Physical property information search system, physical property information search method, and physical property information search program

Abstract

To facilitate the collection of information about measurement of substances measured in the past to be referenced for determining measurement conditions and interpreting measurement data.SOLUTION: A substance information database stores physical property case information that associates substance identification information that identifies a substance with at least one piece of measurement record information that is a set of information including continuous measurement data for the substance, information on measurement conditions of the measurement data, measured physical property values calculated from the measurement data, and measured data characteristic information that represents the characteristics of the measurement data. When a transmission / reception unit acquires substance information search conditions, a processing unit searches the substance information database to acquire substance case information that matches the substance information search conditions, and causes the transmission / reception unit to output the substance case information that matches the substance information search conditions acquired by the processing unit.SELECTED DRAWING: Figure 1

Description

[Technical field]

[0001] The present invention relates to a physical properties information retrieval system, a physical properties information retrieval method, and a physical properties information retrieval program which have a processor and a storage device having a substance information database that saves information on substances, and which, upon obtaining search conditions related to a substance, obtain information that matches the search conditions related to the substance from the substance information database, and output the information that matches the obtained search conditions. [Background technology]

[0002] Correct physical property values ​​are important in many cases. For example, correct physical property values ​​of materials are necessary to design products to ensure their durability and safety. In addition, it is essential that the physical property values ​​used are correct in materials informatics (MI) and process informatics (PI). In materials informatics and process informatics, if the physical property values ​​used are not correct, it is difficult to obtain appropriate results. Materials informatics is a general term for efforts to efficiently and quickly discover and prototype new materials by analyzing databases of experimental and simulation results related to materials using information science (informatics) methods. Process informatics is a general term for efforts to efficiently discover and optimize the synthesis and manufacturing methods of materials, such as how to make the materials discovered through materials informatics.

[0003] In order to obtain correct physical property values, it is necessary to obtain measurement data of the substance under appropriate measurement conditions, correctly interpret the measurement data, and correctly calculate the physical property values ​​from the measurement data. In order to properly determine the measurement conditions and interpret the measurement data, it is often the case that the measurement data and measurement conditions of substances that have been measured in the past are referred to.

[0004] Therefore, there is a technology that enables efficient collection of measurement data and measurement conditions of previously measured substances, which are referred to for determining measurement conditions and interpreting the measurement data.For example, Patent Document 1 describes a research and development support system that searches for and outputs information to support research and development from a database that stores computerized experimental data output from devices used by researchers in experiments, charts and graphs created based on the experimental data, ideas for research and development thought up by researchers, and notes regarding consideration of experimental results. [Prior art documents] [Patent documents]

[0005] [Patent Document 1] JP 2020-52602 A Summary of the Invention [Problem to be solved by the invention]

[0006] However, even if the technology described in Patent Document 1 is used to search a database for measurement data and measurement conditions of previously measured substances to be referenced for determining measurement conditions and interpreting measurement data, the technology described in Patent Document 1 obtains various information that is not the measurement data and measurement conditions of the substance, such as charts and graphs created based on experimental data, ideas for research and development thought up by researchers, and notes regarding consideration of experimental results, in association with the measurement data and measurement conditions of the substance. Therefore, even if the technology described in Patent Document 1 is used, there is a problem in that it takes time and effort to collect the measurement data and measurement conditions of previously measured substances to be referenced for determining measurement conditions and interpreting measurement data.

[0007] Therefore, an object of the present invention is to provide a physical property information retrieval system, a physical property information retrieval method, and a physical property information retrieval program that facilitate the collection of information regarding measurements of previously measured substances, which can be referenced for determining measurement conditions and interpreting measurement data. [Means for solving the problem]

[0008] In order to achieve the above object, one aspect of the physical property information retrieval system of the present invention is a physical property information retrieval system that includes a processor and a storage device that stores a substance information database that stores information about substances, and that, upon acquisition of search conditions related to a substance, retrieves information that matches the search conditions related to the substance from the substance information database and outputs the information that matches the acquired search conditions. The physical property information retrieval system includes a processing unit and a transmitting / receiving unit that transmits and receives data, and the substance information database stores substance identification information that identifies the substance, continuous measurement data for the substance, information on measurement conditions for the measurement data, and information calculated from the measurement data. and stores physical property case information that corresponds to at least one measurement record information which is a set of information of a measured physical property value to be measured and measurement data characteristic information which represents the characteristics of the measurement data, and when the transmission / reception unit acquires substance information search conditions which include at least one of information contained in the substance identification information, the measurement data, information contained in information of the measurement conditions of the measurement data, information contained in the measured physical property value, and information contained in the physical property identification information, the processing unit searches the substance information database to acquire substance case information that matches the substance information search conditions, and causes the transmission / reception unit to output the substance case information that matches the substance information search conditions acquired by the processing unit.

[0009] Moreover, one aspect of a physical property information search method of the present invention is a physical property information search method in a physical property information retrieval system having a processor and a storage device storing a substance information database storing information about substances, and upon acquiring search conditions related to a substance, acquiring information matching the search conditions related to the substance from the substance information database and outputting the acquired information matching the search conditions, wherein the substance information database stores physical property case information that associates substance identification information that identifies the substance with at least one measurement record information which is a set of information including continuous measurement data for the substance, information on measurement conditions of the measurement data, measured physical property values ​​calculated from the measurement data, and measurement data characteristic information representing characteristics of the measurement data, and upon acquiring substance information search conditions including at least one of the substance identification information, the measurement data, information included in the information on measurement conditions of the measurement data, information included in the measured physical property values, and information included in the physical property identification information, the processor searches the substance information database to acquire substance case information matching the substance information search conditions, and outputs the substance case information matching the acquired substance information search conditions.

[0010] Furthermore, one aspect of the physical property information retrieval program of the present invention is a physical property information retrieval program for a physical property information retrieval system, the physical property information retrieval program having a processor and a storage device storing a substance information database that saves information about substances, and which, upon acquisition of search conditions related to a substance, retrieves information that matches the search conditions related to the substance from the substance information database and outputs the information that matches the acquired search conditions, wherein the substance information database stores physical property case information that associates substance identifying information that identifies the substance with at least one measurement record information that is a set of information including continuous measurement data for the substance, information on measurement conditions of the measurement data, measured physical property values ​​calculated from the measurement data, and measurement data characteristic information that represents characteristics of the measurement data, and when the physical property information retrieval system acquires substance information retrieval conditions including at least one of the substance identifying information, the measurement data, information included in the information on measurement conditions of the measurement data, information included in the measured physical property values, and information included in the physical property identifying information, the processor is caused to search the substance information database to retrieve substance case information that matches the substance information retrieval conditions, and to output the substance case information that matches the acquired substance information retrieval conditions. Effect of the Invention

[0011] According to an exemplary embodiment of the present invention, it is possible to facilitate the collection of information regarding previously measured measurements of a substance, which can be used as a reference for determining measurement conditions and interpreting measurement data.

