Analytical 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

[0004] , , , , , ,

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

Background Art

[0002] Metabolomics is a technique for comprehensively analyzing the types and concentrations of various metabolites generated by vital activities, and is expected to be applied in various fields. For example, in the medical field, it is expected to be applied to the search for biomarkers for early disease detection and the identification of causative substances of diseases. In the food field, it can be applied to quality evaluation and prediction such as product comparison between manufacturers and origin comparison of raw materials, and the search for functional components.

[0003] One of the methods for analyzing metabolites in metabolomics is gas chromatography-mass spectrometry. In the analysis of metabolites using gas chromatography-mass spectrometry, a database recording information on the measurement conditions and analysis methods for each of a large number of known metabolites is used (for example, Non-Patent Document 1). The information on the measurement conditions includes, for example, the retention time of each metabolite and the information on the mass-to-charge ratio of the ions characterizing each metabolite. The information on the analysis methods includes, for example, the analysis parameters when creating a mass chromatogram or a total ion current chromatogram from the measurement data, extracting peaks from the chromatogram, and the information on the calibration curve for quantifying metabolites from the peak area. By using the information on the measurement conditions and analysis methods recorded in such a database, an analyst can comprehensively analyze various metabolites contained in a sample without considering the measurement conditions and analysis methods by himself / herself.

Prior Art Documents

Non-Patent Documents

[0004]

Non-Patent Document 1

[0005] Metabolomics encompasses a wide range of applications, and databases used in metabolome analysis, which comprehensively analyzes metabolites, contain information on numerous metabolites that can be found in samples with various attributes. Furthermore, as the scope of metabolomics expands, the number of metabolites registered in these databases is increasing. Therefore, while it is possible to comprehensively measure a large number of metabolites based on the measurement conditions registered in these databases, analyzing the vast amount of measurement data is time-consuming and labor-intensive.

[0006] The problem that this invention aims to solve is to provide a technology that allows for the simple analysis of compounds contained in a sample, even when the amount of information on measurement conditions and analysis methods for known compounds stored in a database is enormous. [Means for solving the problem]

[0007] The analytical apparatus according to the present invention, which was developed to solve the above problems, A storage unit that stores information on measurement conditions and analysis methods for multiple known compounds, and information on multiple filters, each of which extracts a portion of the multiple known compounds; Display unit and A measurement control unit that performs measurements based on the measurement conditions stored in the memory unit to acquire measurement data of a sample, A filter selection receiving unit that receives input to select one of the above-mentioned multiple filters as an analysis filter to be applied to the analysis of the measurement data of the sample, The analysis filter extracts a portion of the plurality of known compounds as target compounds for analysis, and The display unit includes a display control unit that displays a first analysis screen which displays the measurement data of the target compound from the measurement data of the sample, and a second analysis screen which displays all the measurement data. It is equipped with. [Effects of the Invention]

[0008] The analytical apparatus according to the present invention includes a storage unit that stores information on measurement conditions and analysis methods for multiple known compounds, as well as information on multiple filters for extracting a portion of the multiple known compounds. When analyzing a sample, measurement data for the sample is obtained by performing measurements based on the measurement conditions of the multiple known compounds stored in the storage unit. A filter selection reception unit accepts, for example, the selection of an analysis filter by the user, and an analysis target compound extraction unit extracts one or more known compounds (analyte compounds) corresponding to that analysis filter. The display control unit then displays a first analysis screen that displays the measurement data of the analysis target compounds and a second analysis screen that displays all the measurement data. The display control unit may switch between the first and second analysis screens on the display unit, or it may display the first and second analysis screens side by side simultaneously. The display of the first and second analysis screens is performed, for example, based on instructions from the user. In the analytical apparatus according to the present invention, for example, the user can simply select an analysis filter according to the content of the sample analysis to easily narrow down the compounds to be analyzed, and the first analysis screen displaying the measurement data of those analysis target compounds will be displayed, allowing those compounds to be easily analyzed. Furthermore, measurement data for compounds other than the target compound can be viewed on the second analysis screen as needed. [Brief explanation of the drawing]

