Analysis data processing device, analysis device, analysis data processing method, and analysis program

Abstract

This analysis data processing device comprises: an information generation unit for generating first information indicating whether a sample contains a first substance to be analyzed on the basis of first data in which the first substance is associated with a plurality of second substances included in the first substance or generated by decomposition or reaction of the first substance and on the basis of second data obtained by detection of the second substances in analysis of the sample; and an output control unit for outputting the first information along with information relating to the detected second substances.

Description

[Technical Field]

[0001] The present invention relates to an analytical data processing device, an analytical device, an analytical data processing method, and an analysis program. [Background technology]

[0002] When determining whether a sample contains a target substance, the sample is analyzed to detect multiple different substances derived from the target substance. In particular, polymers are difficult to detect directly due to their high molecular weight and poor solubility, so products resulting from the decomposition or reaction of the polymer are detected. Non-Patent Documents 1, 2, and 3 use pyrolysis chromatography / mass spectrometry to detect multiple different substances produced by the pyrolysis of polymers.

[0003] In this way, when obtaining information on whether a sample contains a target substance from the detection results of multiple different substances, data analysis is performed on a case-by-case basis by an analyst based on their knowledge of the substance, etc. This can require time and effort. [Prior art documents] [Non-patent literature]

[0004] [Non-Patent Document 1] Fischer M, Scholz-Bottcher M. "Simultaneous Trace Identification and Quantification of Common Types of Microplastics in Environmental Samples by Pyrolysis-Gas Chromatography-Mass Spectrometry" Environmental Science & Technology, (USA), American Chemical Society, May 2, 2017, Volume 51, Issue 9, pp.5052-5060 [Non-patent document 2] Duemichen E, Eisentraut P, ​​Celina M, Braun U. "Automated Thermal Extraction-Desorption Gas Chromatography Mass Spectrometry: A Multifunctional Tool for Comprehensive Characterization of Polymers and Their Degradation Products" Journal of Chromatography A, (Netherlands), Elsevier, May 10, 2019, Volume 1592, pp.133-142 [Non-patent document 3] Zeng WR, Chow WK, Yao B. "Chemical Kinetics And Mechanism Of Polystyrene Thermal Decomposition", [online], 2007, International Association for Fire Safety Science, [Retrieved May 26, 2020], Internet<URL: https: / / www.iafss.org / publications / aofst / 7 / 128#> Summary of the Invention [Problem to be solved by the invention]

[0005] When the presence or absence of a substance to be analyzed in a sample is based on the detection of multiple different substances derived from the substance, it is desirable to efficiently provide information about the presence or absence of the substance to be analyzed in a sample. [Means for solving the problem]

[0006] A first aspect of the present invention provides an information generating unit that generates first information about whether a sample contains a first substance to be analyzed, based on first data in which a first substance and a plurality of second substances that are contained in the first substance or that are generated by decomposition or reaction of the first substance are associated with each other, and second data obtained by detecting the second substance in an analysis of the sample, and an output control unit that outputs the first information together with information about the detected second substance, wherein in the first data, an identifier of the first substance is associated with each of the identifiers of the plurality of second substances. The information generating unit generates the first information indicating that the first substance to be analyzed is contained in the sample when a predetermined number of the plurality of second substances associated with the first substance to be analyzed are detected. , relates to an analytical data processing device. A second aspect of the present invention relates to an analytical data processing device comprising: an information generation unit that generates first information regarding whether a sample contains a first substance to be analyzed based on first data in which a first substance and a plurality of second substances contained in the first substance or produced by decomposition or reaction of the first substance are associated with each other; and second data obtained by detecting the second substances in an analysis of the sample; and an output control unit that outputs the first information together with information about the detected second substances, wherein in the first data, an identifier of the first substance is associated with each identifier of the plurality of second substances, and the information generation unit generates the first information indicating that the first substance to be analyzed is contained in the sample when a specific substance is detected among the plurality of second substances associated with the first substance to be analyzed, or when the specific substance is detected in a predetermined proportion. A third aspect of the present invention relates to an analytical data processing device comprising: an information generation unit that generates first information regarding whether a sample contains a first substance to be analyzed based on first data in which a first substance and a plurality of second substances contained in the first substance or produced by decomposition or reaction of the first substance are associated with each other; and second data obtained by detecting the second substances in an analysis of the sample; and an output control unit that outputs the first information together with information about the detected second substances, wherein in the first data, an identifier of the first substance is associated with an identifier of each of the plurality of second substances, and the information generation unit generates the first information indicating that the first substance to be analyzed is contained in the sample when at least one of the concentrations, detection intensities, relative amounts of the concentrations, and relative amounts of the detection intensities of the plurality of second substances associated with the first substance to be analyzed is within a predetermined range. A fourth aspect of the present invention relates to an analytical data processing device comprising: an information generation unit that generates first information regarding whether a sample contains a first substance to be analyzed, based on first data in which a first substance and a plurality of second substances that are contained in the first substance or are produced by decomposition or reaction of the first substance are associated with each other, and second data obtained by detecting the second substances in an analysis of the sample; and an output control unit that outputs the first information together with information about the detected second substances, wherein in the first data, an identifier of the first substance is associated with each identifier of the plurality of second substances, and when the plurality of first substances are associated with a common second substance, the information generation unit selects some of the plurality of first substances as the first substances contained in the sample, and the information generation unit selects the first substance contained in the sample from the plurality of first substances based on the number or proportion of the detected second substances in the plurality of second substances associated with each of the plurality of first substances. A fifth aspect of the present invention relates to an analytical data processing device comprising: an information generation unit that generates first information regarding whether a sample contains a first substance to be analyzed based on first data in which a first substance and a plurality of second substances that are contained in the first substance or are produced by decomposition or reaction of the first substance are associated with each other, and second data obtained by detecting the second substances in an analysis of the sample; and an output control unit that outputs the first information together with information about the detected second substances, wherein in the first data, an identifier of the first substance is associated with each identifier of the plurality of second substances, and the information generation unit generates the first information indicating that the first substance to be analyzed is contained in the sample when a predetermined number of conditions out of a plurality of conditions are satisfied for the results of the analysis of the plurality of second substances associated with the first substance to be analyzed. A sixth aspect of the present invention relates to an analytical data processing device comprising: an information generation unit that generates first information regarding whether a sample contains a first substance to be analyzed based on first data in which a first substance and a plurality of second substances contained in the first substance or produced by decomposition or reaction of the first substance are associated with each other, and second data obtained by detecting the second substance in an analysis of the sample; and an output control unit that outputs the first information together with information about the detected second substance, wherein in the first data, an identifier of the first substance is associated with each identifier of the plurality of second substances, and the output control unit controls a display device to switch between a display in which one first substance is associated with a plurality of second substances and a display in which one second substance is associated with a plurality of first substances. A seventh aspect of the present invention relates to an analytical data processing device comprising: an information generation unit that generates first information regarding whether a sample contains a first substance to be analyzed based on first data in which a first substance and a plurality of second substances contained in the first substance or produced by decomposition or reaction of the first substance are associated with each other, and second data obtained by detecting the second substances in an analysis of the sample; and an output control unit that outputs the first information together with information about the detected second substances, wherein in the first data, an identifier of the first substance is associated with each identifier of the plurality of second substances, and the output control unit displays on a display device, for each of the first substances, the number of the plurality of second substances detected among the corresponding plurality of second substances. An eighth aspect of the present invention relates to an analytical data processing device comprising: an information generation unit that generates first information regarding whether a sample contains a first substance to be analyzed based on first data in which a first substance and a plurality of second substances contained in the first substance or produced by decomposition or reaction of the first substance are associated with each other; and second data obtained by detecting the second substances in an analysis of the sample; and an output control unit that outputs the first information together with information about the detected second substances, wherein in the first data, an identifier of the first substance is associated with an identifier of each of the plurality of second substances, and the output control unit displays, on a display device, at least one of the sum or average of the concentrations of the plurality of second substances detected in the analysis and the sum or average of the detection intensities of the plurality of second substances, together with the first information. A ninth aspect of the present invention relates to an analytical data processing device comprising: an information generation unit that generates first information regarding whether a sample contains a first substance to be analyzed based on first data in which a first substance and a plurality of second substances contained in the first substance or produced by decomposition or reaction of the first substance are associated with each other, and second data obtained by detecting the second substances in an analysis of the sample; and an output control unit that outputs the first information together with information about the detected second substances, wherein in the first data, an identifier of the first substance is associated with each identifier of the plurality of second substances, and the output control unit displays a notification on a display device to prompt a user to make a confirmation if, in the analysis, some of the plurality of second substances associated with the first substance to be analyzed are detected and the remaining some of the second substances are not detected. The present invention 10 The first aspect is Any one of the following up to No. 9 The present invention relates to an analytical device including the analytical data processing device of the above aspect. The present invention 11 This embodiment includes generating first information on whether a sample contains a first substance to be analyzed based on first data in which a first substance and a plurality of second substances contained in the first substance or generated by decomposition or reaction of the first substance are associated with each other, and second data obtained by detecting the second substance in an analysis of the sample, and outputting the first information together with information on the detected second substance, wherein in the first data, an identifier of the first substance is associated with each of the identifiers of the plurality of second substances. generating the first information includes generating the first information indicating that the first substance to be analyzed is contained in the sample when a predetermined number of the plurality of second substances associated with the first substance to be analyzed are detected. , regarding methods for processing analytical data. The present invention 12In this embodiment, a computer is caused to perform an information generation process of generating first information on whether a sample contains a first substance to be analyzed, based on first data in which a first substance and a plurality of second substances contained in the first substance or generated by decomposition or reaction of the first substance are associated with each other, and second data obtained by detecting the second substance in an analysis of the sample, and an output control process of outputting the first information together with information on the detected second substance, and the first data in which an identifier of the first substance is associated with each of the identifiers of the plurality of second substances. The information generation process includes generating the first information indicating that the first substance to be analyzed is contained in the sample when a predetermined number of the plurality of second substances associated with the first substance to be analyzed are detected. Regarding analysis programs. [Effects of the Invention]