[0012] Other objects, configurations and advantages than those mentioned above will become apparent from the following description of the embodiments. [Brief description of the drawings]

[0013] [Figure 1] FIG. 1 is a diagram showing an example of a functional block diagram of a property information retrieval system according to an embodiment. [Diagram 2] FIG. 2 is a block diagram showing an example of the hardware configuration of the property information retrieval system according to the embodiment. [Diagram 3]FIG. 3 is an explanatory diagram for explaining the prominence and width of a peak. [Figure 4] FIG. 4 is an explanatory diagram for explaining a notation method in the knowledge graph format of this embodiment. [Figure 5A] FIG. 5A is a diagram showing an example of a property example information input screen 500A. [Figure 5B] FIG. 5B is a diagram showing an example of a physical property example information input screen 500B. [Figure 6] FIG. 6 is a diagram showing an example of a property example information input screen 600 in which the document frame 504 is expanded and the frames other than the document frame are reduced from the property example information input screen 500B in FIG. 5B. [Figure 7A] FIG. 7A is a diagram showing an example of the expanded substance specification information frame 501 on the physical property example information input screen 500B of FIG. 5B. [Figure 7B] FIG. 7B is a diagram showing an example of the expanded substance specification information frame 501 on the physical property example information input screen 500B of FIG. 5B. [Figure 8] FIG. 8 is a diagram showing an example of the measurement information frame 502 expanded on the physical property example information input screen 500B of FIG. 5B. [Figure 9] FIG. 9 is a diagram showing an example of the frame 503 of the developed analysis information on the physical property example information input screen 500B of FIG. 5B. [Figure 10] FIG. 10 is an explanatory diagram for explaining screen transitions for setting search conditions and displaying search results. [Figure 11] FIG. 11 shows an example of a substance information search condition input screen 1010. [Figure 12] FIG. 12 is an example of a search result list screen 1020 that displays a list of search results. [Figure 13A] FIG. 13A is an example of a search result list screen 1020 that displays a list of search results. [Figure 13B] FIG. 13B is an example of a search result list screen 1020 that displays a list of search results. [Figure 14]FIG. 14 is an example of a measurement record screen 1030 showing measurement curves, measured physical properties, and measurement data characteristic information. [Figure 15] FIG. 15 is an example of the analysis example display screen 1041. [Figure 16] FIG. 16 is an example of the measurement information display screen 1042. [Figure 17] FIG. 17 is an example of the calculation condition display screen 1043. DETAILED DESCRIPTION OF THE PREFERRED EMBODIMENTS

[0014] Hereinafter, an embodiment of the present invention will be described with reference to the drawings. However, the present invention is not to be interpreted as being limited to the description of the embodiment shown below. It will be easily understood by those skilled in the art that the specific configuration can be changed without departing from the concept or purpose of the present invention.

[0015] In the configurations of the invention described below, the same or similar configurations or functions are given the same reference numerals, and duplicated explanations are omitted.

[0016] In this specification, the terms "first," "second," "third," and the like are used to identify components and do not necessarily limit the number or order.

[0017] In this specification, as an example of various information, the term "XX table" may be used, but it may also be expressed as a data structure such as an "XX list" or "XX queue." Furthermore, the "XX table" may also be expressed as "XX information." When explaining identification information, the terms "identification information," "identifier," "name," "ID," "number," and the like are used, but these are interchangeable. EXAMPLES

[0018] <<System configuration>> Fig. 1 is a diagram showing an example of a functional block diagram of a physical property information retrieval system 1 in an embodiment. As shown in Fig. 1, the physical property information retrieval system 1 is connected to a user terminal 500 and a measurement control device 610 via a network NW. The physical property information retrieval system 1 is built on a server in a cloud environment. The physical property information retrieval system 1 may also be built on a server in an on-premise environment.

[0019] The user terminal 500 and the measurement control device 610 are devices used by a user who searches for information on substances. The user terminal 500 and the measurement control device 610 can transmit and receive information to and from the physical property information retrieval system 1 via the network NW. The user terminal 500 is a PC or the like used by an individual. The measurement control device 610 is a device that controls the measurement device 600. The measurement control device 610 causes the measurement device 600 to perform measurements based on measurement conditions, and generates continuous measurement data such as spectra. The measurement control device 610 also stores continuous measurement data measured using the measurement device 600. The measurement device 600 is, for example, a measurement device that uses chromatography, capillary electrophoresis, photoelectron spectroscopy, infrared absorption spectroscopy, nuclear magnetic resonance spectroscopy, fluorescence spectroscopy, X-ray fluorescence spectroscopy, visible / ultraviolet absorption spectroscopy, Raman spectroscopy, atomic absorption spectroscopy, flame emission spectroscopy, emission spectroscopy, X-ray absorption spectroscopy, X-ray diffraction, electron spin resonance spectroscopy, mass spectrometry, or the like.

[0020] The network NW may be a wired network or a wireless network. The network NW may be a global network such as the Internet or a local area network (LAN).

[0021] The physical property information retrieval system 1 includes a storage device 23, a transmission / reception unit 11, and a processing unit 12. The storage device 23 stores a substance information database 231. The substance information database 231 stores information about substances. The transmission / reception unit 11 transmits and receives data to and from a user terminal 500 and a measuring device 600.

[0022] The processing unit 12 includes a search unit 121 and a data registration unit 122 .

[0023] The search unit 121 acquires information that matches the search conditions from the substance information database 231 and outputs it to the transmitting / receiving unit 11.

[0024] The data registration unit 122 enables the user of the user terminal 500 to input data to be stored in the substance information database 231 using a knowledge graph, and stores the data input using the knowledge graph in the substance information database 231.