[0009] [Figure 1] A diagram showing the main components of a gas chromatograph-mass spectrometer, which is one embodiment of the analytical apparatus according to the present invention. [Figure 2] An example of a compound database in this embodiment. [Figure 3] An example of filter information in this embodiment. [Figure 4] An example of the second analysis screen in this embodiment. [Figure 5] An example of the first analysis screen in this embodiment. [Figure 6] An example of a screen for adding excluded compounds to the compounds to be analyzed in this embodiment. [Figure 7] An example of the filter creation screen in this embodiment. [Figure 8] An example of the filter editing screen in this embodiment. [Modes for carrying out the invention]

[0010] An embodiment of the analytical apparatus according to the present invention will be described below with reference to the drawings. The analytical apparatus 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. By analyzing specific metabolites contained in biological samples, it can lead to the early detection of diseases, and by analyzing specific metabolites contained in food samples, it can be used to evaluate the quality of a product or identify its origin. S In this method, the metabolites to be measured are known compounds, and in many cases, the compounds to be analyzed are predetermined according to the attributes of the sample (e.g., the type of sample).

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

[0012] GC / MS / MS10 combines a gas chromatograph for separating various compounds contained in a sample with a mass spectrometer for sequentially analyzing the compounds separated by the gas chromatograph. In this embodiment, the mass spectrometer is a combination of a gas chromatograph and a mass spectrometer (such as a triple quadrupole mass spectrometer or an ion trap-time-of-flight mass spectrometer) that has a configuration capable of performing MS / MS measurements. In this embodiment, such a configuration is used for performing MRM measurements and MS / MS scan measurements, but if only SIM measurements or MS scan measurements are performed, a single quadrupole mass spectrometer or the like may be used.

[0013] In addition to the storage 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 essentially a personal computer, and each of the above functional blocks is realized by executing pre-installed software (programs) on the processor. Furthermore, the control and processing unit 20 is connected to an input unit 25 and a display unit 26.

[0014] The memory unit 21 stores a compound database (Compound DB) 211. An example of the compound database 211 is shown in FIG. 2. In the compound database 211, measurement information and analysis information are recorded for each of a large number of known metabolites (for example, 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, the retention time, the measurement mode (SIM, MS scan, MRM, MS / MS scan, etc.) in the mass spectrometry unit, and the mass-to-charge ratio of the ions (the mass-to-charge ratio at the time of SIM measurement, the range of the mass-to-charge ratio at the time of MS scan measurement, the combination of the mass-to-charge ratios of the MRM transitions at the time of MRM measurement, the range of the mass-to-charge ratio of the precursor ion and the mass-to-charge ratio of the product ion at the time of MS / MS measurement, etc.). Further, the analysis information includes identification conditions (the allowable range of the ratio of the measurement intensity of the quantitative ion to the measurement intensity of the confirmation ion at the time of SIM measurement, the allowable range of the ratio of the measurement intensity of the MRM transition for quantification to the measurement intensity of the MRM transition for confirmation at the time of MRM measurement, the threshold value of the degree of coincidence between the MS spectrum or MS / MS spectrum and the standard spectrum at the time of MS scan or MS / MS scan measurement, etc.), calibration curve data (the relationship between the peak intensity of the chromatogram and the quantitative value, etc.), and information on standard mass spectra (MS spectrum, MS / MS spectrum, etc.).

[0015] The compound database 211 also has filter information. The filter information extracts the measurement target compound and / or analysis target compound related to the sample of the attribute from among the large number of compounds recorded in the compound database 211 according to the attribute of the sample. The attributes of the sample are hierarchically provided, such as a major classification such as Attribute A, Attribute B, Attribute C, etc., a medium classification such as Attribute A-1, Attribute A-2, Attribute A-3, etc., and a minor classification such as Attribute A-1-1, etc.

