions from the user, the display control unit 226 displays a first analysis screen that displays the measurement data and analysis results of the compound to be analyzed, and a second analysis screen that displays the measurement data of all measured compounds. In this embodiment, the display control unit 226 first displays the second analysis screen and switches the display to the first analysis screen when the user selects an analysis filter, but the display format of the first analysis screen and the second analysis screen can be changed as appropriate. For example, the display control unit 226 may automatically switch the display between the first analysis screen and the second analysis screen at regular time intervals. Alternatively, the first analysis screen and the second analysis screen may be displayed side by side simultaneously.

[0027] On the second analysis screen, for example, if significant measurement data is found to have been obtained for a compound that was not expected to be contained in the sample before measurement, that compound can be individually added to the analysis target compounds. When the user instructs to change the analysis target compounds, the analysis target compound change unit 227 displays a list of the analysis target compounds and other compounds (non-target compounds) from among the compounds recorded in the compound database 211. The user can add the analysis target compound by selecting, for example, one of the non-target compounds in this list display and performing a predetermined operation to add it to the analysis target compounds. Figure 6 shows an example of adding compound 5, which is a non-target compound, to the analysis target compounds. It is also possible to change the analysis target compound to a non-target compound. Compounds added to the analysis target compounds are subsequently displayed on the first analysis screen. Compounds deleted from the analysis target compounds are subsequently no longer displayed on the first analysis screen.

[0028] In this example, an analysis filter is used to extract some of the compounds stored in the compound database 211 as target compounds for analysis, and only the measurement and analysis data for those target compounds are displayed on the first analysis screen, making it easy to analyze the target compounds. Furthermore, by checking the second analysis screen, it is possible to confirm measurement data for compounds that were not expected to be contained in the sample before measurement. Furthermore, the target compound change unit 227 can individually add such compounds to the target compounds for analysis.

[0029] Next, an example will be described in which the user selects to use a measurement filter. When the user selects to use a measurement filter, the filter selection receiving unit 221 displays a screen for selecting the measurement filter to be used on the display unit 26. When the user selects and confirms one of the measurement filters, the filter selection receiving unit 221 determines the selected filter as the measurement filter.

[0030] Once the measurement filter is determined, the measurement target compound extraction unit 222 extracts, in accordance with the content of the measurement filter, some of the many compounds recorded in the compound database 211 as measurement target compounds. For example, if the measurement filter has attribute A, compounds 2, 3, 5-7, 10-14, 18, etc. are extracted as measurement target compounds.

[0031] Next, the measurement control unit 224 reads out the method file describing the sample measurement conditions and creates a batch file. In this example, since a measurement filter is used, the measurement control unit 224 reads out the method files for measuring each of the target compounds (compounds 2, 3, 5-7, 10-14, 18, etc.) and creates a batch file to execute them.

[0032] After creating the batch file, when the user issues a command to start measurement, the measurement control unit 224 sequentially measures the compounds to be measured contained in the sample. The data acquired by the measurement is sequentially stored in the storage unit 21.

[0033] After the measurement is completed, the display control unit 226 first displays the measurement data of the measurement compounds extracted by the measurement filter on the display unit 26. The screen displayed at this time also displays all the measurement data acquired by the measurement control unit 224 for the measurement target compounds extracted by the measurement filter, and corresponds to the second analysis screen in the present invention.

[0034] When the display control unit 226 displays the second analysis screen on the display unit 26, the filter selection receiving unit 221 displays a screen on the display unit 26 that allows the user to select an analysis filter. At this time, the screen displays filters that are the same as the measurement filter or filters that are located at a lower level as the selectable filters. For example, if the measurement filter is attribute A, attribute A, attribute A-1, attribute A-1-1, attribute A-2, attribute A-3, etc. are displayed as selectable analysis filters. When the user selects and determines an analysis filter from these, the filter selection receiving unit 221 determines the selected filter as the analysis filter.

[0035] Once the analysis filter is determined, the analysis target compound extraction unit 223 extracts, in accordance with the content of the analysis filter, some of the compounds recorded in the compound database 211 as analysis target compounds. For example, if the analysis filter has attribute A-1-1, compounds 3, 7, 13, 18, etc. are extracted as analysis target compounds.

[0036] When the target compounds are extracted, the analysis data generation unit 225 reads out the measurement data of the target compounds (compounds 3, 7, 13, 18, etc.) from the measurement data acquired by the measurement, and analyzes the measurement data based on the analysis information of the compounds.