[0007] According to the present invention, when the presence or absence of a substance to be analyzed in a sample is determined based on the detection of multiple different substances derived from the substance, information as to whether the substance to be analyzed is contained in the sample can be efficiently provided. [Brief explanation of the drawings]

[0008] [Figure 1] FIG. 1 is a conceptual diagram showing the configuration of an analysis device according to one embodiment. [Figure 2] FIG. 2 is a conceptual diagram illustrating the configuration of the information generating unit of the analysis device of one embodiment. [Figure 3] FIG. 3 is a table showing the contents of a substance database according to one embodiment. [Figure 4] FIG. 4 is a table showing the determination results according to one embodiment. [Figure 5] FIG. 5 is a flowchart showing the flow of an analysis method according to one embodiment. [Figure 6A] FIG. 6A is a diagram showing an example of a screen element according to a modified example. [Figure 6B] FIG. 6B is a diagram showing an example of a screen element according to a modified example. [Figure 7] FIG. 7 is a table showing the contents of a substance database according to a modified example. [Figure 8] FIG. 8 is a table showing the determination results according to the modified example. [Figure 9] FIG. 9 is a table showing details of the determination results according to the modified example. [Figure 10A] FIG. 10A is a table showing the contents of a substance database according to a modified example. [Figure 10B] FIG. 10B is a table showing the detection results of the second substance. [Figure 11] FIG. 11 is a table showing the contents of a substance database according to a modified example. [Figure 12] FIG. 12 is a table showing the determination results according to the modified example. [Figure 13A] FIG. 13A is a table showing a substance database according to a modified example. [Figure 13B] FIG. 13B is a table showing the detection results of the second substance according to the modified example. [Figure 14] FIG. 14 is a table showing the determination results according to the modified example. [Figure 15] FIG. 15 is a conceptual diagram for explaining the provision of the analysis program. DETAILED DESCRIPTION OF THE INVENTION

[0009] Hereinafter, an embodiment of the present invention will be described with reference to the drawings.

[0010] -Implementation- The analytical device of this embodiment generates information on whether a sample contains a substance to be analyzed, based on data obtained from the analysis and data contained in a substance database (DB). In the substance DB, a substance is associated with multiple substances that are contained in the substance or are produced by the decomposition or reaction of the substance. In the following embodiment, the former substance is referred to as a first substance, and the latter substance is referred to as a second substance. The first substance is preferably a mixture, a decomposition source substance, or a reactant substance. The second substance is preferably a component of the mixture, or a substance produced by the decomposition or reaction. The substance to be analyzed includes the first substance.

[0011] (About analytical equipment) 1 is a conceptual diagram showing the configuration of an analytical device according to this embodiment. The analytical device 1000 is a pyrolysis-gas chromatograph-mass spectrometer (Py-GC-MS) and includes a measurement unit 100 and an information processing unit 40. The measurement unit 100 includes a pyrolysis-gas chromatograph 10 and a mass analysis unit 30.

[0012] The pyrolysis gas chromatograph 10 includes a pyrolysis device 20, a carrier gas flow path 11, a sample introduction section 12 into which a sample pyrolyzed in the pyrolysis device 20 is introduced, a column temperature control section 13, a separation column 14, and a sample gas introduction tube 15. The mass analysis section 30 includes a vacuum vessel 31, an exhaust port 32, an ionization section 33 that ionizes the sample to generate sample-derived ions In, an ion adjustment section 34, a mass separation section 35, and a detection section 36.

[0013] The measurement unit 100 separates and detects each component of the sample.

[0014] The sample is not particularly limited as long as it may contain the first substance to be analyzed. When the sample is pyrolyzed using the pyrolysis device 20 as in this embodiment, no special operation is required for sample preparation, which is convenient.

[0015] Pyrolysis gas chromatograph 10 pyrolyzes a sample and then separates the components contained in the sample using separation column 14. When the sample is introduced into separation column 14, it is in a gas or gaseous state, which is called sample gas.

[0016] Carrier gas flow path 11 is a flow path for a carrier gas such as helium, and introduces the carrier gas into pyrolysis device 20 (arrow A1). Pyrolysis device 20 pyrolyzes a sample and introduces the resulting gas into sample introduction section 12. The type of pyrolysis device 20 is not particularly limited, and may be a heating furnace type, an induction heating type, or a filament type. Sample introduction section 12 is equipped with a chamber into which the sample is introduced, a split vent, etc., and selectively introduces the sample gas into separation column 14 as appropriate.

[0017] Separation column 14 comprises a column such as a capillary column. The temperature of separation column 14 is controlled to a temperature of several hundred degrees Celsius or less by a column temperature control unit 13 equipped with a column oven or the like. Each component of the sample gas separated inside separation column 14 elutes from separation column 14 at a different time and is introduced into ionization unit 33 of mass analysis unit 30 through sample gas introduction tube 15. When separation column 14 is a capillary column, the capillary column and sample gas introduction tube 15 may be configured as an integrated unit.

[0018] The mass analysis unit 30 is equipped with a mass spectrometer and ionizes the sample introduced into the ionization unit 33, and performs mass separation and detection. The path of the sample-derived ions In generated in the ionization unit 33 is schematically shown by arrow A2. The sample-derived ions In include ions in which electrons, atoms, or atomic groups are bound to the sample, or ions generated by dissociation of the sample or the sample-derived ions In. In addition, the type of mass spectrometer that constitutes the mass analysis unit 30 is not particularly limited as long as it can perform mass analysis and detect the sample-derived ions In with the desired accuracy, and any type of mass spectrometer that includes one or more mass analyzers can be used.

[0019] The vacuum vessel 31 of the mass spectrometer 30 is provided with an exhaust port 32. The exhaust port 32 is connected to a 10 -2 The vacuum chamber 31 is connected to a vacuum exhaust system (not shown) that includes a pump capable of achieving a high vacuum of, for example, 100 Pa or less and an auxiliary pump for the pump. In Fig. 1, the point at which gas inside the vacuum chamber 31 is exhausted is indicated schematically by arrow A3.

[0020] The ionization unit 33 of the mass analysis unit 30 includes an ion source and ionizes the sample introduced into the ionization unit 33. The ionization method used by the ionization unit 33 is not particularly limited as long as it can perform ionization with the desired efficiency. When a gas chromatograph-mass spectrometer (GC-MS) is included, as in the analysis device 1000 of this embodiment, electron ionization, chemical ionization, or the like can be used. The sample-derived ions In generated in the ionization unit 33 are introduced into the ion adjustment unit 34.

[0021] The ion conditioning unit 34 of the mass analysis unit 30 includes an ion transport system such as a lens electrode or an ion guide, and conditions the sample-derived ions In by focusing them through electromagnetic action. The sample-derived ions In emitted from the ion conditioning unit 34 are introduced into the mass separation unit 35.

[0022] The mass separator 35 of the mass analyzer 30 is equipped with a quadrupole mass filter and performs mass separation on the introduced sample-derived ions In. The mass separator 35 selectively passes the sample-derived ions In according to the mass-to-charge ratio value by applying a voltage to the quadrupole mass filter. The sample-derived ions In mass-separated by the mass separator 35 enter the detector 36. In the following, the term "mass-to-charge ratio" is taken in a broad sense as a parameter indicating the ratio of mass to charge, and m / z is used as an example, but it is also possible to use a mass-to-charge ratio with a different unit, etc., instead of m / z.

[0023] The detection unit 36 ​​of the mass analysis unit 30 is equipped with an ion detector and detects the incident sample-derived ions In. The detection unit 36 ​​A / D converts the detection signal obtained by detecting the incident sample-derived ions In using an analog / digital (A / D) converter (not shown), and outputs the digitized detection signal to the information processing unit 40 (arrow A4). Hereinafter, data including the intensity of the detection signal of the sample-derived ions In obtained by the analysis operation in the measurement unit 100 will be referred to as detection data.

[0024] The information processing unit 40 includes an information processing device such as an electronic computer, and serves as an interface with a user of the analytical device 1000 (hereinafter simply referred to as "user"), and also performs processes such as communication, storage, and calculations related to various data.