[0016] Fig. 3 shows an example of filter information. In this example, the attributes of the sample are represented in three hierarchies, but the number of hierarchies can be changed as appropriate. Also, instead of providing a hierarchical structure, only those corresponding to the above major classifications (such as Attribute A, Attribute B, Attribute C, etc.) may be used. The major classifications are, for example, plants, animals, etc. The middle classifications located under plants are, for example, wheat, barley, rice, soybeans, etc. The minor classifications located under wheat are, for example, wheat produced in Hokkaido, wheat produced in the United States, etc. The filter with a hierarchical structure is configured such that the lower-level filters extract a smaller number of compounds (metabolites). For example, the filter for wheat, which is a middle classification, is configured to extract a part of the compounds (metabolites) extracted by the filter for plants, 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 the execution of analysis, the filter selection reception unit 221 displays a screen for selecting the use / non-use of the measurement filter on the display unit 26. If the use of the measurement filter is selected on this screen, the process then proceeds to the selection screen for the measurement filter. The flow when using the 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, since no measurement filter is used, it reads the measurement information for each compound included in the compound database 211 and creates a batch file to execute them. Note that if there are many compounds to be measured, it may not be possible to measure all of them at once. For example, if there are many compounds with the same retention time, many compounds will be measured sequentially in the same time period, and the time interval between measurements of these compounds will become long. As a result, the number of measurement points that make up the peak of the mass chromatogram may be insufficient, which may lead to poor peak reproducibility. Alternatively, if the time interval between measurements of each compound is shortened to ensure that the number of measurement points that make up the peak of the mass chromatogram is sufficient, the measurement time per compound will be short, which may lead to poor sensitivity. Therefore, the measurement control unit 224 creates multiple method files as needed, in accordance with predetermined conditions (for example, the number of compounds to be measured in the same time period does not exceed a predetermined upper limit), and creates a batch file to obtain measurement data for all compounds through multiple measurements.

[0020] After the batch file is created, when the user commands the start of measurement, the measurement control unit 224 sequentially measures the compounds contained in the sample (in this case, all compounds listed in the compound database 211). The data obtained from the measurement is sequentially stored in the storage unit 21.

[0021] After the measurement is complete, 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. Figure 4 shows an example of the second analysis screen. In this example screen, a list of measured compounds (all compounds included in the compound database 211, since no measurement filter is used here) is displayed, and below that, the measurement data for each compound is displayed. For example, for compounds that have undergone MRM or SIM measurement, a mask chromatogram is displayed as the measurement data. Also, for compounds that have undergone MS scan measurement or MS / MS scan measurement, a total ion current chromatogram is displayed as the measurement data. The user can check whether a compound is included in the sample by looking at whether or not peaks appear in the mask chromatogram or total ion current chromatogram, which are the measurement data for each compound displayed on this screen. From the example screen in Figure 4, it can be seen that compound 3 is included in the sample, and compounds 1, 2, 5, and 6 are not included in the sample.

[0022] When the display control unit 226 displays the second analysis screen on the display unit 26, the filter selection reception unit 221 displays a screen on the display unit 26 allowing the user to select whether or not to use the analysis filter. If the user selects to use the analysis filter, the filter selection reception unit 221 displays a screen on the display unit 26 allowing the user to select the analysis filter to use. Once the user selects any of the analysis filters, the filter selection reception unit 221 determines the selected filter to be the analysis filter.

[0023] Once the analysis filter is determined, the compound extraction unit 223 extracts some of the numerous compounds included in the compound database 211 as compounds to be analyzed, according to the content of the selected analysis filter. For example, if attribute A-1-1 is selected, compounds 3, 7, 13, 18, etc., will be extracted as compounds to be analyzed. If no analysis filter is used, the measurement data of all compounds included 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 before, so the explanation is omitted.