[0037] When the analytical data for the target compound is generated, the display control unit 226 displays the measurement data and analytical data for the target compound as a first analysis screen on the display unit 26. In this example, the user can also add or delete target compounds as needed.

[0038] In this example, a portion of the compounds stored in the compound database 211 is extracted as target compounds by using a measurement filter. This reduces the number of compounds to be measured compared to measuring all compounds stored in the compound database 211. This shortens the measurement time. Alternatively, the measurement time for each compound can be extended compared to measuring all compounds, thereby increasing measurement sensitivity, or the measurement interval can be shortened to improve measurement reproducibility. Furthermore, in this example, a portion of the target compounds is extracted as target compounds by using an analysis filter, and only the measurement data and analysis data for those target compounds are displayed on the first analysis screen. This allows for easy confirmation of the measurement data and analysis results for target compounds (e.g., compounds 3, 7, 13, and 18). Furthermore, by checking the second analysis screen and confirming the measurement data for compounds not initially targeted for analysis (e.g., compounds 2, 5, 6, 10-12, and 14), it is possible to confirm whether these compounds are present in the sample.

[0039] Next, a procedure for creating a new filter to be used in the compound database 211 will be described.

[0040] The user collects information on literature, such as papers, that describes compounds recorded in the compound database 211. Then, the user checks which literature reports on which compounds have been reported and associates each compound with the attribute of the sample. This allows the user to obtain information that associates compounds 1, 5-9, 13, 15, etc. with a sample with attribute Z, for example.

[0041] Thereafter, when the user instructs the creation of a filter, the filter creation unit 228 displays a screen on the display unit 26 for inputting the name of the filter to be added (information for identifying the filter, such as the attribute of the sample). When the user inputs the filter name, the filter creation unit 228 displays a list of compounds recorded in the compound database 211 together with check boxes. An example is shown in FIG. 7. When the user selects and confirms the check box of a compound contained in a sample with the attribute in question, based on information obtained from literature, from among the displayed compounds, a filter is created in which the filter name (the attribute of the sample) input by the user is associated with the selected compound.

[0042] It is also possible to create a filter based on the results of measurements and analyses performed by the user. The user performs measurements on a sample with a new attribute to be registered using the measurement information of compounds stored in the compound database 211 to obtain measurement data. This measurement is also performed by the measurement control unit 224. The analysis data generation unit 225 creates analysis data using the analysis information of the compounds. When creating a new filter at the highest level, the sample is measured and analyzed without using either a measurement filter or an analysis filter. On the other hand, when creating a new filter at a level lower than an existing filter, a filter at a level higher than the filter to be created may be used as the measurement filter and analysis filter. The filter creation unit 228 identifies compounds contained in the sample from the analysis results obtained by the analysis data generation unit 225. This obtains information correlating the sample attribute with the compounds contained in the sample with that attribute. The filter creation unit 228 then selects compounds contained in the sample with the attribute from the compounds stored in the compound database 211 and creates a new filter by associating them with the filter name entered by the user.

[0043] Compounds detected in a sample through measurement and analysis may include compounds that are also detected in blank samples. Extracting such compounds as target compounds for measurement or analysis may result in false positives when measuring and analyzing an actual sample. Therefore, it is preferable to exclude such compounds from the target compounds for analysis, even if they are detected in the sample. Therefore, the filter creation unit 228 displays a list of compounds identified as being contained in the sample on the display unit 26 in response to a predetermined input operation by the user, and allows the user to specify compounds to be deleted. When the user specifies a compound to be deleted, the filter creation unit 228 creates a new filter by deleting the compound specified by the user from the compounds identified as being contained in the sample.

[0044] It is also possible to edit filters that have already been saved in the compound database 211. When the user instructs to edit a filter, the filter creation unit 228 displays a list of filters and prompts the user to select the filter to be edited. When the user selects a filter, a list of compounds associated with that filter is displayed. When the user looks at this list, selects a compound that may cause a false positive, and decides to delete it, the filter creation unit 228 deletes the selected compound, updates the filter information, and saves it in the compound database 211. An example of the filter editing screen is shown in FIG. 8.

[0045] The above embodiment is merely an example and can be modified as appropriate in accordance with the spirit of the present invention. In the above embodiment, the compound database 211 is a database related to metabolites, but the same database as above can also be used when analyzing known compounds other than metabolites.