[0025] When search conditions are transmitted from the user terminal 500 or the measurement control device 610 to the physical property information retrieval system 1, the transmitting / receiving unit 11 acquires the search conditions and outputs the acquired search conditions to the searching unit 121. The searching unit 121 acquires information that matches the search conditions acquired from the transmitting / receiving unit 11 from the substance information database 231 and outputs it to the transmitting / receiving unit 11. Then, the transmitting / receiving unit 11 returns the information that matches the search conditions acquired from the searching unit 121 to the user terminal 500 or the measurement control device 610 that transmitted the search conditions.

[0026] When the user terminal 500 or the measurement control device 610 transmits information to the physical property information retrieval system 1 indicating that information will be stored in the substance information database 231, the data registration unit 122 replies with a template for physical property case information in knowledge graph format. When information to be stored in the substance information database 231 is input, the user terminal 500 or the measurement control device 610 transmits the information to be stored in the substance information database 231 to the physical property information retrieval system 1. The physical property information retrieval system 1 stores the received information to be stored in the substance information database 231 in the substance information database 231.

[0027] <Hardware configuration of physical property information retrieval system 1> Fig. 2 is a block diagram showing an example of a hardware configuration of the physical property information retrieval system 1. As shown in Fig. 2, the physical property information retrieval system 1 has a processor 21, a main memory device 22, a sub-memory device 23, an input device 24, an output device 25, a network I / F 26, and a bus 27 connecting these devices.

[0028] The physical property information retrieval system 1 can be realized by a general information processing device such as a PC or a server computer. The user terminal 500 and the measurement control device 610 can also be realized by using the same hardware resources as the physical property information retrieval system 1.

[0029] The processor 21 reads data and programs stored in the secondary storage device 23 into the main storage device 22, and executes the processing defined by the programs.

[0030] The main memory device 22 includes a volatile memory element such as a RAM, and stores the programs executed by the processor 21 and data.

[0031] The secondary storage device 23 is a device having a non-volatile storage element, such as an HDD (Hard Disk Drive) or an SSD (Solid State Drive), and stores programs, data, etc. The secondary storage device 23 stores a substance information database 231 and a physical property case information database 232, the details of which will be described later. The substance information database 231 stores data on substances. The physical property case information database 232 stores templates of records of the substance information database 231, which are used when the data registration unit 122 registers data (records) in the substance information database 231.

[0032] In addition, a search program 121a and a data registration program 122a are installed in the secondary storage device 23. The search unit 121 and the data registration unit 122 described above with reference to Fig. 1 are realized by the processor 21 reading the search program 121a and the data registration program 122a stored in the secondary storage device 23 into the main storage device 22 and executing them. The processor 21 is the processing unit 12.

[0033] The input device 24 is a device such as a keyboard or a mouse that accepts user operations and acquires information input by the user's operations. The output device 25 is a device such as a display that outputs information and presents information to the user by displaying it on a screen, for example.

[0034] The network I / F 26 is an interface for transmitting and receiving data to and from devices such as the user terminal 500 via the network NW. That is, the network I / F 26 is a transmitting / receiving device capable of transmitting and receiving information to and from the user terminal 500 via the network NW. The physical property information retrieval system 1 can use the network I / F 26 to transmit and receive data to and from devices such as the user terminal 500 connected to the network NW.

[0035] <Configuration of Substance Information Database 231> The substance information database 231 stores physical property case information that associates substance identification information that identifies a substance with at least one substance identification information that is a set of information including continuous measurement data for the substance, information on the measurement conditions of the measurement data, physical property values ​​calculated from the measurement data (referred to as "measured physical property values"), and measurement data characteristic information that indicates the characteristics of the measurement data. The physical property case information may also include information other than the substance identification information, such as a manufacturing method for the substance or information on literature in which the measurement data is published.

[0036] The physical property example information stored in the substance information database 231 is data for one substance.

[0037] The property identifying information is information that identifies a substance that can be a measurement target, such as a pure substance, an inorganic compound, an organic compound, or a resin. The property identifying information is, for example, the name of the substance. The property identifying information may be a list of the IUPAC name and common name for the substance. In addition, when the substance is a mixture such as a resin, the property identifying information may be the composition of the resin material.

[0038] The continuous measurement data for a substance may be, for example, measurement data from chromatography such as HPLC or gas chromatography. The measurement data may be measurement data from electrophoresis such as capillary electrophoresis or two-dimensional electrophoresis. The measurement data may be measurement data from spectroscopic measurement methods such as photoelectron spectroscopy, infrared absorption spectroscopy, nuclear magnetic resonance spectroscopy, fluorescence spectroscopy, X-ray fluorescence spectroscopy, visible / ultraviolet absorption spectroscopy, Raman spectroscopy, atomic absorption spectroscopy, flame emission spectroscopy, emission spectroscopy, X-ray absorption spectroscopy, X-ray diffraction, electron spin resonance spectroscopy, one-dimensional NMR, two-dimensional NMR, and the like. The measurement data may be measurement data from mass spectrometry, etc. The measurement data may be measurement data from thermal analysis such as DSC. The measurement data may also be image data from AFM or image data from SEM.

[0039] The information on the measurement conditions of the measurement data includes information on the parameters set in the measurement, and also includes information on the measurement method.

[0040] The measured physical property value is, for example, the position of a peak or the intensity of a peak in continuous measurement data for a substance.

[0041] The measurement data characteristic information includes at least one value that represents a characteristic of the shape of the measurement curve, which can be calculated from the measurement curve by numerical analysis, independent of the interpretation of the measurement curve created by plotting the measurement data. In addition, it is preferable that the value included in the measurement data characteristic information does not represent the physical properties of the substance that is the measurement target of the measurement data.

[0042] The measurement data characteristic information in this embodiment is, for example, a shape feature vector formed as a set (vector format) of information identifying peaks (peak position (value on the horizontal axis)), peak prominence, and peak width) for a measurement curve created by plotting measurement data and a differential measurement curve obtained by differentiating the measurement curve. The information identifying peaks can be calculated from the measurement data using a known algorithm. Note that the measurement curve may be smoothed, and the shape feature vector may be calculated from information identifying peaks in the smoothed measurement curve and information identifying peaks in a differential measurement curve of the smoothed measurement curve.

[0043] The information for identifying the peaks includes data on peaks having extreme values ​​(maximum and minimum values). That is, the peak detection result includes the horizontal axis value (for example, temperature in the case of a differential scanning calorimeter (DSC)), the peak prominence, and the peak width for two types of peaks: a peak with a maximum value that protrudes upward and a peak with a minimum value that concaves downward.