[0024] Once the analyte compound extraction unit 223 extracts the analyte compound, the analysis data generation unit 225 analyzes the measurement data of the analyte compound from the measurement data obtained by the measurement using the analysis information of that compound. For example, for a compound that has undergone MRM measurement, peaks are extracted from the mass chromatogram obtained from the measurement data of the quantitative MRM transition and the confirmation MRM transition, and the ratio of the mass peak area of ​​the quantitative MRM transition to the mass peak area of ​​the confirmation MRM transition is calculated. Then, it is determined whether or not that ratio is within the acceptable range defined as an identification condition. In addition, the peak area of ​​the mass chromatogram of the quantitative MRM transition is compared with calibration curve information to calculate the quantitative value. Alternatively, for example, for a compound that has undergone MS / MS scan measurement, peaks are extracted from the total ion current chromatogram, and the MS / MS spectrum obtained at the time of the peak top is compared with the standard spectrum, and it is determined whether or not the degree of agreement exceeds a predetermined threshold. Then, the peak area of ​​the mass peaks in the total ion current chromatogram is compared with the calibration curve information to calculate the quantitative value.

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

[0026] In this embodiment, based on user instructions, the display control unit 226 displays a first analysis screen that displays measurement data and analysis results for the target compound, and a second analysis screen that displays measurement data for all measured compounds. In this embodiment, the display control unit 226 initially displays the second analysis screen and switches to the first analysis screen when the user selects an analysis filter. However, the display configuration of the first and second analysis screens can be changed as appropriate. For example, the display control unit 226 may be configured to automatically switch the display of the first and second analysis screens at regular time intervals. Alternatively, the first and second analysis screens may be displayed side by side simultaneously.

[0027] On the second analysis screen, if significant measurement data is found for a compound that was not expected to be present in the sample before measurement, for example, that compound can be individually added to the compounds to be analyzed. When the user instructs to change the compounds to be analyzed, the compounds to be analyzed change unit 227 displays a list of compounds included in the compound database 211, including the compounds to be analyzed and other compounds (excluded compounds). The user can add a compound to be analyzed by selecting one of the excluded compounds from this list and performing a predetermined operation to add it to the compounds to be analyzed. Figure 6 shows an example of adding compound 5, which is an excluded compound, to the compounds to be analyzed. It is also possible to change a compound to be analyzed to an excluded compound. Compounds added to the compounds to be analyzed will be displayed on the first analysis screen thereafter. Compounds removed from the compounds to be analyzed will no longer be displayed on the first analysis screen thereafter.

[0028] In this example, by using an analysis filter, a portion of the compounds included in the compound database 211 are extracted as target compounds for analysis, and only the measurement data and analysis data of those target compounds are displayed on the first analysis screen, making it easy to analyze the target compound. Furthermore, by checking the second analysis screen, it is possible to check the measurement data of compounds that were not expected to be present in the sample before measurement. In addition, such compounds can be individually added to the target compounds for analysis using the target compound modification unit 227.

[0029] Next, we will explain an example where the user chooses to use a measurement filter. When the user chooses to use a measurement filter, the filter selection reception unit 221 displays a screen on the display unit 26 prompting the user to select the measurement filter to use. Once the user selects and confirms one of the measurement filters, the filter selection reception unit 221 confirms the selected filter as the measurement filter.

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

[0031] Next, the measurement control unit 224 reads a method file containing the measurement conditions for the sample and creates a batch file. In this example, since a measurement filter is used, it reads 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 the batch file is created, when the user instructs the measurement to start, the measurement control unit 224 sequentially measures the target compounds contained in the sample. The data acquired through the measurement is sequentially stored in the storage unit 21.

[0033] After the measurement is complete, the display control unit 226 first displays the measurement data of the compound 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 target compound 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 reception unit 221 displays a screen on the display unit 26 prompting the user to select an analysis filter. At this time, the screen displays filters that are the same as the measurement filter, or filters located at a lower level, as selectable filters. For example, if the measurement filter is attribute A, then the selectable analysis filters displayed will be attribute A, attribute A-1, attribute A-1-1, attribute A-2, attribute A-3, etc. Once the user selects and confirms an analysis filter from these, the filter selection reception unit 221 confirms the selected filter as the analysis filter.