[0025] 2 is a conceptual diagram showing the configuration of the information processing unit 40. The information processing unit 40 includes an input unit 41, a communication unit 42, a memory unit 43, a display unit 44, and a control unit 50. The memory unit 43 includes a substance DB 430. The control unit 50 includes an apparatus control unit 51, an information generation unit 52, and an output control unit 53. The information generation unit 52 includes a graph creation unit 521, a calculation unit 522, a first determination unit 523, and a second determination unit 524. The information processing unit 40 functions as a processing device for data obtained by analysis. The data obtained by analysis is called analysis data, and the analysis data includes the above-mentioned detection data.

[0026] The input unit 41 includes input devices such as a mouse, keyboard, various buttons, or a touch panel. The input unit 41 receives information necessary for processing by the control unit 50 from the user. The communication unit 42 includes a communication device capable of communicating via a wireless or wired connection such as the Internet, and appropriately transmits and receives data related to processing by the control unit 50.

[0027] The storage unit 43 includes a storage medium and stores programs and data for the control unit 50 to execute processing. The programs include an analysis program for the information generation unit 52 to execute processing, which will be described later. Some of the data used by the analysis device 1000 may be stored on a remote server or the like, and at least some of the calculation processing performed by the analysis program may be performed on a remote server or the like.

[0028] The substance DB 430 of the storage unit 43 is a DB containing substance data. In the substance data, a first substance is associated with a plurality of second substances that are contained in the first substance or that are generated by decomposition or reaction of the first substance. In the following embodiments, when a plurality of data in the substance DB 430 are "associated" or "corresponding," this means that when one data is obtained, the other data can be referenced by searching the substance DB 430.

[0029] An example of a first substance containing multiple second substances is when the first substance is a mixture and multiple second substances are components of the first substance. For example, 1,2-Benzenedicarboxylic acid, dipentyl ester, branched and linear (CAS No.: 84777-06-0), a phthalate ester, contains three compounds: diisopentyl phthalate (CAS No.: 605-50-5), N-pentyl-isopentylphthalate (CAS No.: 776297-69-9), and dipentyl phthalate (CAS No.: 131-18-0). Determining whether a sample contains 1,2-benzenedicarboxylic acid, dipentyl ester (branched and linear) is preferably based on detecting these three compounds.

[0030] The above-mentioned 1,2-benzenedicarboxylic acid dipentyl (branched and linear) esters and 1,2-benzenedicarboxylic acid dialkyl (branched and linear) esters having 6 to 10 carbon atoms (1,2-Benzenedicarboxylic acid, di-C6-10-alkyl esters, CAS number: 68515-42-4) are subject to restrictions in Europe and are mixtures of phthalate esters. In the analysis data processing method according to this embodiment, it is preferable to use a mixture of phthalate esters as the first substance to be analyzed, and each component of the mixture as the second substance. The first substance included in the substance DB 430 can include any mixture as long as it contains multiple components that can be detected as the second substance.

[0031] Phthalate esters tend to be subject to regulation due to their adverse effects on living organisms, and efficient quantification is important for product quality control, making them a desirable target for analysis.

[0032] Non-limiting examples of cases in which multiple second substances are generated by decomposition or reaction of a first substance include cases in which the first substance is a polymer and the second substance is a part of the polymer. For example, if the first substance is polystyrene, the multiple second substances can include styrene monomer, styrene dimer, styrene trimer, etc. The substance DB 430 can include, as first substances, polyethylene, polypropylene, polystyrene, polyvinyl chloride, polycarbonate, poly(methyl methacrylate), and polyamide 6. In these cases, the second substances can include products listed in Table 2 of the aforementioned Non-Patent Document 1. In this embodiment, the first substance to be analyzed can be a resin, particularly a synthetic resin. In this case, the analytical data processing method according to this embodiment is suitable for detecting microplastics in a sample. Non-limiting examples of cases in which multiple second substances are generated by reaction of a first substance include cases in which derivatization is performed when a second substance is generated from a first substance. The first substances included in the substance DB 430 can include any mixture that can produce, by decomposition or reaction, multiple substances detectable as second substances.

[0033] FIG. 3 is Table A for explaining the contents of the substance DB 430. In the following table, it is assumed that contents shown on the same row correspond to each other in the substance DB 430. Table A shows a first substance name item C11, a second substance name item C21, and a judgment criterion item C31. The first substance name item C11 shows the name of the first substance. The second substance name item C21 shows the name of the second substance. The judgment criterion item C31 shows judgment criterion information. The output control unit 53, which will be described later, can associate each item with another item and display it on the display unit 44, as shown in the following tables. In other words, the following tables are also examples of the display screen of the display unit 44. In this case, there are no particular limitations on the design of each table, such as whether or not it has vertical or horizontal lines.

[0034] The determination criterion information indicates the degree to which each of a plurality of second substances associated with a first substance must be detected before it is determined that the first substance is contained in the sample. The "all component detection" in the determination criterion information indicates that when all of a plurality of second substances corresponding to a certain first substance are detected in the analysis of the sample, it is determined that the first substance is contained in the sample. It is not necessary for the substance DB 430 to include the determination criteria information. In this case, the information generating unit 52 may perform processing described later without depending on the type of the first substance, for example, by setting "all components detected" for all first substances.

[0035] In the substance DB 430, a first substance is associated with a plurality of second substances, and further, the first substance is associated with determination criterion information. For example, a first substance "A" is associated with a plurality of second substances "1," "2," and "3." Furthermore, the first substance "A" is associated with "all components detected" as determination criterion information. In Table A, these correspondences are shown by separating each item for each first substance with a solid line extending horizontally. The substance DB 430 may include one first substance corresponding to one second substance.

[0036] The substance DB 430 is not particularly limited in terms of data format and expression, as long as it can perform processing by the information generation unit 52, which will be described later. For example, the "all components detected" determination criterion information does not need to be stored as a character string in the substance DB 430, and may be expressed by numbers or symbols. Reference numbers or the like may be used instead of the names of the first and second substances. The substance DB 430 can store data in association with each other using an array or the like. Note that Table A and the following tables showing the contents of the substance DB 430 are provided for the convenience of explaining the correspondence between data in the substance DB 430. However, under the control of the output control unit 53, it is possible to associate a first substance with a plurality of second substances, as shown in Table A, and display the data of the substance DB 430 in tabular form on the display unit 44. In this case, the output control unit 53 can extract data corresponding to the first substance to be analyzed from the substance DB 430 and display it on the display unit 44.

[0037] The display unit 44 includes a display device such as a liquid crystal monitor, etc. The display unit 44 displays the information generated by the information generation unit 52 on the display device under the control of the output control unit 53.

[0038] The control unit 50 includes a processor such as a CPU (Central Processing Unit) and a storage medium such as a memory. The processor loads programs stored in the storage unit 43 into the memory and executes them, and is the main body of the operation of the analysis device 1000, such as controlling the measurement unit 100 and processing detected data. It should be noted that the physical configuration of the control unit 50 is not particularly limited as long as it can perform the processing of the control unit 50 according to this embodiment.

[0039] The device control unit 51 of the control unit 50 controls the analytical operations (analytical operations) performed by each unit of the measurement unit 100. For example, the device control unit 51 can detect sample-derived ions In using a scan mode in which the m / z of ions passed through the mass separation unit 35 is continuously changed, or a selective ion monitoring (SIM) mode in which multiple ions having a specific m / z are passed through. In this case, the device control unit 51 changes the voltage of the mass separation unit 35 so that sample-derived ions In having an m / z set based on input from the input unit 41 or the like are selectively passed through the mass separation unit 35.

[0040] The information generating unit 52 of the control unit 50 generates information on whether the sample contains the first substance to be analyzed based on the substance data and the detection data. This information includes first substance determination information, which will be described later.

[0041] The graph creation unit 521 of the information generation unit 52 creates data corresponding to a graph showing fluctuations in the intensity of the detection signal from the detection data. The graph creation unit 521 preferably creates at least one of chromatogram data, which is data corresponding to a chromatogram, and mass spectrum data, which is data corresponding to a mass spectrum. A chromatogram is a graph showing retention time on the horizontal axis and the intensity of the detection signal of ions detected at each retention time on the vertical axis. A mass spectrum is a graph showing the m / z of detected ions on the horizontal axis and the intensity of the detection signal of ions having each m / z on the vertical axis.

[0042] The calculation unit 522 of the information generation unit 52 calculates the intensities of detection signals of multiple second substances corresponding to the first substance being analyzed. The calculation unit 522 acquires information about the first substance being analyzed, which is set based on input from the input unit 41. The calculation unit 522 references the substance DB 430 and acquires information about multiple second substances corresponding to the first substance being analyzed. The calculation unit 522 acquires the retention times and m / z values ​​of the multiple second substances based on the information about the multiple second substances acquired from the substance DB 430. The retention times and m / z values ​​may be stored in the substance DB 430 or may be acquired from another database. The calculation unit 522 references the chromatogram data or mass spectrum data and calculates the heights or areas of peaks corresponding to the retention times and m / z values ​​of each second substance. The calculation unit 522 stores the calculated peak heights or areas in the memory unit 43 or the like as detection intensities indicating the magnitudes of the detection signals of the second substances. The calculation unit 522 may calculate at least one of the sum and average of the detection intensities of the multiple second substances corresponding to the first substance being analyzed.