[0046] In the above embodiment, the gas chromatograph mass spectrometer 1 was used, but compounds contained in a sample can also be measured using other analytical devices. In that case, a compound database prepared in advance for that analytical device can be used.

[0047] The above examples are descriptions of preferred embodiments, and the present invention does not necessarily include all of the components described in the above examples. For example, the present invention can be implemented by an apparatus that does not include the measurement target compound extraction unit 222, the analysis target compound modification unit 227, and the filter creation unit 228.

[0048] In the above embodiment, the case where the measurement data of the target compound is analyzed and the results are displayed on the first screen has been described, but it is also possible to display only the measurement data of the target compound on the first screen without analyzing the measurement data. In this case, for example, it is sufficient to perform an analysis process such as determining a quantitative value based on an additional instruction from the user, and the analysis data generation unit 225 may not be provided.

[0049] In the above embodiment, the user selects the filter itself, but the filter selection receiving unit 221 may receive the filter selection in other ways. For example, a filter may be automatically selected according to predetermined criteria, such as a filter corresponding to a sample name entered by the user when analyzing the sample.

[0050] In the above embodiment, the use / non-use of the analysis filter is selected after selecting whether to use the measurement filter and performing sample measurement, but the use / non-use of the analysis filter may also be selected before measuring the sample. Also, in the above embodiment, the second analysis screen is displayed after sample measurement, and then the first analysis screen is displayed if the user selects to use the analysis filter, but if an analysis filter is selected before measuring the sample, the first analysis screen may be displayed after sample measurement, and then the second analysis screen may be displayed in response to a command from the user.

[0051] [Aspect] It will be appreciated by those skilled in the art that the above-described exemplary embodiments are specific examples of the following aspects.

[0052] (Section 1) An analytical device according to one aspect of the present invention comprises: a storage unit that stores information on measurement conditions and analysis methods for a plurality of known compounds, and information on a plurality of filters, each of which extracts a portion of the plurality of known compounds; A display unit; a measurement control unit that performs measurement based on the measurement conditions stored in the storage unit and acquires measurement data of the sample; a filter selection receiving unit that receives an input to select one of the plurality of filters as an analysis filter to be applied to the analysis of the measurement data of the sample; an analysis target compound extraction unit that extracts some of the plurality of known compounds as analysis target compounds using the analysis filter; a display control unit that displays, on the display unit, a first analysis screen that displays the measurement data of the target compound from among the measurement data of the sample, and a second analysis screen that displays all the measurement data; Equipped with.

[0053] The analytical device of paragraph 1 includes a memory unit that stores information on measurement conditions and analysis methods for multiple known compounds, as well as information on multiple filters for extracting some of the multiple known compounds. These filters may be created, for example, based on the results of previous analyses or the measurement and analysis results of real samples. These multiple filters may be created, for example, for each sample attribute or each sample analytical purpose. Alternatively, a filter may be created that, depending on the sample attribute (e.g., "plant"), extracts compounds from a compound database, excluding compounds unlikely to be contained in samples of that attribute (e.g., metabolites produced only by animals). In either case, a filter suitable for the sample attribute or analytical purpose can be selected from the multiple filters stored in the memory unit as the analysis filter.

[0054] When analyzing a sample, measurement is performed using the measurement conditions stored in the memory unit to obtain measurement data for the sample. The filter selection receiving unit receives, for example, a filter selection by a user. The filter selection receiving unit is not limited to one that receives a filter selection by a user, but may also be one that automatically selects a filter according to predetermined criteria, such as one that automatically selects a filter corresponding to a sample name entered by a user during sample analysis.

[0055] The generated measurement data of the target compounds is displayed on the display unit as a first analysis screen by the display control unit. Furthermore, all measurement data acquired by the measurement control unit is displayed on the display unit as a second analysis screen by the display control unit. The display control unit may switch between the first and second analysis screens on the display unit, or may display them side by side simultaneously. In the analytical device of paragraph 1, for example, a user can simply narrow down the compounds to be analyzed by simply selecting an analysis filter according to the analysis content of the sample, and the first analysis screen, displaying the measurement data of the target compounds, is displayed, allowing the user to easily analyze those compounds. Furthermore, measurement data other than the target compounds can also be confirmed on the second analysis screen.

[0056] (Section 2) 2. The analytical device according to claim 1, Some or all of the plurality of known compounds are metabolites, and the filter is created according to the attributes of the sample.