[0035] Once the analysis filter is determined, the analysis target compound extraction unit 223 extracts a portion of the compounds included in the compound database 211 as analysis target compounds according to the content of the analysis filter. For example, if the analysis filter is attribute A-1-1, compounds 3, 7, 13, 18, etc., are extracted as analysis target compounds.

[0036] Once the compounds to be analyzed are extracted, the analysis data generation unit 225 reads the measurement data for the compounds to be analyzed (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] Once analysis data is generated for the target compound, the display control unit 226 displays the measurement data and analysis data for the target compound as the first analysis screen on the display unit 26. In this example as well, the user can add or delete target compounds as needed.

[0038] In this example, by using a measurement filter, only a portion of the compounds included in the compound database 211 are extracted as target compounds for measurement. This reduces the number of compounds measured compared to measuring all compounds in the compound database 211. Therefore, the measurement time can be shortened. Alternatively, the measurement time for each compound can be increased to improve measurement sensitivity, or the measurement interval can be shortened to improve the reproducibility of the measurement. In this example, the analysis filter extracts a portion of the target compounds for measurement as target compounds for analysis, and only the measurement data and analysis data for those target compounds are displayed on the first analysis screen. This makes it easy to check the measurement data and analysis results of the target compounds (compounds 3, 7, 13, 18, etc.). Furthermore, by checking the second analysis screen, it is possible to check the measurement data of compounds that were not initially included in the analysis (compounds 2, 5, 6, 10-12, 14, etc.) to confirm whether or not these compounds are included in the sample.

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

[0040] The user collects information from literature, such as papers, describing compounds included in the compound database 211. They then verify which samples the compounds are reported in and associate each compound with the sample's attributes. This allows, for example, the user to obtain information associating compounds 1, 5-9, 13, and 15 with a sample of attribute Z.

[0041] Subsequently, when the user instructs the creation of a filter, the filter creation unit 228 displays a screen on the display unit 26 for entering the filter name to be added (information identifying the filter, such as the attributes of the sample). Once the user enters the filter name, the filter creation unit 228 displays a list of compounds included in the compound database 211, along with checkboxes. Figure 7 shows an example. When the user selects and confirms the checkboxes for compounds from the displayed compounds that were included in the sample with the relevant attributes based on information obtained from literature, a filter is created that associates the filter name entered by the user (the attributes of the sample) with the selected compounds.

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

[0043] The compounds detected from a sample through measurement and analysis may include compounds that are also detected in blank samples. If such compounds are extracted as target compounds for measurement or analysis, it may lead to false positive results when measuring and analyzing the actual sample. Therefore, it is preferable to exclude such compounds from the analysis, even if they are detected in the sample. Accordingly, 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 the compounds to be deleted. When the user specifies the compounds to be deleted, the filter creation unit 228 deletes the compounds specified by the user from the list of compounds identified as being contained in the sample and creates a new filter.

[0044] Furthermore, filters already saved in the compound database 211 can be edited. 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 edit. Once the user selects a filter, a list of compounds associated with that filter is displayed. When the user reviews this list, selects compounds that may cause false positives, and decides to delete them, the filter creation unit 228 deletes the selected compounds, updates the filter information, and saves it in the compound database 211. Figure 8 shows an example of the filter editing screen.

[0045] The above examples are merely illustrative and can be modified as appropriate in accordance with the spirit of the present invention. In the above examples, the compound database 211 was used as a database of metabolites, but the same can be used when analyzing known compounds other than metabolites.

[0046] The above example uses a gas chromatograph-mass spectrometer 1, but compounds contained in a sample can also be measured using other analytical instruments. In that case, a compound database prepared in advance for that analytical instrument should be used.

[0047] The above examples describe preferred embodiments, and it is not necessary for the present invention to include all of the components described in the above examples. For example, the present invention can be carried out even with an apparatus that does not have a target compound extraction unit 222, an analysis target compound changing unit 227, and a filter creation unit 228.

[0048] In the above embodiment, a case was described in which the measurement data of the target compound is analyzed and the results are displayed on the first screen. However, it is also possible to display only the measurement data of the target compound on the first screen without analyzing the measurement data. In that case, for example, analysis processing such as determining quantitative values ​​based on additional instructions from the user may be performed, and the analysis data generation unit 225 may not be provided.