[0044] 3 is an explanatory diagram for explaining the prominence of a peak and the width of a peak. The prominence of a peak is the height of descent from the peak apex (extremum) to the position where the height (intensity) of descent from the peak apex (extremum) is the smallest in the movement path where the height (intensity) of descent from the peak apex (extremum) is the smallest when moving on the measurement curve from the peak apex (extremum) to the peak apex (extremum) where the apex (extremum) is higher (has a larger intensity) than the peak apex (extremum). When the height (intensity) of the peak apex (extremum) is the largest (or the smallest) in the measurement curve, the prominence of the peak is the height (intensity) of the peak apex (extremum) relative to the baseline.

[0045] In Figure 3, peak 1 has a peak prominence of p1 and a peak width of w1. Similarly, peak 2 has a peak prominence of p2 and a peak width of w2. Furthermore, peak 3 has a peak prominence of p3 and a peak width of w3. The prominence of peak 1 is p1 because the measurement curve intersects with peak 2 at minimum value c (it must drop to minimum value c at the very least). The prominence of peak 2 is p2 because the measurement curve intersects with peak 3 (a peak higher than peak 2) at minimum value b. The maximum value of peak 3 is the maximum value, so the prominence is p3. The width of the peak is taken as the width of the half prominence.

[0046] <<Processing>> Next, a description will be given of the processing of the physical property information retrieval system 1. As described above, the retrieval unit 121 retrieves conditions matching the search conditions from the substance information database 231. The data registration unit 122 accepts input of information about substances to be registered in the substance information database 231 using a graph in a knowledge graph format, and saves the input information about substances in the substance information database 231.

[0047] In the following, first, the storage of information related to substances performed by the data registration unit 122 will be described, and then an example of a search performed by the search unit 121 will be described.

[0048] <1. Storage of information on substances in the substance information database 231, Figures 4 to 9> A user operates the user terminal 500 or the measurement control device 610 to cause the user terminal 500 or the measurement control device 610 to access the physical property information retrieval system 1. When the physical property information retrieval system 1 is accessed from the user terminal 500, the data registration unit 122 transmits condition input screen information to the user terminal 500.

[0049] The data registration unit 122 acquires a template of the physical property case information to be stored in the substance information database 231 from the physical property case information database 232, and converts the acquired template of the physical property case information into a knowledge graph format. Then, the data registration unit 122 generates physical property case information input screen information including information on the configuration of the physical property case information input screen including information on the template of the physical property case information in the knowledge graph format, and information to display the physical property case information input screen on the user terminal 500 or the measurement control device 610. The physical property case information input screen (see FIG. 5A and FIG. 5B) is a screen that displays the template of the physical property case information in the knowledge graph format and accepts the input of the physical property case information. Furthermore, the data registration unit 122 causes the transmission / reception unit 11 to transmit the generated physical property case information input screen information to the user terminal 500 or the measurement control device 610. The following describes a method of notating the knowledge graph format of this embodiment. Next, an example of the physical property case information input screen will be described.

[0050] As described above, the data registration unit 122 generates physical property case information knowledge graph information in the form of a knowledge graph from a template for physical property case information, outputs the physical property case information knowledge graph information to the user terminal 500 and the measurement control device 610, and upon acquiring physical property case information created based on the physical property case information knowledge graph information, stores the physical property case information created based on the acquired physical property case information knowledge graph information in the substance information database 231.

[0051] <Knowledge graph format notation method> Fig. 4 is an explanatory diagram for explaining the notation method of the knowledge graph format of this embodiment. The notation method of the knowledge graph format of this embodiment is a knowledge graph format that incorporates the notation method used for class diagrams of UML (UNL: Unified Modeling Language). As shown in Fig. 4, the notation method of the UML class diagram incorporated in the knowledge graph uses a class 401, a class name 402, an instance, an attribute and an attribute value 403, a relation 404, an association name 405, a multiplicity 406, a generalization relation 407, a frame 408, and a frame name 409.

[0052] In the knowledge graph of this embodiment, "classes" and "instances" are used, which correspond to nodes. Classes function as "templates." Specific information that is input using a class is called an "instance." Figure 4 shows a knowledge graph in which nodes represent "classes."

[0053] As shown in FIG. 4, a class represents a concept such as "material" or "product". A class is represented by a rectangular box. The rectangular box representing class 401 is divided by a line into a class name section in which class name 402 is written, and an attribute list section. Attribute and attribute value 403 is a pair of an attribute and an attribute value. An attribute is a property of a class. An attribute value is a value for an attribute. As shown in FIG. 4, for example, class 401 is a class whose class name 402 is "material". The attribute and attribute value 403 included in the attribute list of class 401 is "material name", and the attribute value is "character string (specific material name)".

[0054] In addition, in the knowledge graph of this embodiment, arrows 404 representing relations (edges) 404 are drawn between multiple classes that are significantly related to each other. In the knowledge graph of this embodiment, arrows 404 connecting multiple classes indicate that there is a significant relationship between the multiple classes. Relation name 405 indicates the meaning of the multiple classes connected by the arrow. Usually, relation name 405 is a verb that indicates how the multiple classes that are related to each other behave. Multiplicity 406 indicates a limit on the number of classes on one side of arrow 404 (the relationship shown by the arrow) for the class on the other side of the arrow in the relationship between the multiple classes shown by relation (arrow) 404.

[0055] A generalization relationship (inheritance) 407 indicates that a general class (parent class) and a specialized class (child class) for the general class (parent class) have a generalization-specialization (general-specialized) relationship. The generalization relationship (inheritance) 407 is indicated by an arrow 407 with a triangle on the parent class side.

[0056] A frame 408 represents a group of nodes that includes multiple nodes that can be grouped together. The frame 408 is represented as a rectangle that encloses multiple nodes that can be grouped together. The name of the frame 409 is drawn in the upper left corner of the rectangle that represents the frame.

[0057] The attributes and attribute values ​​403, relations 404, relation names 405, multiplicities 406, generalization relations 407, and frames 408 described above are also used in the knowledge graph in which nodes represent "instances (specific information of a class)".