[0043] The calculation unit 522 can calculate the concentration of the second substance in the sample from the detection intensity of the second substance using, for example, the detection intensity of a standard sample with a known concentration. The calculation unit 522 may calculate at least one of the sum and average of the concentrations of multiple second substances corresponding to the first substance being analyzed. This calculation of the sum is particularly suitable for detecting phthalate esters. For example, the concentration of 1,2-benzenedicarboxylic acid dialkyl esters (branched and linear with 6 to 10 carbon atoms), which are subject to regulation in Europe, is calculated as the sum of the concentrations of branched and linear molecules with 6 to 10 carbon atoms. In such cases, calculating the sum of the concentrations of multiple second substances can more accurately determine whether the corresponding first substance is present at a regulated concentration.

[0044] The first determination unit 523 of the information generation unit 52 determines whether a sample contains multiple second substances associated with the first substance to be analyzed. The first determination unit 523 determines whether the sample contains the second substance based on whether the detection intensity or concentration of the second substance satisfies a condition based on a threshold determined based on the magnitude of noise in the analysis of the sample, etc. For example, if the detection intensity of the second substance is equal to or greater than the threshold, the first determination unit 523 can determine that the second substance is contained in the sample, and otherwise determine that the second substance is not contained in the sample.

[0045] The first determination unit 523 can express the obtained determination result as a binary value or the like, and store the result in the memory unit 43 in association with the name, reference number, concentration, etc. of the second substance. Hereinafter, information indicating the determination result as to whether or not the second substance is contained in the sample will be referred to as second substance determination information.

[0046] The second determination unit 524 of the information generation unit 52 determines whether the first substance to be analyzed is contained in the sample based on the second substance determination information and the determination criterion information. The second determination unit 524 refers to the substance DB 430 and the determination criterion information for the first substance to be analyzed. If the determination criterion information is "all components detected," the second determination unit 524 determines that the sample contains the first substance when all second substances corresponding to the first substance to be analyzed are contained in the sample. If there is a second substance corresponding to the first substance to be analyzed that is not contained in the sample, the second determination unit 524 determines that the sample does not contain the first substance.

[0047] The second determination unit 524 can express the obtained determination result as a binary value or the like, and store the result in the memory unit 43 in association with the name, reference number, concentration, etc. of the first substance. Hereinafter, information indicating the determination result as to whether or not the first substance is contained in the sample will be referred to as first substance determination information.

[0048] 4 is Table B showing the determination results by the first determination unit 523 and the second determination unit 524. To show the user the determination results for the first substance being analyzed, Table B may be displayed on the display unit 44 under the control of the output control unit 53, which will be described later. Table B shows a first substance name item C11, a first substance determination item C12, a first substance concentration item C13, a second substance name item C21, a second substance determination item C22, and a second substance concentration item C23. Items already explained, such as the first substance name item C11, have the same content and will not be described again. This also applies to the following tables.

[0049] The first substance determination item C12 indicates whether each first substance is contained in the sample, which is the content of the first substance determination information. The first substance concentration item C13 indicates the concentration of the first substance in the sample. The second substance determination item C22 indicates whether each second substance is contained in the sample. In the table below, a check mark is displayed in the second substance determination item C22 if the second substance is determined to be contained in the sample, and a hyphen is displayed if the second substance is determined not to be contained in the sample. However, the method of displaying the determination results for the second substances is not particularly limited. The second substance concentration item C23 indicates the concentration of the second substance. The unit of the calculated concentrations of the first and second substances is not limited to mg / kg shown in the table. In the following tables, binary values ​​such as the presence or absence of detection are indicated by symbols using check marks, hyphens, circles, etc., but the display method is not particularly limited.

[0050] In the example of Table B, all second substances 1 to 3 corresponding to first substance A are detected, and the judgment criterion for first substance A from Table A (FIG. 3) is "all components detected." Therefore, second judgment unit 524 judges that first substance A is contained in the sample, and this judgment result is shown in first substance judgment item C12. For first substance B and first substance C, the judgment criterion from Table A is "all components detected," and first substances B and C have undetected second substances (4 and 5 for first substance B, and 8 for first substance C). Therefore, second judgment unit 524 judges that first substances B and C are not contained in the sample, and this judgment result is shown in first substance judgment item C12.

[0051] In the example of Table B, the concentration of first substance A is shown as the sum of the concentrations of multiple second substances 1 to 3 corresponding to first substance A. First substances B and C are determined not to be contained in the sample, so their concentrations are not shown in first substance concentration item C13.

[0052] Returning to FIG. 2 , the output control unit 53 outputs the first substance determination information together with information on a plurality of second substances corresponding to the first substance to be analyzed by displaying it on the display device of the display unit 44 or by transmitting it via the communication unit 42 or the like. The output control unit 53 can cause the display unit 44 to display information on whether the first substance to be analyzed is contained in the sample in association with information on a plurality of second substances corresponding to the first substance, as in Table B. Furthermore, the output control unit 53 can cause the display unit 44 to display the sum or average of the detection intensities or concentrations of the plurality of second substances, as in the first substance concentration item C13 in Table B.

[0053] (Analysis method) 5 is a flowchart showing the flow of an analysis method including a method for processing analytical data according to this embodiment. In step S1001, device control unit 51 controls measurement unit 100 to perform sample analysis operations. After step S1001 is completed, step S1003 is started. In step S1003, calculation unit 522 calculates the detection intensities of multiple second substances corresponding to the first substance to be analyzed. After step S1003 is completed, step S1005 is started.

[0054] In step S1005, first determination unit 523 determines whether or not a plurality of second substances corresponding to the first substance to be analyzed are contained in the sample. After step S1005 is completed, step S1007 is started. In step S1007, second determination unit 524 generates information as to whether or not the first substance to be analyzed is contained in the sample. After step S1007 is completed, step S1009 is started.

[0055] In step S1009, the output control unit 53 displays the information generated in step S1007 on the display unit 44. When step S1009 is completed, the process ends.

[0056] According to the above-described embodiment, the following advantageous effects can be obtained. (1) The analytical device 1000 of this embodiment includes an information generation unit 52 that generates first substance determination information based on substance data and detection data obtained by detecting second substances 1 to 3 in sample analysis, and an output control unit 53 that outputs the first substance determination information together with information on the detected second substances 1 to 3. Here, the substance data is data that associates a first substance A with multiple second substances 1 to 3 that are contained in the first substance A or are generated by decomposition or reaction of the first substance A. This makes it possible to efficiently provide information on whether the substance to be analyzed is contained in the sample when determining whether the substance to be analyzed is contained in the sample based on the detection of multiple different substances derived from the substance.

[0057] (2) In the analytical device 1000 of this embodiment, the substance data can include at least one of a resin and a phthalate ester as the first substances A to C, and the information generating unit 52 can generate first information regarding whether the sample contains at least one of the resin and the phthalate ester to be analyzed. Whether or not a sample contains a resin or a phthalate ester is often determined based on the detection of multiple different substances derived from the resin and the phthalate ester. Therefore, the analytical device 1000 can particularly efficiently provide information regarding whether a sample contains a resin or a phthalate ester.

[0058] (3) In the analysis device 1000 of this embodiment, in the substance data, determination criterion information is associated with the first substances A to C, and the information generation unit 52 generates first substance determination information based on the determination criterion information. This makes it possible to provide more accurate information as to whether or not the first substance is contained in the sample by using different determination criteria for each first substance to be analyzed.

[0059] (4) In the analytical device 1000 of this embodiment, the output control unit 53 can cause the display unit 44 to display, together with the first substance determination information, at least one of the sum or average of the concentrations of the plurality of second substances 1 to 3 detected in the analysis of the sample and the sum or average of the detection intensities of the plurality of second substances 1 to 3. This makes it possible to convey quantitative information about the first substance to the user.

[0060] The following modifications are also within the scope of the present invention and can be combined with the above-described embodiment. In the following modifications, parts and the like having the same structure and function as those in the above-described embodiment will be referred to by the same reference numerals, and descriptions thereof will be omitted as appropriate.

[0061] (Variation 1) In the above-described embodiment, an example of analyzing a sample by pyrolysis-gas chromatography / mass spectroscopy (Py-GC / MS) has been described. However, the type of analysis is not particularly limited as long as it can separate and detect components of the sample. Sample analysis can include mass spectrometry, chromatography, and chromatography / mass spectrometry. Non-limiting examples of sample analysis can include pyrolysis-gas chromatography, thermal extraction / desorption-gas chromatography, pyrolysis-gas chromatography / mass spectrometry, and thermal extraction / desorption-gas chromatography / mass spectrometry. Here, thermal extraction / desorption-gas chromatography refers to a method in which a gas containing sample components obtained by heating a sample is adsorbed onto an adsorbent, and the sample components desorbed by heating the adsorbent are subjected to gas chromatography. The details are described below. Non See U.S. Patent Nos. 5,629,992 and 5,729,992.