[0057] In the analytical device of the second paragraph, filters with different sample attributes are used as the multiple filters stored in the memory unit. The analytical device of the second paragraph can be suitably used in metabolomics, which analyzes metabolites contained in samples with various attributes, such as plants and animals.

[0058] (Section 3) In the analysis device according to claim 1 or 2, the filter selection receiving unit further receives an input for selecting one of the plurality of filters as a measurement filter to be applied to measurement of the sample; moreover, a measurement target compound extraction unit that extracts a part of the plurality of known compounds as a measurement target compound using the measurement filter; Equipped with The measurement control unit performs measurement using the measurement conditions for the compound to be measured stored in the storage unit, and acquires measurement data for the sample.

[0059] (Section 4) In the analyzer according to any one of items 1 to 3, The plurality of filters includes a first filter that extracts a portion of the plurality of known compounds stored in the memory unit, and a second filter that extracts a portion of the known compounds extracted by the first filter.

[0060] (Section 5) 4. The analytical device according to claim 3, the plurality of filters include a first filter that extracts a portion of the plurality of known compounds stored in the storage unit, and a second filter that extracts a portion of the known compounds extracted by the first filter; The filter selection receiving unit receives a selection of the first filter or the second filter as the analysis filter when the first filter is selected as the measurement filter, and receives a selection of the second filter as the analysis filter when the second filter is selected as the measurement filter.

[0061] In the analytical devices of paragraphs 3 and 5, the filter stored in the memory unit is used not only as an analytical filter but also as a measurement filter. In the analytical devices of paragraphs 3 and 5, by narrowing down the compounds to be measured using the first filter, it is possible to increase the measurement sensitivity and reproducibility of the measurement by lengthening the measurement time for each compound or shortening the measurement interval. Furthermore, in the analytical devices of paragraphs 4 and 5, the first filter and the second filter are provided in a hierarchical manner, so that a filter more suitable for the attributes of the sample and the purpose of the analysis can be used.

[0062] (Section 6) The analyzer according to any one of items 1 to 5, further comprising: an analysis target compound change unit that accepts addition and deletion of the analysis target compound; Equipped with The display control unit displays the measurement data of the target compound after the change received by the target compound change unit on the first analysis screen.

[0063] With the analytical equipment described in Section 6, if a compound is detected that was not expected to be contained in the sample before measurement and was not extracted by the analysis filter, it can be added to the compounds to be analyzed, and the measurement data for that compound can be easily confirmed on the first analysis screen.

[0064] (Section 7) The analyzer according to any one of items 1 to 6, further comprising: a filter creation unit that creates a new filter in response to input of information for identifying a filter and selection of a part of a plurality of known compounds stored in the storage unit, and stores the filter in the storage unit; Equipped with.

[0065] In the analytical device of item 7, the user can create a desired filter and add it to the compound database.

[0066] (Section 8) 8. The analytical device according to claim 7, The filter creation unit selects a part of the plurality of known compounds stored in the storage unit based on the results of identifying compounds contained in the sample by analyzing the measurement data of the sample acquired by the measurement control unit using the analysis method. It is something.

[0067] (Section 9) 9. The analytical device according to claim 8, The filter creation unit receives an input specifying a part of the identified compounds, and selects a part of the plurality of known compounds stored in the storage unit by excluding the specified compound from the identified compounds. It is something.

[0068] In the analytical device of paragraph 8, a filter can be added to the compound database based on the results of analyzing measurement data obtained by measuring a real sample. When the measurement control unit measures a real sample, it may measure all of the multiple compounds stored in the memory unit, or it may measure only a portion of the multiple compounds stored in the memory unit by using a measurement filter, for example. Furthermore, typically, analysis results are obtained for all of the measured compounds using the analysis method stored in the memory unit, but analysis results may also be obtained for only a portion of the measured compounds using the analysis method stored in the memory unit.

[0069] The analytical device of paragraph 8 typically creates a filter that extracts all compounds identified to be contained in the actual sample based on the analysis results, but a filter may be created that excludes some of the identified compounds, as in the analytical device of paragraph 9. The analytical device of paragraph 9 allows the user to specify compounds that are also detected in blank samples among the compounds detected in the measurement and analysis of the actual sample, and creates a filter that extracts compounds excluding the specified compounds from the identified compounds, thereby reducing the possibility of false positive results when measuring and analyzing a sample.