[0058] <Example of physical property information input screen> Fig. 5A is a diagram showing an example of a physical property case information input screen 500A. Fig. 5A is an example of a physical property case information input screen 500A for creating physical property case information that stores a new substance and its measurement data. The physical property case information input screen 500A in Fig. 5A includes a frame 501 for substance identification information, a frame 502 for measurement information, and a frame 503 for analysis information. These frames shrink and expand when clicked. The frame 501 for substance identification information includes "material class" for inputting substance identification information.

[0059] The measurement information frame 502 and the analysis information frame 503 are at least one measurement record information which is a set of information including continuous measurement data for a substance, information on the measurement conditions of the measurement data, measurement property values ​​calculated from the measurement data, and measurement data characteristic information representing the characteristics of the measurement data.

[0060] The measurement information frame 502 has classes for inputting information on the measurement conditions of the measurement data. The measurement information frame 502 has a "specimen piece class" for inputting sample information, a "measurement class" for inputting information on the measurement environment, a "measurement device class" for inputting information on the measurement device, a "measurement curve class" for inputting measurement data, and a "measurement condition class" for inputting information on the measurement conditions.

[0061] The analysis information frame 503 includes a class for inputting measured physical property values ​​calculated from the measurement data, and a class for inputting measured data characteristic information that represents the characteristics of the measurement data. The analysis information frame 503 includes a "characteristic class" for inputting measured physical property values, and a "shape feature class" for inputting measured data characteristic information.

[0062] FIG. 5B is a diagram showing an example of a physical property case information input screen 500B. FIG. 5B is an example of a physical property case information input screen 500B for creating physical property case information that stores a substance described in a literature and its measurement data. In addition to the physical property case information input screen 500A of FIG. 5A, the physical property case information input screen 500B of FIG. 5B has an "information source frame 504" which is a frame of literature. Similar to the frames 501 to 503 of FIG. 5A, the frames 501 to 504 shown in FIG. 5B are contracted and expanded when clicked. Also, similar to the physical property case information input screen 500A of FIG. 5A, when right-clicking on the physical property case information input screen 500B of FIG. 5B, a menu is displayed that displays "Add and delete classes, class names, instances, attributes and attribute values, relations, association names, multiplicities, generalization relations, frames, and frame names," and the selected operation is executed.

[0063] FIG. 6 is a diagram showing an example of a property example information input screen 600 in which the document frame 504 is expanded from the property example information input screen 500B in FIG. 5B, and frames other than the document frame are reduced.

[0064] In the document frame 504, the name of the document information class "Handbook" is entered, and an instance with the instance name "Handbook" is created. The "Handbook" instance has attributes such as the name of the handbook in which the physical property example information is written, the title of the physical property example information, figures, and summaries. All unedited classes included in the "Handbook" instance are linked to the "Information Source Class."

[0065] As shown in Fig. 6, on the property case information input screen, the property case information is displayed in a knowledge graph format, so that it is easy to grasp the components of the property case information. Furthermore, on the property case information input screen, the property case information is displayed in a knowledge graph format, so that the parts into which information is to be input (instances and frames) can be expanded and the parts into which information is not to be input (instances and frames) can be reduced in size, so that the parts into which information is to be input (instances and frames) can be displayed relatively large. This makes it easy to input information into the property case information. In turn, it makes it easy to register the property case information in the substance information database 231.

[0066] Fig. 7A is a diagram showing an example of frame 501 of substance identification information expanded on physical property example information input screen 500B of Fig. 5B. In frame 501 of substance identification information in Fig. 7A, an example of repeated processing of a material is described, and attributes and specific names of each instance are omitted.

[0067] Fig. 7B is a diagram showing an example of the expanded substance identification information frame 501 on the physical property example information input screen 500B of Fig. 5B. The attribute values ​​of each instance are input in the substance identification information frame 501 of Fig. 7B. However, in Fig. 7B, the description of specific values ​​of the attribute values ​​is omitted.

[0068] Fig. 8 is a diagram showing an example of the measurement information frame 502 expanded on the physical property example information input screen 500B of Fig. 5B. The measurement information frame 502 of Fig. 8 shows, as an example, the measurement information frame 502 in the case where a DSC is used for measurement.

[0069] The measurement information frame 502 has classes for inputting information on the measurement conditions of the measurement data. The measurement information frame 502 has a "specimen piece class" for inputting sample information, a "measurement class" for inputting information on the measurement environment, a "measurement device class" for inputting information on the measurement device, a "measurement curve class" for inputting measurement data, and a "measurement condition class" for inputting information on the measurement conditions.

[0070] Fig. 9 is a diagram showing an example of the analysis information frame 503 expanded on the physical property example information input screen 500B of Fig. 5B. The analysis information frame 503 of Fig. 0 shows, as an example, the analysis information frame 503 in the case where DSC is used for measurement.

[0071] The analysis information frame 503 includes a class for inputting measured physical property values ​​calculated from the measurement data, and a class for inputting measured data characteristic information that represents the characteristics of the measurement data. The analysis information frame 503 includes a "characteristic class" for inputting measured physical property values, and a "shape feature class" for inputting measured data characteristic information.

[0072] <2. Example of search using substance information database 231, Figs. 10 to 17> FIG. 10 is an explanatory diagram for explaining screen transitions for setting search conditions and displaying search results. In the physical property information retrieval system 1, search conditions are set and search results are displayed using a GUI (Graphical User Interface). As shown in FIG. 10, search conditions (substance information retrieval conditions) including at least one of the following information is input to a substance information retrieval condition input screen 1010: material identification information, such as thermal property information, sample information, measurement information, and shape characteristic vector; measurement data; information included in information on measurement conditions of the measurement data; information included in measurement data characteristic information; and information included in the physical property information. The information on the substance information retrieval condition input screen 1010 is transmitted from the physical property information retrieval system 1 to the user terminal 500 or the measurement control device 610. When the user terminal 500 or the measurement control device 610 transmits substance information search conditions inputted into the user terminal 500 or the measurement control device 610 using the substance information search condition input screen 1010 to the physical property information retrieval system 1, the retrieval unit 121 searches the substance information database 231 to acquire substance case information that matches the substance information search conditions, and causes the transmission / reception unit 11 to output (transmit) the substance case information that matches the substance information search conditions acquired by the information retrieval unit to the user terminal 500 or the measurement device 600. Then, the user terminal 500 or the measurement device 600 displays the substance case information as shown in Figs. 12 to 17.