[0062] In a similar regard, analytical instruments for analyzing samples can include mass spectrometers, chromatographs, and chromatograph-mass spectrometers. Non-limiting examples of such analytical instruments include pyrolysis gas chromatographs, thermal desorption gas chromatographs, thermal extraction / desorption gas chromatographs, pyrolysis gas chromatograph-mass spectrometers, thermal desorption gas chromatograph-mass spectrometers, and thermal extraction / desorption gas chromatograph-mass spectrometers.

[0063] Furthermore, although one stage of mass separation is performed in the above embodiment, two or more stages of mass separation may be performed. The dissociation method is not particularly limited, and collision-induced dissociation or the like can be used.

[0064] (Variation 2) In the above-described embodiment, it is assumed that a screen element corresponding to a first substance, such as the name of the first substance displayed on the screen, is clicked when the first substance determination information is displayed on the display unit 44. At this time, the output control unit 53 can cause the display unit 44 to display graphs or calculated values ​​obtained by analyzing the sample for a plurality of second substances corresponding to the first substance.

[0065] 6A and 6B are conceptual diagrams showing examples of display screens in this modified example. When a screen element corresponding to a first substance is clicked, a first screen element D1 is displayed on the display unit 44. The first screen element D1 includes chromatograms CH1, CH2, and CH3 corresponding to second substances 1, 2, and 3, respectively. Second substances 1, 2, and 3 correspond to first substance A in the substance DB 430 (see FIG. 4). Second substances 1, 2, and 3 are all detected in the analysis of a sample. Chromatograms CH1, CH2, and CH3 include peak P1 of second substance 1, peak P2 of second substance 2, and peak P3 of second substance 3, respectively.

[0066] The second display element D2 includes chromatograms CH4 and CH5 corresponding to second substances 4 and 5, respectively. 4 and 5corresponds to the first substance B in the substance DB 430. Neither of the second substances 4 nor 5 was detected in the sample analysis (see FIG. 4). Therefore, the chromatograms CH4 and CH5 do not show peaks for the second substances 4 and 5, respectively.

[0067] In this way, by making it possible to easily display graphs or calculated values ​​obtained through analysis, the user can easily obtain detailed information as needed. The display of the first screen element D1 and the second screen element D2 can be initiated by any action on the screen element corresponding to the first substance, such as clicking or hovering the mouse cursor over the name of the first substance. A mass spectrum may be displayed instead of or in addition to the chromatograms CH1 to CH5. The first screen element D1 and the second screen element D2 may be superimposed on a screen showing the determination results, such as Table B, or only the first screen element D1 or the second screen element D2 may be displayed on the display screen.

[0068] In the analysis device 1000 of this modification, when a user performs an action on a screen element corresponding to a first substance A to be analyzed on a screen displaying first substance determination information, the output control unit 53 causes the display unit 44 to display at least one of the graphs and calculated values ​​obtained by analysis of a plurality of second substances 1 to 3 associated with the first substance. This makes it possible to easily provide the user with more detailed information about the detection of the second substances 1 to 3.

[0069] (Variation 3) In Table A of the above embodiment, the determination criteria information is all set to "detect all components," but it is not limited to this and various conditions can be set.

[0070] 7 is Table C for explaining the contents of the substance DB 430 in this modified example. Table C shows a first substance name item C11, a second substance number item C41, a second substance name item C21, a first judgment criterion item C32, and a second judgment criterion item C33. The second substance number item C21 shows the number of corresponding second substances for each first substance. The first judgment criterion item C32 and the second judgment criterion item C33 show judgment criterion information. As with first substance C in Table C, multiple conditions can be set as judgment criteria for one first substance.

[0071] The criteria for the first substance C are as follows: Criterion 1 is that two or more of the four second substances 6 to 9 are detected, and Criterion 2 is that the second substance 6 is 1% by weight or more of the total first substance C. In this modification, if both Criterion 1 and Criterion 2 are satisfied, the second determination unit 524 determines that the first substance C is contained in the sample. However, there are no particular limitations on how the conditions of the multiple criteria are combined. For example, if any number of criteria are satisfied, the second determination unit 524 can determine that the first substance is contained in the sample. Information on how to combine the conditions of such criteria can also be set for each first substance in the substance DB 430.

[0072] 8 is Table D showing the determination results of the first determination unit 523 and the second determination unit 524 in this modified example. Table D shows a first substance name item C11, a first substance determination item C12, a first substance concentration item C13, a second substance name item C21, a second substance determination item C22, and a second substance concentration item C23. For the first substance B corresponding to the two second substances 4 and 5, second substance 4 was not detected, but second substance 5 was detected. Because the determination criterion for first substance B is "detection of all components," first determination unit 523 determines that first substance B is not contained in the sample. In Table D, first substance determination item C12 indicates that first substance B contains a portion of the corresponding second substance in the sample. In the first substance determination item C12 in this modified example, even if it is determined that the first substance is not contained in the sample, if a portion of the corresponding second substance is detected, the first substance determination information can indicate that a portion of the second substance has been detected.

[0073] For the first substance C, three of the four corresponding second substances 6 to 9 (6, 7, 9 ) was detected, so judgment criterion 1 (Table C "Two or more components detected") is met. Furthermore, the concentration of the first substance is 300 mg / kg, while the concentration of the second substance 6 is 100 mg / kg, which is 1% or more, so judgment criterion 2 is also met. Therefore, as shown in first substance judgment item C12, the second judgment unit 524 determines that the first substance C is contained in the sample and generates first substance judgment information.

[0074] 9 is Table E showing in more detail the determination results of the first determination unit 523 and the second determination unit 524 in this modified example. Table E shows a first substance name item C11, a detection count item C42, a first result item C51, a second result item C52, and a first substance determination item C12. The detection count item C42 shows the number of corresponding second substances detected for each first substance. The first result item C51 shows the result for determination criterion 1, and the second result item C52 shows the result for determination criterion 2.

[0075] In the first result item C51, a check mark is shown if the judgment criterion 1 is met, and a hyphen is shown if it is not met. In the first result item C51, the number of multiple second substances corresponding to the first substance is shown on the right side of the parentheses, and the number of second substances detected out of that number of second substances is shown on the left side of the parentheses. The output control unit 53 can cause the display unit 44 to display the number of second substances contained in the sample out of the multiple second substances corresponding to the first substance, as shown in Table E.

[0076] The second judgment item C52 shows the result of judgment criterion 2. Since judgment criterion 2 was not set for first substances A and B, there is no particular content. For first substance C, satisfaction of judgment criterion 2 is indicated by a circle, and quantitative information about judgment criterion 2 is written in parentheses. Here, the ratio of the concentration of second substance 6 to the concentration of first substance C is shown based on judgment criterion 2. In this way, when the relative amounts of the concentrations of multiple second substances corresponding to the first substance to be analyzed are within a predetermined range, the information generation unit 52 generates first substance judgment information, determining that the first substance is contained in the sample. In this case, the second judgment unit 524 may make a judgment based on whether the concentration of the second substance is within a predetermined range, instead of the relative amounts of the concentrations.

[0077] In this modification, when a predetermined number of second substances corresponding to the first substance to be analyzed are detected, the information generating unit 52 generates first substance determination information indicating that the first substance is contained in the sample. However, when a specific substance is detected among the multiple second substances associated with the first substance to be analyzed, or when a specific substance is detected at a predetermined rate, the information generating unit 52 may generate first substance determination information indicating that the first substance is contained in the sample. From the viewpoint of more accurately detecting the first substance to be analyzed, it is preferable to use, as the specific substance, a substance that is highly likely to be detected in the analysis of the sample or a substance that is stably detected.

[0078] In the analysis device 1000 of this modification, the output control unit 53 causes the display unit 44 to display, for each first substance, the number of detected second substances among the corresponding second substances. This makes it possible to provide concise information about the detection results of the second substances corresponding to the first substance being analyzed.

[0079] (Variation 4) In variant example 3, the second determination unit 524 may determine whether or not a first substance is contained in a sample based on whether or not the relative amounts of detection intensities of multiple second substances corresponding to the first substance are within a predetermined range, instead of the relative amounts of concentrations. It should be noted that this determination may be made based on whether the absolute amount of the detected intensity is within a predetermined range, rather than on the relative amount.

[0080] 10A is a table F for explaining the contents of the substance DB 430 in this modification. Table F includes a first substance name item C11, a second substance number item C41, a second substance name item C21, and a first judgment criterion item C42. C32 and the second criterion item C33 In this modification, the determination criterion 2 is that the ratio of the detection intensities of a plurality of second substances corresponding to the first substance A falls within a predetermined range. In this modification, the peak height of the chromatogram is used as the detection intensity, but the peak area or the like may be used as long as it quantitatively indicates the magnitude of the detection signal. In the determination criterion 2, the peak of the second substance 3 is set as the base peak. The peak height of the second substance 1 relative to the peak height of the base peak is defined as the peak height ratio of the second substance 1. The peak height of the second substance 2 relative to the peak height of the base peak is defined as the peak height ratio of the second substance 2. In this modification, the conditions for the determination criterion 2 are that the peak height ratio of the second substance 1 is in the range of 40% to 60% and that the peak height ratio of the second substance 2 is in the range of 15% to 35%.