[0049] In the above embodiment, the user selected the filter itself, but the filter selection receiving unit 221 may accept filter selection by other means. For example, it may automatically select a filter according to predetermined criteria, such as automatically selecting a filter corresponding to a sample name entered by the user during sample analysis.

[0050] In the above embodiment, the system is configured to select whether or not to use the measurement filter and then perform the measurement of the sample before selecting whether or not to use the analysis filter. However, the system may also select whether or not to use the analysis filter before measuring the sample. Furthermore, in the above embodiment, the system is configured to display the second analysis screen after measuring the sample, and then display the first analysis screen if the user selects to use the analysis filter. However, if the analysis filter is selected before measuring the sample, the system may display the first analysis screen after measuring the sample, and then display the second analysis screen upon instruction from the user.

[0051] [Pattern] Those skilled in the art will understand that the above-described exemplary embodiments are specific examples of the following embodiments.

[0052] (Section 1) An analytical apparatus according to one aspect of the present invention is: A storage unit that stores information on measurement conditions and analysis methods for multiple known compounds, and information on multiple filters, each of which extracts a portion of the multiple known compounds; Display unit and A measurement control unit that performs measurements based on the measurement conditions stored in the memory unit to acquire measurement data of a sample, A filter selection receiving unit that receives input to select one of the above-mentioned multiple filters as an analysis filter to be applied to the analysis of the measurement data of the sample, The analysis filter extracts a portion of the plurality of known compounds as target compounds for analysis, and The display unit includes a display control unit that displays a first analysis screen which displays the measurement data of the target compound from the measurement data of the sample, and a second analysis screen which displays all the measurement data. It is equipped with.

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

[0054] When analyzing a sample, measurement data is obtained by performing measurements using the measurement conditions stored in the memory unit. The filter selection reception unit accepts, for example, the user's selection of a filter. The filter selection reception unit is not limited to accepting the user's selection of a filter; it may also automatically select a filter according to predetermined criteria, such as automatically selecting a filter corresponding to the sample name entered by the user during sample analysis.

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

[0056] (Section 2) In the analytical apparatus described in paragraph 1, Some or all of the aforementioned known compounds are metabolites, and the filter is prepared according to the attributes of the sample.

[0057] In the analytical apparatus described in paragraph 2, multiple filters with different sample attributes are used as storage units. The analytical apparatus described in paragraph 2 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 analytical apparatus described in paragraph 1 or 2, The filter selection receiving unit further receives input to select one of the plurality of filters as the measurement filter to be applied to the measurement of the sample. moreover, The measurement filter extracts a portion of the plurality of known compounds as the target compound for measurement. Equipped with, The measurement control unit performs a measurement using the measurement conditions for the target compound stored in the storage unit to obtain measurement data for the sample.

[0059] (Section 4) In the analytical apparatus described in any of paragraphs 1 to 3, The plurality of filters include 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) In the analytical apparatus described in paragraph 3, The plurality of filters include 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. When the first filter is selected as the measurement filter, the filter selection receiving unit selects the analysis filter as The aforementioned The system accepts the selection of either the first filter or the second filter, and if the second filter is selected as the measurement filter, it accepts the selection of the second filter as the analysis filter.

[0061] In the analytical apparatuses described in paragraphs 3 and 5, the filters stored in the memory unit are used not only as analytical filters but also as measurement filters. In the analytical apparatuses described in paragraphs 3 and 5, by narrowing down the compounds to be measured using the first filter, the measurement time for each compound can be increased or the measurement interval shortened, thereby improving the measurement sensitivity and reproducibility of the measurement. Furthermore, in the analytical instruments described in paragraphs 4 and 5, the first and second filters are arranged hierarchically, allowing the use of a filter more suitable for the sample's attributes and the purpose of the analysis.