[0073] As will be described in detail below, FIG. 11 is an example of a substance information search condition input screen 1010. FIGS. 12, 13A, and 13B are examples of a search result list screen 1020 that displays a list of search results. FIG. 14 is an example of a measurement record screen 1030 that shows a measurement curve, measured physical property values, and measured data characteristic information. FIG. 15 is an example of an analysis example display screen 1041. FIG. 16 is an example of a measurement information display screen 1042. FIG. 17 is an example of a calculation condition display screen 1043. Each screen will be described in detail below.

[0074] The substance information search condition input screen 1010 shown in FIG. 11 has a thermal property input area 1110 for accepting input of thermal property information, a substance identification information input area 1120 for inputting substance identification information, a measurement condition input area 1130 for inputting information on measurement conditions, a measurement result input area 1140 for inputting measured physical property values ​​and measurement data characteristic information, and a search start button 1150 that, when pressed, sends the substance information search conditions entered on the substance information search condition input screen 1010 to the physical property information retrieval system 1.

[0075] In the thermal property input area 1110, when a property attribute registered in the thermal property information is selected from a pull-down menu, an input form corresponding to the type of the attribute value is displayed. For example, when the attribute is a thermal property (1111), the type of the attribute value is set to a classification for selecting an attribute value from a registration list, and the input form for the attribute value is set to select an item such as melting, crystallization, or enthalpy relaxation from a pull-down menu. When the attribute is a substance (1112), the type of the attribute value is set to a character string, and the input form for the attribute value is set to input a character string used in a keyword search. When the attribute is a peak temperature (1113), the type of the attribute value is set to a number, and the input form for the attribute value is set to input a search range for the number. When an attribute is specified from a pull-down menu and the attribute value is left blank (1114), the attribute is not used as a search condition, but the attribute value is displayed in the search result list. When an add button 11115 arranged in the input area is clicked, a pull-down for attribute selection is added. When a delete button 1116 is clicked, the attribute selection pull-down and the input form for the attribute value are deleted. The sample information input area and the measurement information input area also have the same configuration.

[0076] Next, the details of the measurement result input area 1140 will be described. When the measurement curve input button 1141 is clicked, another screen for selecting a measurement curve is displayed. When a measurement curve is selected on that screen, the selected measurement curve, its differential measurement curve, and each peak detection result are displayed. When a check 1142 is placed in the leftmost column of the table of the peak list of the measurement curve, that peak is selected, and a feature vector (temperature, prominence, width) is registered in the feature value column 1143 of the detection condition of the peak included in the measurement curve. The user inputs numerical values ​​in the lower limit 1144 and upper limit 1145 columns of the feature vector search, referring to the value of the feature vector. For the differential measurement curve, a peak of interest is selected in the same procedure, and a search range of the feature vector is input. When the search start button 11150 at the bottom of the screen is clicked, the substance information search conditions entered in the substance information search condition input screen 1010 are sent to the physical properties information search system 1, and an AND search of the substance information search conditions is executed.

[0077] A search result list screen 1020, which displays a list of search results shown in Fig. 12, shows a search result list. The attributes entered on the substance information search condition input screen 1010 shown in Fig. 11 are assigned to the items in each column of the result list. The attribute values ​​of the searched measurement curves are displayed on a row-by-row basis. If the user wishes to check the details of the searched measurement curve, the user clicks on a display button 1201 located on the left side of the list, and the details of the measurement curve are displayed on a separate screen.

[0078] Note that default display items are provided for samples and thermal properties. If the sample contains multiple materials, all materials are displayed in the list, and if the measurement curve contains multiple thermal properties, all thermal properties are displayed in the list. The user specifies display items other than the default display items by inputting search conditions. For example, if you want to display the peak temperature of the thermal properties, set the peak temperature in the pull-down menu. If you want to check the details of the physical property information included in the displayed measurement curve, click the display button 1201 located at the left end of the list, and the details of the measurement curve will be displayed on the measurement information display screen (see Figure 16). Also, if you click the save button 1202, a file save screen will be displayed (not shown), and you can specify a file format such as CSV to save the search result list.

[0079] Figures 13A and 13B are examples of a search result list screen 1020 that displays a list of search results. As shown in Figures 13A and 13B, various functions can be added to the search result list screen 1020. The search result list screen 1020 shown in Figures 13A and 13B is an example in which a similarity calculation function for shape feature vectors has been added.

[0080] The similarity may be calculated using the norm distance between the shape feature vector of the input measurement curve and the shape feature vector of the searched measurement curve. Also, it is possible to perform calculations by weighting the vector components of interest. FIG. 13A shows a list of search results before similarity calculation. A row 1301 for setting the weight of the vector components is provided, and the weight is set. Components with a weight set to 0 are not used in norm distance calculation. Clicking the normalization button 1302A normalizes each vector component and calculates the norm distance, and the screen switches to that of FIG. 13B.

[0081] The normalized vector components and norm distance are displayed. A sort button 1303 is provided for each column, and clicking the sort button for norm distance sorts the data in ascending order of norm distance. The sort buttons for each vector component can also be used to check for outliers. To return to the weighting settings, click the measurement value button 1302B to return to the screen in FIG. 13A.

[0082] 14, the measurement record screen 1030 showing the measurement curve, the measured physical property values, and the measured data characteristic information is provided with a measurement curve and differential measurement curve display area 1410, and a thermal property property display area 1420. The thermal property property display area 1420 displays all the thermal properties, substances, physical property values, and interpretations associated with the measurement curve. For example, the list display shows only the peak temperature, but the peak area (entropy of fusion), the start temperature and end temperature of the peak, and the interpretation of the peak are displayed if they are registered. The peaks and steps are assigned IDs, and the positions of the peaks and steps are indicated by arrows 1403 in the graph area.

[0083] When the entropy of fusion is calculated as the sum of the entropy of multiple peaks, the calculated value of the entropy of fusion is displayed in the row of the main peak, and the IDs of the multiple peaks used in the calculation are displayed in the interpretation column (1404).

[0084] Furthermore, when a shape feature vector is selected as a search condition, the input measurement curve (dotted line) is displayed together with the searched measurement curve (solid line) in the measurement curve and differential measurement curve display area 1410. Clicking the analysis example display button 1405 at the bottom of the screen displays an analysis example display screen 1041 (see FIG. 15) including the measurement curve, clicking the measurement information display button 1406 displays a measurement information display screen 1042 (see FIG. 16), and clicking the calculation condition display button 1407 displays a calculation information display screen 1043 (see FIG. 17) as a separate screen.