[0081] FIG. 10B is Table G, which shows whether each second substance corresponding to first substance A satisfies the criteria in this modification. Table G includes a second substance name field C21, a second substance judgment field C22, a detection intensity field C61, a relative detection intensity field C62, a first result field C51, and a second result field C52. In the example of Table G, the peak height ratio of second substance 1 is 50%, and the peak height ratio of second substance 2 is 15%, which indicates that judgment criterion 2 (Table F) is satisfied. Since both judgment criterion 1 and judgment criterion 2 are satisfied, the second judgment unit 524 judges that first substance A is contained in the sample. Display of this judgment result is omitted in Table G. In this way, by setting the judgment criteria using detection intensities such as peak heights or the relative amounts of detection intensities for multiple second substances, the information generation unit 52 can more flexibly determine whether a first substance is contained in a sample.

[0082] (Variation 5) In the above-described embodiment, a certain second substance may correspond to multiple first substances in the substance DB 430. In this case, the information generation unit 52 can generate first substance determination information by determining that only some of the multiple first substances corresponding to the second substance are included. The second determination unit 524 can select one or more first substances from the multiple first substances that correspond to a certain second substance and satisfy the determination criteria, determine that the sample contains the selected first substance, and determine that the other first substances are not contained in the sample.

[0083] FIG. 11 shows Table H, which shows the contents of the substance DB 430 of this modified example. Table H shows a first substance name item C11, a second substance number item C41, a second substance name item C21, a first judgment criterion item C32, and a second judgment criterion item C33. In the example of Table H, first substance A and second substance B are both associated with second substances 1 and 2. Judgment criterion 2 is set so that the first substance A or the first substance B, whichever has a higher detection rate, is considered to be present in the sample, and the first substance B, which has a lower detection rate, is considered to be absent from the sample. Here, the detection rate is the ratio of the number of detected second substances to the number of second substances corresponding to the first substance. Here, the information of judgment criterion 2 is configured to associate first substances A and B with the judgment criterion information, such as "higher detection rate than first substance B" and "higher detection rate than first substance A," respectively. In this case, the information on the judgment criterion 2 may be stored in the substance DB 430 in association with the common second substance 1 or 2.

[0084] 12 is Table I showing the determination results of the second determination unit 524 in this modified example. Table I includes a first substance name item C11, a number of detected substances item C42, a first result item C51, and a second result item C52. C52 and first substance determination item C12. In Table I, as shown in first result item C51, three second substances corresponding to first substance A were detected, and two second substances corresponding to first substance B were detected. Both first substances A and B satisfy determination criterion 1 (Table H). Here, for first substance A, three of the three corresponding second substances were detected, resulting in a detection rate of 100%. For first substance B, two of the three corresponding second substances were detected, resulting in a detection rate of 67%. Because the detection rate of first substance A is higher than the detection rate of first substance B, second determination unit 524 determines that first substance A is contained in the sample and that first substance B is not contained in the sample.

[0085] Thus, in the analytical device 1000 of this modification, when a plurality of first substances A and B correspond to the common second substances 1 and 2, the information generation unit 52 selects some of the plurality of first substances A and B as first substances contained in the sample and generates first substance determination information. This makes it possible to more accurately derive the composition of the sample when some of the plurality of first substances A and B having the common second substances 1 and 2 are contained in the sample. Here, the second determination unit 524 can select the first substance A contained in the sample from the plurality of first substances A and B based on the number or detection rate of the second substance detected for each first substance.

[0086] (Variation 6) In the above-described embodiment, a configuration is adopted in which a plurality of corresponding second substances are associated with each first substance and stored in the substance DB 430. However, a configuration may also be adopted in which a corresponding first substance is associated with each second substance and stored in the substance DB 430.

[0087] FIG. 13A is Table J showing the contents of the substance DB 430 in this modification. Table J shows a second substance name item C21 and a first substance name item C11. As shown in Table J, in the substance DB 430, each second substance is associated with a corresponding first substance. As with second substances 2 and 4, a given second substance may correspond to multiple first substances. As with second substances 1, 6 to 8, a given second substance may correspond to a single first substance. Furthermore, there may be second substances that do not correspond to a first substance, as with second substances 3 and 5. In this case, the output control unit 53 can extract the second substances that correspond to the first substance to be analyzed and display the first substances corresponding to each of the second substances on the display unit 44.

[0088] The output control unit 53 is preferably configured to be able to switch between a display in which one first substance is associated with multiple second substances, as in Table A, and a display in which one second substance is associated with multiple first substances, as in Table J, based on input via the input unit 41, etc. This allows the contents of the substance DB 430 to be displayed appropriately according to the information required by the user.

[0089] FIG. 13B is a table showing the detection results of the second substance. K Table K shows a second substance name item C21, a second substance judgment item C22, and a second substance concentration item C23. As shown in Table K, the output control unit 53 can display the detection result of the second substance, which is the judgment result of the first judgment unit 523, on the display unit 44 for each second substance.

[0090] 14 is Table L showing the determination results of first determination unit 523 and second determination unit 524 in this modified example. Table L shows a first substance name item C11, a first substance determination item C12, a first substance concentration item C13, a second substance name item C21, a second substance determination item C22, and a second substance concentration item C23. As shown in Table L, output control unit 53 can extract from substance DB 430 a plurality of second substances corresponding to each first substance to be analyzed, and display the detection results of the extracted second substances on display unit 44 in association with the first substance.

[0091] (Variation 7) In the above-described embodiment, the output control unit 53 can cause the display unit 44 to display a notification when, in the analysis of a sample, some of the multiple second substances corresponding to the first substance to be analyzed are detected, but the remaining ones are not. The method of notification by the output control unit 53 is not particularly limited, and may, for example, be displayed as a pop-up message on the screen of the display unit 44. The results of determining whether or not the second substance is contained in the sample may vary depending on noise in the data obtained by the analysis, the shape of peaks in a chromatogram, etc. Therefore, in order to improve the accuracy of the determination, it is preferable to notify the user when some of the multiple second substances corresponding to the first substance are detected, and have the user check in more detail whether or not the remaining second substances are detected.

[0092] (Variation 8) A program for implementing the information processing functions of the analytical device 1000 may be recorded on a computer-readable recording medium, and the program recorded on the recording medium for controlling the processing of the information generation unit 52 and related processing may be loaded and executed by a computer system. Note that the term "computer system" as used herein includes an operating system (OS) and peripheral hardware. Furthermore, the term "computer-readable recording medium" refers to portable recording media such as flexible disks, magneto-optical disks, optical disks, and memory cards, as well as storage devices such as hard disks or solid-state drives (SSDs) built into computer systems. Furthermore, the term "computer-readable recording medium" may also include devices that dynamically store programs for a short period of time, such as communication lines used when transmitting programs via networks such as the Internet or telephone lines, or devices that store programs for a fixed period of time, such as volatile memory within a computer system serving as a server or client. The above-mentioned program may also be used to implement part of the functions described above, or may be used in combination with a program already stored in the computer system.

[0093] Furthermore, when applied to a personal computer (hereinafter referred to as a PC), the program for the above-described control can be provided via a recording medium such as a CD-ROM or DVD-ROM, or via a data signal via the Internet, etc. FIG. 15 shows this. PC 950 receives the program via CD-ROM 953. PC 950 also has a function for connecting to communication line 951. Computer 952 is a server computer that provides the program and stores the program on a recording medium such as a hard disk. Communication line 951 is a communication line such as the Internet or personal computer communication, or a dedicated communication line. Computer 952 reads the program using the hard disk and transmits the program to PC 950 via communication line 951. That is, the program is carried as a data signal by a carrier wave and transmitted via communication line 951. In this way, the program can be supplied as a computer-readable computer program product in various forms, such as a recording medium or a carrier wave.

[0094] (Aspect) It will be understood by those skilled in the art that the above-described exemplary embodiments or variations are examples of the following aspects.

[0095] (Item 1) An analytical data processing device according to one embodiment includes an information generating unit that generates first information (first substance determination information) regarding whether a sample contains a first substance to be analyzed, based on first data (substance data) in which a first substance and a plurality of second substances contained in the first substance or generated by decomposition or reaction of the first substance are associated with each other, and second data (detection data) obtained by detecting the second substances in an analysis of the sample, and an output control unit that outputs the first information together with information regarding the detected second substance. This makes it possible to efficiently provide information regarding whether a sample contains a substance to be analyzed, when whether a substance to be analyzed is contained in the sample is determined based on the detection of a plurality of different substances derived from the substance.