[0062] (Section 6) In the analytical apparatus described in any of paragraphs 1 to 5, further, The analysis target compound modification unit accepts additions and deletions of the aforementioned analysis target compounds. Equipped with, The display control unit displays the measurement data of the modified target compound, received by the target compound change unit, on the first analysis screen.

[0063] In the analytical device described in Section 6, if a compound that was not expected to be present in the sample before measurement and was not extracted by the analytical filter is detected, it can be added to the target compound for analysis, allowing for easy confirmation of the measurement data for that compound on the first analysis screen.

[0064] (Section 7) In the analytical apparatus described in any of paragraphs 1 to 6, further, A filter creation unit inputs information to identify a filter and creates a new filter based on the selection of some of the known compounds stored in the storage unit, and stores it in the storage unit. It is equipped with.

[0065] In the analytical apparatus described in paragraph 7, the user can create a desired filter and add it to the compound database.

[0066] (Section 8) In the analytical apparatus described in paragraph 7, The filter creation unit selects a portion of a 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.

[0067] (Section 9) In the analytical apparatus described in paragraph 8, The filter creation unit receives input specifying a portion of the identified compounds, and selects a portion of the multiple known compounds stored in the storage unit by excluding the specified compounds from the identified compounds. It is.

[0068] In the analytical apparatus described in paragraph 8, filters can be added to the compound database based on the results of analyzing measurement data obtained from the measurement of actual samples. When the measurement control unit measures an actual 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, etc. Typically, analysis results are obtained for all of the measured compounds using the analysis methods stored in the memory unit, but analysis results may also be obtained for only a portion of the measured compounds using the analysis methods stored in the memory unit.

[0069] In the analytical apparatus described in paragraph 8, a filter is typically created to extract all compounds identified as being present in the actual sample based on the above analysis results. However, as in the analytical apparatus described in paragraph 9, a filter may be created that excludes some of the identified compounds. In the analytical apparatus described in paragraph 9, the user is asked to specify compounds that are also detected in the blank sample among the compounds detected in the measurement and analysis of the actual sample. By creating a filter that extracts the compounds excluding the specified compounds from the identified compounds, the possibility of producing false positive results when measuring and analyzing the sample can be reduced.

[0070] (Section 10) Another aspect of the present invention is a method for creating a filter for extracting a portion of a plurality of known compounds from a database storing information on measurement conditions and analysis methods for a plurality of known compounds, to be used as the target compounds for measurement when measuring a sample or as the target compounds for analysis when analyzing the measurement data of a sample, We collect information from literature describing any of the aforementioned known compounds. Based on the information described in the aforementioned document, the known compounds described in the document are associated with the attributes of the sample. This involves creating a filter that extracts known compounds associated with the selected attributes of the sample.

[0071] The method described in paragraph 10 allows for the creation of new filters based on measurement and analysis results published in academic papers and other literature. [Explanation of symbols]

[0072] 1…Gas chromatograph-mass spectrometer 10…Measurement section (gas chromatograph-mass spectrometry section) 20…Control and Processing Unit 21...Storage section 211... Compound Database 221...Filter selection reception section 222... Extraction section for the compound to be measured 223...Extraction section for the compound to be analyzed 224...Measurement and Control Unit 225... Analysis Data Generation Unit 226... Display control Department 2 27…Changed part of the compound to be analyzed 228...Filter creation section 25...Input section 26…Display section

Claims

1. A storage unit that stores information on the measurement conditions and analysis methods for each of several known compounds expected to be contained in the sample, and information on several filters, each of which extracts a portion of the said known compounds. Display unit and A measurement control unit that performs measurements based on the measurement conditions stored in the memory unit to acquire measurement data of a sample, A filter selection receiving unit that receives input to select one of the above-mentioned multiple filters as an analysis filter for extracting a portion of the above-mentioned multiple known compounds as compounds to be analyzed, An analysis data generation unit generates analysis data by performing quantitative or qualitative analysis on measurement data obtained by measurement using measurement conditions corresponding to the target compound extracted by the analysis filter input to the filter selection reception unit, using an analysis method corresponding to the target compound. The display unit includes a display control unit that displays a first analysis screen showing measurement data obtained by measurement using measurement conditions corresponding to the target compound, and a second analysis screen showing all measurement data. An analytical device equipped with the following features.