[0085] 15 shows an example of an analysis case display screen 1041, which displays a title 1501 of the analysis case, a graph 1502 of the analysis case, an explanation 1503 of the graph, and an interpretation 1504 of the analysis case. The graph 1502 of the analysis case displays multiple measurement curves, including the selected measurement curve. The interpretation 1504 of the analysis case displays an interpretation obtained from a comparison of the multiple measurement curves. If the user wishes to know more detailed information about the analysis case, the user clicks on the literature reference button 1505 to display the handbook in which the analysis case is described.

[0086] 16, an example of the measurement information display screen 1042 is provided with a measurement device property display area 1601 and a measurement condition property display area 1602. Measurement device properties that affect DSC measurement include the type of device used (device manufacturer, device model number, analysis mode, etc.), the type of sample pan, the material and mass of the reference sample, etc. These properties are displayed in a table format in the measurement device property display area 1601.

[0087] A display area 1602 of the measurement condition properties displays the heat pattern, gas type, etc. The heat pattern is displayed not only in a table but also in a graph. In the case of thermal analysis, since the measurement curve changes depending on the thermal history of the sample, it is necessary to set not only the heat pattern when the measurement curve was measured, but also the heat pattern before the measurement.

[0088] The heat pattern is set to a first temperature rise (run1), a temperature drop (run2), followed by a second temperature rise (run3) and a temperature drop (run4), and all runs are displayed. If the run from which the measurement curve was obtained is run3, run3 is displayed in bold line 1603 and bold text 1604. Several heat patterns are set, including ramp (incline), step, and single frequency vibration. If the pattern is ramp, the start temperature, end temperature, temperature change rate, and hold time are displayed.

[0089] The user checks the measurement device properties and measurement condition properties, modifies them if necessary, and then saves the measurement information. Clicking the Save button 1605 displays a file save screen (not shown). Specify the file format and save the measurement conditions. If the measurement device measurement condition setting file format is supported, it will be saved in that format, and if not, it will be saved in a general-purpose format such as CSV format.

[0090] An example of the calculation information display screen 1043 shown in FIG. 17 has a display area 1701 of the measurement curve and the differential measurement curve, and a display area 1702 of the calculation conditions and the calculation results. In the DSC, it is necessary to set the baseline type, the start point, and the end point. In the display area 1701 of the measurement curve and the differential measurement curve, the positions of the start point and the end point of the baseline are indicated by a + mark 1703, and the baseline 1704 is indicated by a line segment or a curve. In the display area 1702 of the calculation conditions and the calculation results, the calculation results are displayed together with the baseline type, the start point, and the end point. In order to identify which peak or step the calculation conditions are set for, IDs are assigned to the peaks and steps and displayed in the graph and the table. The user checks the calculation conditions and the calculation results and saves the calculation conditions. When the save button 1705 is clicked, a file save screen is displayed (not shown). The file format is specified and the calculation conditions are saved. If the calculation condition setting file format of the measurement curve analysis software is supported, it is saved in that format, and if not supported, it is saved in a general-purpose format such as a csv format. The user refers to the output CSV file, sets the calculation conditions in the analysis software, and executes the calculation of thermophysical properties.

[0091] <Effects of the Invention> In this way, processing unit 12 (search unit 121) acquires substance information search conditions including at least one of the substance identification information, measurement data, information included in the measurement method of the measurement data, information included in the measurement conditions of the measurement data, information included in the measurement data characteristic information, and information included in the physical property information of the substance. Processing unit 12 (search unit 121) can then acquire and output physical property case information that matches the substance information search conditions from substance information database 231. The physical property case information includes at least one measurement record information pair of the measurement data and the measurement condition information of the substance, measurement data characteristic information that indicates the characteristics of the measurement data, and physical property information calculated based on the measurement data.

[0092] Therefore, it becomes easy to use the measurement data, measurement conditions, and characteristics of the measurement data stored in the substance information database. As a result, the physical property information retrieval system 1 (property information retrieval method, property information retrieval program) makes it easy to collect information on the measurement of previously measured substances, which is referenced for determining the measurement conditions and interpreting the measurement data.

[0093] Furthermore, the physical property information retrieval system 1 facilitates the examination of the measurement conditions of a substance and the analysis of the properties of the substance as in the following 1 to 3. 1. Measurement data, measurement conditions, and characteristics of the measurement data of a substance similar to the sample to be measured can be obtained from the substance information database, and the measurement conditions for the sample to be measured can be examined. By examining in this manner, for example, it becomes easy to determine appropriate measurement conditions for the sample to be measured. 2. Measurement data measured in the past can be obtained from the substance information database, and it becomes easy to verify the measurement data measured in the past. 3. It becomes easy to find common and incommon properties between multiple substances by comparing the measurement data, measurement conditions, and characteristics of the measurement data between multiple substances.

[0094] In addition, the physical property information retrieval system 1 (physical property information retrieval method, physical property information retrieval program) can reduce the energy required for examining the measurement conditions of a substance and analyzing the properties of the substance, as well as the amount of carbon dioxide emitted, thereby suppressing global warming.

[0095] The measurement data characteristic information includes a set of information on a peak position, a peak prominence, and a peak width for a measurement curve created by plotting continuous measurement data for the substance. This information does not depend on the interpretation of the measurement data, and therefore clearly represents the characteristics of the shape of the measurement data. As a result, it becomes easier for a user to obtain the desired measurement data.

[0096] The measurement data characteristic information includes a set of information on a peak position, a peak prominence, and a peak width for a differential measurement curve obtained by differentiating a measurement curve created by plotting continuous measurement data for the substance. Since this information does not depend on the interpretation of the measurement data, it clearly represents the characteristics of the shape of the measurement data. As a result, it becomes easier for a user to obtain the desired measurement data.

[0097] The data registration unit 122 also generates physical property case information knowledge graph information in the form of a knowledge graph based on a template for the physical property case information, outputs the physical property case information knowledge graph information to the user terminal 500 and the measurement control device 610, and upon acquiring the physical property case information created based on the physical property case information knowledge graph information, stores the physical property case information created based on the acquired physical property case information knowledge graph information in the substance information database 231.