[0096] (Item 2) In another aspect of the analytical data processing device, in the analytical data processing device of the aspect of item 1, the first data includes at least one of a resin and a phthalate ester as the first substance, and the information generating unit can generate the first information regarding whether the sample contains at least one of the resin and the phthalate ester to be analyzed. Whether or not a sample contains a resin or a phthalate ester is often determined based on the detection of multiple different substances derived from the resin and the phthalate ester. Therefore, this aspect can provide information regarding whether or not the sample contains the substance to be analyzed in a particularly efficient manner.

[0097] (Item 3) In another aspect of the analytical data processing device, in the analytical data processing device of item 2, the first data includes a synthetic resin as the first substance, and the information generating unit generates the first information regarding whether the sample contains microplastics. This makes it possible to efficiently provide information regarding whether the sample contains microplastics, which have become a particular problem in recent years.

[0098] (4) In another embodiment of the analytical data processing device, in the analytical data processing device of any one of the embodiments from 1 to 3, the analysis is performed by mass spectrometry, chromatography, pyrolysis gas chromatography, thermal extraction / desorption chromatography, chromatography / mass spectrometry, pyrolysis gas chromatography / mass spectrometry, and thermal extraction / desorption chromatography. / mass spectrometry This allows the second substance to be accurately detected by separating various types of molecules even when the sample contains various types of molecules.

[0099] (5) In another aspect of the analytical data processing device, in the analytical data processing device of any of the aspects of paragraphs 1 to 4, second information (criterion information) is associated with the first substance in the first data, and the information generating unit generates the first information based on the second information, and the second information indicates the degree to which each of the plurality of second substances associated with the first substance must be detected in order to determine that the first substance is contained in the sample. This makes it possible to provide more accurate information on whether the substance is contained in the sample by using different criteria for each substance to be analyzed.

[0100] (Item 6) In another aspect of the analytical data processing device, in the analytical data processing device of any of items 1 to 5, the information generating unit generates the first information indicating that the first substance to be analyzed is contained in the sample when a predetermined number of the second substances associated with the first substance to be analyzed are detected. This makes it possible to provide more accurate information on whether the substance to be analyzed is contained in the sample, depending on the substance to be analyzed.

[0101] (Item 7) In another aspect of the analytical data processing device, in the analytical data processing device of any of items 1 to 5, the information generating unit generates the first information indicating that the first substance to be analyzed is contained in the sample when a specific substance is detected among the plurality of second substances associated with the first substance to be analyzed, or when the specific substance is detected at a predetermined ratio. This makes it possible to use the characteristics of the specific substance to provide more accurate information as to whether the substance to be analyzed is contained in the sample.

[0102] (Item 8) In another aspect of the analytical data processing device, in the analytical data processing device of any of items 1 to 7, the information generating unit generates the first information indicating that the first substance to be analyzed is contained in the sample when at least one of the concentrations, detection intensities, relative amounts of the concentrations, and relative amounts of the detection intensities of the plurality of second substances associated with the first substance to be analyzed is within a predetermined range. This makes it possible to provide more accurate information on whether the substance to be analyzed is contained in the sample by utilizing quantitative data.

[0103] (Item 9) In another aspect of the analytical data processing device, in the analytical data processing device of any of items 1 to 8, when a plurality of the first substances are associated with a common second substance, the information generating unit selects some of the plurality of first substances as the first substance contained in the sample. This makes it possible to provide more accurate information as to whether or not the substance to be analyzed is contained in the sample when, for example, one of the plurality of first substances is selectively contained in the sample.

[0104] (Item 10) In another aspect of the analytical data processing device, in the analytical data processing device of the aspect of item 9, the information generation unit selects the first substance contained in the sample from the plurality of first substances based on the number or proportion of the detected second substances in the plurality of second substances associated with each of the plurality of first substances. This allows the selection of a substance that is likely to be contained in the sample when any of the plurality of first substances is selectively contained in the sample, and more accurately provides information on whether the substance to be analyzed is contained in the sample.

[0105] (Item 11) In another aspect of the analytical data processing device, in the analytical data processing device of any of items 1 to 10, the information generation unit generates the first information indicating that the first substance to be analyzed is contained in the sample when a predetermined number of conditions out of a plurality of conditions are satisfied for the results of the analysis of the plurality of second substances associated with the first substance to be analyzed. This makes it possible to set conditions more flexibly and provide more accurate information on whether the substance to be analyzed is contained in the sample.

[0106] (Item 12) In another aspect of the analytical data processing device, in the analytical data processing device of any of items 1 to 11, the output control unit controls the display device to switch between a display in which one first substance is associated with multiple second substances and a display in which one second substance is associated with multiple first substances. This makes it possible to display information about the substance being analyzed appropriately according to the information required by the user.

[0107] (Item 13) In another aspect of the analytical data processing device, in the analytical data processing device of any of items 1 to 12, the output control unit causes the display device to display, for each of the first substances, the number of detected second substances among the corresponding second substances. This makes it possible to provide specific information about the detection results of the second substances corresponding to the first substance being analyzed in a concise manner.

[0108] (14) In another aspect of the analytical data processing device, in any one of the aspects 1 to 13, the output control unit, when a user performs an action on a screen element corresponding to a first substance to be analyzed in the first information, causes the display device to display at least one of a graph and a calculated value obtained by the analysis for the plurality of second substances associated with the first substance. This makes it possible to easily provide the user with more detailed information about the detection of the second substance.

[0109] (Item 15) In another aspect of the analytical data processing device, in the analytical data processing device of the aspect 14, the graph is a chromatogram or a mass spectrum, which allows the user to observe the waveform of the peak of the second substance and obtain more detailed information about the detection of the second substance.

[0110] (Item 16) In another aspect of the analytical data processing device, in any one of items 1 to 15, the output control unit causes the display device to display, together with the first information, at least one of the sum or average of the concentrations of the plurality of second substances detected in the analysis and the sum or average of the detection intensities of the plurality of second substances, thereby providing quantitative information about the amount of the first substance contained in the sample.

[0111] (17) In another aspect of the analytical data processing device, in any one of the aspects 1 to 16, the output control unit displays a notification on the display device when some of the second substances associated with the first substance to be analyzed are detected during the analysis and the remaining ones are not detected. This makes it possible to convey information about the undetected second substances to the user in an easy-to-understand manner.

[0112] (Item 18) An analytical device according to one aspect includes the analytical data processing device according to any one of the aspects from items 1 to 17. This makes it possible to efficiently provide information on whether a sample contains a substance to be analyzed, when the determination of whether a substance to be analyzed is contained in the sample is based on the detection of multiple different substances derived from the substance.

[0113] (Item 19) In another aspect of the analytical device, in the analytical device of the aspect of item 18, the analytical device includes at least one of a mass spectrometer, a chromatograph, a pyrolysis gas chromatograph, a thermal desorption gas chromatograph, a thermal extraction / desorption gas chromatograph, a chromatograph-mass spectrometer, a pyrolysis gas chromatograph-mass spectrometer, a thermal desorption gas chromatograph-mass spectrometer, and a thermal extraction / desorption gas chromatograph-mass spectrometer. This makes it possible to separate various types of molecules in a sample and accurately detect the second substance.

[0114] (Item 20) A method for processing analytical data according to one embodiment includes generating first information (first substance determination information) regarding whether a sample contains a first substance to be analyzed, based on first data (substance data) in which a first substance and a plurality of second substances contained in the first substance or generated by decomposition or reaction of the first substance are associated with each other, and second data (detection data) obtained by detecting the second substances in an analysis of the sample, and outputting the first information together with information regarding the detected second substances. This makes it possible to efficiently provide information regarding whether a sample contains a first substance to be analyzed, when whether a sample contains a first substance to be analyzed is determined based on the detection of a plurality of different substances derived from the first substance.

[0115] (Item 21) An analysis program according to one aspect includes an information generation process (steps in the flowchart of FIG. 5 ) for generating first information (first substance determination information) regarding whether a sample contains a first substance to be analyzed, based on first data (substance data) in which a first substance and a plurality of second substances contained in the first substance or generated by decomposition or reaction of the first substance are associated with each other, and second data (detection data) obtained by detecting the second substances in an analysis of the sample. S1007 and an output control process (step S1009This allows efficient provision of information on whether a sample contains a substance to be analyzed, when the determination of whether a substance to be analyzed is contained in the sample is based on the detection of multiple different substances derived from the substance.

[0116] The present invention is not limited to the above-described embodiments, and other embodiments that are conceivable within the scope of the technical concept of the present invention are also included within the scope of the present invention. [Explanation of symbols]

[0117] 10... Pyrolysis gas chromatograph, 14... Separation column, 20... Pyrolysis device, 30... Mass analysis unit, 33... Ionization unit, 35... Mass separation unit, 36... Detection unit, 40... Information processing unit, 44... Display unit, 50... Control unit, 52... Information generation unit, 53... Output control unit, 100... Measurement unit, 430... Substance DB, 521... Graph creation unit, 522... Calculation unit, 523... First judgment unit, 524... Second judgment unit, 1000... Analytical device, CH1, CH2, CH3, CH4, CH5... Chromatogram, C11... First substance name item, C12 ...first substance judgment item, C13...first substance concentration item, C21...second substance name item, C22...second substance judgment item, C23...second substance concentration item, C31...judgment criterion item, C32...first judgment criterion item, C33...second judgment criterion item, C41...second substance number item, C42...detection number item, C51...first result item, C52...second result item, C61...detection intensity item, C62...relative detection intensity item, D1...first screen element, D2...second screen element, In...sample-derived ion, P1, P2, P3...chromatogram peak.