[0070] (Section 10) Another aspect of the present invention is a method for creating a filter for extracting some of a plurality of known compounds from a database storing information on measurement conditions and analysis methods for the plurality of known compounds as target compounds to be measured during sample measurement or target compounds to be analyzed during analysis of sample measurement data, the method comprising: collecting information on literature describing any of the plurality of known compounds; Based on the information described in the literature, known compounds described in the literature are associated with attributes of the sample; A filter is created that extracts known compounds associated with the selected attribute of the sample.

[0071] In the method of Section 10, a new filter can be created based on measurement results and analysis results published in literature such as papers. [Explanation of symbols]

[0072] 1...Gas chromatograph mass spectrometer 10...Measuring section (gas chromatograph mass spectrometry section) 20...Control and processing section 21...Storage section 211...Compound database 221...Filter selection reception unit 222...Measuring target compound extraction section 223...Extraction section for compounds to be analyzed 224...Measurement control unit 225...Analysis data generation unit 226...Display control unit 226…Display section 227...Analysis target compound change section 228...Filter creation section 25...Input section 26…Display section

Claims

1. a storage unit that stores information on measurement conditions and analysis methods for a plurality of known compounds, and information on a plurality of filters, each of which extracts a portion of the plurality of known compounds; A display unit; a measurement control unit that performs measurement based on the measurement conditions stored in the memory unit and acquires measurement data of the sample; a filter selection receiving unit that receives an input for selecting one of the plurality of filters as an analysis filter to be applied to an analysis of the measurement data of the sample; an analysis target compound extraction unit that extracts a part of the plurality of known compounds as an analysis target compound by the analysis filter; a display control unit that displays, on the display unit, a first analysis screen that displays the measurement data of the target compound among the measurement data of the sample, and a second analysis screen that displays all the measurement data; An analytical device comprising:

2. The analytical device according to claim 1 , wherein some or all of the plurality of known compounds are metabolites, and the filter is created in accordance with attributes of the sample.

3. the filter selection receiving unit further receives an input for selecting one of the plurality of filters as a measurement filter to be applied to the measurement of the sample; moreover, a measurement target compound extraction section for extracting a part of the plurality of known compounds as a measurement target compound by the measurement filter; Equipped with The measurement control unit performs a measurement using the measurement conditions of the target compound stored in the storage unit to obtain measurement data of the sample. The analytical device according to claim 1 or 2.

4. The plurality of filters includes a first filter that extracts a portion of the plurality of known compounds stored in the storage unit, and a second filter that extracts a portion of the known compounds extracted by the first filter. The analytical device according to claim 1 ,

5. the plurality of filters include a first filter that extracts a portion of the plurality of known compounds stored in the storage unit, and a second filter that extracts a portion of the known compounds extracted by the first filter; The filter selection receiving unit receives a selection of the first filter or the second filter as the analysis filter when the first filter is selected as the measurement filter, and receives a selection of the second filter as the analysis filter when the second filter is selected as the measurement filter. The analytical device according to claim 3 .

6. moreover, an analysis target compound change unit that accepts addition and deletion of the analysis target compound Equipped with The display control unit displays the measurement data of the changed target compound of analysis received by the target compound of analysis change unit on the first analysis screen. The analytical device according to claim 1 .

7. moreover, a filter creation section that creates a new filter in response to input of information for identifying a filter and selection of a part of a plurality of known compounds stored in the storage section, and stores the new filter in the storage section; The analysis device according to claim 1 , comprising:

8. The filter creation unit selects a part of the plurality of known compounds stored in the storage unit based on a result of identifying compounds contained in the sample by analyzing the measurement data of the sample acquired by the measurement control unit using the analysis method. The analytical device according to claim 7 .

9. The filter creation unit receives an input specifying a part of the identified compounds, and selects a part of the plurality of known compounds stored in the storage unit by excluding the specified compound from the identified compounds. The analytical device according to claim 8 .

10. A method for creating a filter for extracting some of a plurality of known compounds from a database storing information on measurement conditions and analysis methods for the plurality of known compounds as target compounds to be measured when a sample is measured or target compounds to be analyzed when measurement data of the sample is analyzed, comprising: Collecting information on literature describing any of the plurality of known compounds; Based on the information described in the literature, the known compounds described in the literature are associated with attributes of the sample; A filter is created to extract known compounds associated with the selected sample attribute. That is, how to create a filter.

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