2. The analytical apparatus according to claim 1, wherein some or all of the aforementioned known compounds are metabolites, and the filter is prepared according to the attributes of the sample.

3. A storage unit that stores information on the measurement conditions and analysis methods for each of a plurality of known compounds that are expected to be contained in the sample, and information on a plurality of filters, each of which extracts a portion of the plurality of known compounds, Display unit and A measurement control unit that performs measurements based on the measurement conditions stored in the memory unit to acquire measurement data of a sample, A filter selection receiving unit that receives input to select one of the above-mentioned multiple filters as an analysis filter for extracting a portion of the above-mentioned multiple known compounds as compounds to be analyzed, An analysis data generation unit generates analysis data by performing an analysis using an analysis method corresponding to the target compound, on measurement data obtained by measurement using measurement conditions corresponding to the target compound extracted by the analysis filter input to the filter selection reception unit, The display unit includes a display control unit that displays a first analysis screen showing measurement data obtained by measurement using measurement conditions corresponding to the target compound, and a second analysis screen showing all measurement data. Equipped with, The filter selection receiving unit further receives input to select one of the plurality of filters as a measurement filter for extracting a portion of the plurality of known compounds as the target compounds for measurement. The measurement control unit performs a measurement using the measurement conditions corresponding to the target compound extracted by the measurement filter input to the filter selection reception unit, which are stored in the storage unit, and acquires measurement data of the sample. It is, The aforementioned compound to be measured includes the aforementioned compound to be analyzed. It is an analytical device.

4. 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 analytical apparatus according to any one of claims 1 to 3.

5. The plurality of filters include 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. The filter selection receiving unit accepts the selection of either the first filter or the second filter as the analysis filter when the first filter is selected as the measurement filter, and accepts the selection of the second filter as the analysis filter when the second filter is selected as the measurement filter. The analytical apparatus according to claim 3.

6. moreover, The analysis target compound modification unit accepts additions and deletions of the aforementioned analysis target compounds. Equipped with, The display control unit displays the measurement data of the modified target compound, received by the analysis target compound modification unit, on the first analysis screen. The analytical apparatus according to any one of claims 1 to 5.

7. moreover, A filter creation unit creates a new filter in which the filter identification information is associated with the selected known compounds, in response to the input of information identifying the filter and the selection of some of the multiple known compounds stored in the storage unit, and stores it in the storage unit. The analytical apparatus according to any one of claims 1 to 6, comprising:

8. A storage unit that stores information on the measurement conditions and analysis methods for each of a plurality of known compounds that are expected to be contained in the sample, and information on a plurality of filters, each of which extracts a portion of the plurality of known compounds, Display unit and A measurement control unit that performs measurements based on the measurement conditions stored in the memory unit to acquire measurement data of a sample, A filter selection receiving unit that receives input to select one of the above-mentioned multiple filters as an analysis filter for extracting a portion of the above-mentioned multiple known compounds as compounds to be analyzed, An analysis data generation unit generates analysis data by performing an analysis using an analysis method corresponding to the target compound, on measurement data obtained by measurement using measurement conditions corresponding to the target compound extracted by the analysis filter input to the filter selection reception unit, The display unit includes a display control unit that displays a first analysis screen that displays measurement data obtained by measurement using measurement conditions corresponding to the target compound, and a second analysis screen that displays all measurement data. A filter creation unit creates a new filter in which the filter identification information is associated with the selected known compounds, in response to the input of information identifying the filter and the selection of some of the multiple known compounds stored in the storage unit, and stores it in the storage unit. Equipped with, The filter creation unit selects a portion of a 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 an analytical device.

9. The filter creation unit receives input specifying a portion of the identified compounds, and selects a portion of the multiple known compounds stored in the storage unit by excluding the specified compounds from the identified compounds. The analytical apparatus according to claim 8.

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