Claims

1. an information generating unit that generates first information on whether a sample contains a first substance to be analyzed, based on first data in which a first substance and a plurality of second substances contained in the first substance or generated by decomposition or reaction of the first substance are associated with each other, and second data obtained by detecting the second substances in an analysis of the sample; an output control unit that outputs the first information together with information about the detected second substance, In the first data, an identifier of the first substance is associated with an identifier of each of the plurality of second substances; The information generation unit is an analytical data processing device that generates the first information indicating that the first substance to be analyzed is contained in the sample when a predetermined number of the plurality of second substances corresponding to the first substance to be analyzed are detected.

2. 2. The analytical data processing device according to claim 1, the first data includes at least one of a resin and a phthalate ester as the first substance; The information generating unit generates the first information regarding whether the sample contains at least one of a resin and a phthalate ester to be analyzed.

3. 3. The analytical data processing device according to claim 2, the first data includes a synthetic resin as the first material, The information generation unit is an analytical data processing device that generates the first information regarding whether the sample contains microplastics.

4. 4. The analytical data processing device according to claim 1, An analytical data processing device, wherein the analysis includes at least one of mass spectrometry, chromatography, pyrolysis gas chromatography, thermal extraction / desorption chromatography, chromatography / mass spectrometry, pyrolysis gas chromatography / mass spectrometry, and thermal extraction / desorption chromatography / mass spectrometry.

5. 4. The analytical data processing device according to claim 1, In the first data, second information is associated with the first substance; the information generation unit generates the first information based on the second information; An analytical data processing device, wherein the second information indicates the degree to which each of the plurality of second substances associated with the first substance must be detected in order to determine that the first substance is contained in the sample.

6. An information generating unit that generates first information regarding whether a sample contains a first substance to be analyzed, based on first data that associates a first substance with a plurality of second substances that are contained in the first substance or that are generated by decomposition or reaction of the first substance, and second data obtained by detecting the second substances in the analysis of the sample; an output control unit that outputs the first information together with information about the detected second substance, In the first data, an identifier of the first substance is associated with an identifier of each of the plurality of second substances; The information generation unit generates the first information indicating that the first substance to be analyzed is contained in the sample when a specific substance is detected among the plurality of second substances associated with the first substance to be analyzed, or when the specific substance is detected at a predetermined ratio.

7. An information generating unit that generates first information regarding whether a sample contains a first substance to be analyzed, based on first data that associates a first substance with a plurality of second substances that are contained in the first substance or that are generated by decomposition or reaction of the first substance, and second data obtained by detecting the second substances in the analysis of the sample; an output control unit that outputs the first information together with information about the detected second substance, In the first data, an identifier of the first substance is associated with an identifier of each of the plurality of second substances; The information generation unit generates the first information indicating that the first substance to be analyzed is contained in the sample when at least one of the concentrations, detection intensities, relative amounts of the concentrations, and relative amounts of the detection intensities of the plurality of second substances associated with the first substance to be analyzed is within a predetermined range.

8. An information generating unit that generates first information regarding whether a sample contains a first substance to be analyzed based on first data that associates a first substance with a plurality of second substances that are contained in the first substance or that are generated by decomposition or reaction of the first substance, and second data obtained by detecting the second substances in the analysis of the sample; an output control unit that outputs the first information together with information about the detected second substance, In the first data, an identifier of the first substance is associated with an identifier of each of the plurality of second substances; When the plurality of first substances are associated with the common second substance, the information generating unit selects some of the plurality of first substances as the first substances contained in the sample, The information generation unit selects the first substance contained in the sample from the plurality of first substances based on the number or proportion of the detected second substances in the plurality of second substances associated with each of the plurality of first substances.

9. An information generating unit that generates first information regarding whether a sample contains a first substance to be analyzed, based on first data in which a first substance and a plurality of second substances contained in the first substance or generated by decomposition or reaction of the first substance are associated, and second data obtained by detecting the second substances in the analysis of the sample; an output control unit that outputs the first information together with information about the detected second substance, In the first data, an identifier of the first substance is associated with an identifier of each of the plurality of second substances; The information generation unit is an analytical data processing device that generates the first information indicating that the first substance to be analyzed is contained in the sample when a predetermined number of conditions out of a plurality of conditions are satisfied for the results of the analysis of the plurality of second substances associated with the first substance to be analyzed.

10. An information generating unit that generates first information regarding whether a sample contains a first substance to be analyzed based on first data that associates a first substance with a plurality of second substances that are contained in the first substance or that are generated by decomposition or reaction of the first substance, and second data obtained by detecting the second substances in the analysis of the sample; an output control unit that outputs the first information together with information about the detected second substance, In the first data, an identifier of the first substance is associated with an identifier of each of the plurality of second substances; The output control unit controls the display device to switch between a display in which one first substance is associated with multiple second substances and a display in which one second substance is associated with multiple first substances.

11. An information generating unit that generates first information regarding whether a sample contains a first substance to be analyzed, based on first data that associates a first substance with a plurality of second substances that are contained in the first substance or that are generated by decomposition or reaction of the first substance, and second data obtained by detecting the second substances in the analysis of the sample; an output control unit that outputs the first information together with information about the detected second substance, In the first data, an identifier of the first substance is associated with an identifier of each of the plurality of second substances; The output control unit displays, on a display device, the number of the plurality of second substances detected for each of the first substances, among the plurality of second substances corresponding thereto.

12. 4. The analytical data processing device according to claim 1, The output control unit is an analytical data processing device that, when a user takes an action on a screen element corresponding to the first substance to be analyzed in the first information, displays on a display device at least one of a graph and a calculated value obtained in the analysis for the plurality of second substances associated with the first substance.

13. 13. The analytical data processing device according to claim 12, An analytical data processing device, wherein the graph is a chromatogram or a mass spectrum.

14. An information generating unit that generates first information regarding whether a sample contains a first substance to be analyzed, based on first data in which a first substance and a plurality of second substances contained in the first substance or generated by decomposition or reaction of the first substance are associated, and second data obtained by detecting the second substances in the analysis of the sample; an output control unit that outputs the first information together with information about the detected second substance, In the first data, an identifier of the first substance is associated with an identifier of each of the plurality of second substances; The output control unit is an analysis data processing device that displays, together with the first information, at least one of the sum or average of the concentrations of the multiple second substances detected in the analysis and the sum or average of the detection intensities of the multiple second substances on a display device.

15. An information generating unit that generates first information regarding whether a sample contains a first substance to be analyzed, based on first data in which a first substance and a plurality of second substances contained in the first substance or generated by decomposition or reaction of the first substance are associated, and second data obtained by detecting the second substances in the analysis of the sample; an output control unit that outputs the first information together with information about the detected second substance, In the first data, an identifier of the first substance is associated with an identifier of each of the plurality of second substances; The output control unit is an analysis data processing device that, when some of the multiple second substances associated with the first substance to be analyzed are detected during the analysis and the remaining second substances are not detected, displays a notification on a display device to prompt the user to confirm.

16. An analytical device comprising a processing device for analytical data according to any one of claims 1 to 15.

17. 17. The analyzer according to claim 16, The analytical device includes at least one of a mass spectrometer, a chromatograph, a pyrolysis gas chromatograph, a thermal desorption gas chromatograph, a thermal extraction / desorption gas chromatograph, a chromatograph-mass spectrometer, a pyrolysis gas chromatograph-mass spectrometer, a thermal desorption gas chromatograph-mass spectrometer, and a thermal extraction / desorption gas chromatograph-mass spectrometer.

18. generating first information on whether the sample contains a first substance to be analyzed, based on first data in which a first substance and a plurality of second substances contained in the first substance or generated by decomposition or reaction of the first substance are associated with each other, and second data obtained by detecting the second substances in an analysis of the sample; outputting the first information together with information about the detected second substance; In the first data, an identifier of the first substance is associated with an identifier of each of the plurality of second substances; A method for processing analytical data, wherein generating the first information includes generating the first information indicating that the first substance to be analyzed is contained in the sample when a predetermined number of the plurality of second substances corresponding to the first substance to be analyzed are detected.

19. an information generation process for generating first information on whether a first substance to be analyzed is contained in the sample, based on first data in which a first substance and a plurality of second substances contained in the first substance or generated by decomposition or reaction of the first substance are associated with each other, and second data obtained by detecting the second substances in an analysis of the sample; an output control process for outputting the first information together with information on the detected second substance; In the first data, an identifier of the first substance is associated with an identifier of each of the plurality of second substances; The information generation process is an analysis program that includes generating first information indicating that the first substance to be analyzed is contained in the sample when a predetermined number of the plurality of second substances associated with the first substance to be analyzed are detected.

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