[0098] Here, since the information to be stored in the substance information database 231 is input using a template of physical property case information (the classes in FIGS. 4 to 9) represented in a knowledge graph format, it becomes easy to grasp the information to be stored in the substance information database 231 during the input process. Therefore, the physical property information retrieval system 1 makes it easy to input the information to be stored in the substance information database 231.

[0099] Furthermore, the property information retrieval system 1 can be constructed on a server in a cloud environment, which makes it easier to construct the property information retrieval system 1.

[0100] Furthermore, the property information retrieval system 1 can be built on a server in an on-premise environment, which makes it easier to maintain the property information retrieval system 1.

[0101] In addition, each of the above configurations, functions, processing units, processing means, etc. may be realized in part or in whole by hardware, for example, by designing them as integrated circuits. The present invention can also be realized by software program code that realizes the functions of the embodiments. In this case, a storage medium on which the program code is recorded is provided to a computer, and a processor included in the computer reads the program code stored in the storage medium. In this case, the program code itself read from the storage medium realizes the functions of the above-mentioned embodiments, and the program code itself and the storage medium storing it constitute the present invention. Examples of storage media for supplying such program code include flexible disks, CD-ROMs, DVD-ROMs, hard disks, SSDs (Solid State Drives), optical disks, magneto-optical disks, CD-Rs, magnetic tapes, non-volatile memory cards, ROMs, etc.

[0102] Furthermore, the program code for realizing the functions described in this embodiment can be implemented in a wide range of program or script languages, such as assembler, C / C++, perl, Shell, PHP, Python, Java (registered trademark), etc.

[0103] Furthermore, the program code of the software that realizes the functions of the embodiments may be distributed over a network and stored in a storage means such as a computer's hard disk or memory, or in a storage medium such as a CD-RW or CD-R, and the processor of the computer may read out and execute the program code stored in the storage means or storage medium.

[0104] In the above-mentioned embodiment, the control lines and information lines are shown as those considered necessary for the explanation, and not all the control lines and information lines are shown in the product. All the components may be connected to each other. [Explanation of symbols]

[0105] 1: Physical properties information search system 11: Transmitter / receiver 12: Processing section 121: Search Department 121a: Search program 122: Data registration department 122a; Data registration program 21: Processor 22: Main memory 23: Secondary storage device 231: Substance Information Database 232: Physical properties example database 24: Input device 25: Output device 26: Network I / F 27: Bus 500: User terminal 600: Measuring equipment 610: Measurement control device NW: Network

Claims

1. A physical properties information retrieval system comprising a processor and a storage device having a substance information database that stores information on substances, the physical properties information retrieval system retrieving, upon acquisition of search conditions related to a substance, information that matches the search conditions related to the substance from the substance information database, and outputting the information that matches the acquired search conditions, A processing unit and a transmitting / receiving unit for transmitting and receiving data, The substance information database includes: Substance identification information that identifies the substance; storing at least one measurement record information set of information including continuous measurement data for the substance, information on measurement conditions for the measurement data, a measurement property value calculated from the measurement data, and measurement data characteristic information representing characteristics of the measurement data; and When the transmitting / receiving unit acquires substance information search conditions including at least one of the substance identification information, the measurement data, information included in information of the measurement conditions of the measurement data, information included in the measured physical property value, and information included in the physical property identification information, the processing unit searches the substance information database to obtain substance case information that matches the substance information search conditions; causing the transmitting / receiving unit to output substance case information that matches the substance information search condition acquired by the processing unit; Physical properties information search system.

2. 2. The physical property information retrieval system according to claim 1, The measurement data characteristic information includes a set of information on a peak position, a peak prominence, and a peak width, which identify a peak in a measurement curve created by plotting continuous measurement data for the substance. Physical properties information search system.

3. 2. The physical property information retrieval system according to claim 1, The measurement data characteristic information includes a set of information on a peak position, a peak prominence, and a peak width, which identify a peak in a differential measurement curve obtained by differentiating a measurement curve created by plotting continuous measurement data for the substance. Physical properties information search system.

4. 2. The physical property information retrieval system according to claim 1, The physical property information retrieval system further includes a data registration unit, The data registration unit generates property case information knowledge graph information by converting the template of the property case information into a knowledge graph format; Outputting the property case information knowledge graph information; When the physical property case information created based on the physical property case information knowledge graph information is obtained, storing the property case information created based on the acquired property case information knowledge graph information in a substance information database; Physical properties information search system.

5. 2. The physical property information retrieval system according to claim 1, The physical property information search system is constructed on a server in a cloud environment. Physical properties information search system.

6. 2. The physical property information retrieval system according to claim 1, The physical property information search system is constructed on a server in an on-premise environment. Physical properties information search system.

7. A physical property information retrieval method in a physical property information retrieval system, comprising: a processor; and a storage device having a substance information database that stores information about substances, the physical property information retrieval method comprising, when a search condition related to a substance is acquired, acquiring information that matches the search condition related to the substance from the substance information database, and outputting the information that matches the acquired search condition, The substance information database includes: Substance identification information that identifies the substance; storing at least one measurement record information set of information including continuous measurement data for the substance, information on measurement conditions for the measurement data, a measurement property value calculated from the measurement data, and measurement data characteristic information representing characteristics of the measurement data; and When a substance information search condition including at least one of the substance identification information, the measurement data, information included in information of the measurement conditions of the measurement data, information included in the measured physical property value, and information included in the physical property identification information is acquired, The processor searches the substance information database to obtain substance case information that matches the substance information search conditions; Output substance case information that matches the acquired substance information search criteria, How to search for physical property information.

8. A physical property information retrieval program for a physical property information retrieval system, comprising: a processor; and a storage device having a substance information database that stores information about substances, the physical property information retrieval program retrieving information that matches the search conditions for a substance from the substance information database when a search condition for a substance is acquired, and outputting the information that matches the acquired search condition, The substance information database includes: Substance identification information that identifies the substance; storing at least one measurement record information set of information including continuous measurement data for the substance, information on measurement conditions for the measurement data, a measurement property value calculated from the measurement data, and measurement data characteristic information representing characteristics of the measurement data; and When the physical property information retrieval system acquires substance information retrieval conditions including at least one of the substance identifying information, the measurement data, information included in information of the measurement conditions of the measurement data, information included in the measured physical property value, and information included in the physical property identifying information, The processor, searching the substance information database to obtain substance case information that matches the substance information search conditions; Output substance case information that matches the acquired substance information search criteria, A program for searching physical property information.

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