Information processing method, information processing system, and information processing program

Abstract

In this information processing system 10, a display control unit 15J generates a reaction pathway image representing a catalyst cycle by using elementary reaction pathway information, which represents an elementary reaction pathway in which one or a plurality of products are generated from one or a plurality of reactants via a transition state. The display control unit 15J then outputs the reaction pathway image to a display unit (output unit 13). The display control unit 15J connects, with a first line image corresponding to a transition state included in the elementary reaction pathway information, schematic images that represent each of the reactant(s) and the product(s) included in the elementary reaction pathway information and that include chemical species name information in which a chemical species constituting each of the reactant(s) and the product(s) is represented by a character string composed of a molecular formula of the chemical species and an identification number. The display control unit also connects, with a second line image, schematic images of at least one of the reactant(s) and the product(s) which have a constituent chemical species in common between a plurality of mutually different pieces of the elementary reaction pathway information.

Description

Information processing method, information processing system, and information processing program

[0001] FIELD Embodiments of the present invention relate to an information processing method, an information processing system, and an information processing program.

[0002] A system for visualizing reaction pathways by displaying them has been disclosed. For example, a technology has been disclosed for generating a tree-structured reaction network diagram in which reaction pathways are connected from starting materials to intermediate products and final products produced by chemical reactions.

[0003] However, conventional techniques focus on searching for reaction conditions related to reaction pathways, making it difficult to generate and visualize reaction pathways in catalytic cycles.

[0004] Japanese Patent Application Laid-Open No. 2021-163422

[0005] The present invention has been made in consideration of the above, and aims to provide an information processing method, an information processing system, and an information processing program that can generate and visualize reaction paths of catalytic cycles.

[0006] An information processing method according to an embodiment is an information processing method executed by an information processing device, which generates a reaction path image representing a catalytic cycle using elementary reaction path information representing an elementary reaction path in which one or more products are produced from one or more reactants via a transition state, and outputs the reaction path image to a display unit. In generating the reaction path image representing the catalytic cycle, schematic images representing each of the reactants and the products included in the elementary reaction path information and including chemical species name information in which the chemical species constituting each of the reactants and the products are represented by character strings consisting of the molecular formulas and identification numbers of the chemical species are connected with a first line image corresponding to the transition state included in the elementary reaction path information, and between multiple different elementary reaction path information, the schematic images of at least one of the reactants and the products that are common constituent chemical species are connected with a second line image.

[0007] FIG. 1 is an explanatory diagram of an example of an information processing system according to an embodiment. FIG. 2 is an explanatory diagram of an example of an input structure. FIG. 3 is an explanatory diagram of an example of a search result for an elementary reaction path. FIG. 4 is an explanatory diagram of an example of a transition state classification process performed by a transition state identification unit. FIG. 5 is a schematic diagram of an example of a display image of a classification result performed by a display control unit. FIG. 6 is a schematic diagram of an example of a display image of a classification result performed by a display control unit. FIG. 7 is an explanatory diagram of an example of elementary reaction path information. FIG. 8 is a schematic diagram of an example of a data configuration of chemical species management information. FIG. 9 is a schematic diagram of an example of a data configuration of elementary reaction management information. FIG. 10 is a schematic diagram of an example of a reaction path image. FIG. 11 is a schematic diagram of an example of a reaction path image. FIG. 12 is a schematic diagram of an example of a reaction path image. FIG. 13 is a schematic diagram of an example of a reaction path image. FIG. 14 is a schematic diagram of an example of a reaction path image. FIG. 15 is an explanatory diagram of an example of a reaction path image. FIG. 16 is an explanatory diagram of an example of a reaction path image. FIG. 17A is a schematic diagram of an example of simulation information. Fig. 17B is a schematic diagram of an example of simulation information. Fig. 18 is a sequence diagram showing an example of the flow of information processing executed in a data processing system. Fig. 19 is a flowchart showing an example of the flow of information processing executed by the information processing system. Fig. 20 is a hardware configuration diagram.

[0008] Hereinafter, embodiments of an information processing method, a data structure, an information processing system, and an information processing program will be described in detail with reference to the accompanying drawings.

[0009] FIG. 1 is an explanatory diagram of an example of a data processing system 1 according to this embodiment.

[0010] The data processing system 1 includes an information processing system 10 and a simulation system 16. The information processing system 10 and the simulation system 16 are connected to each other so as to be able to communicate with each other via a network or the like.

[0011] The information processing system 10 is a system for managing chemical species contained in reactants and products included in reaction pathways of elementary reactions as electronic data. The information processing system 10 is composed of one or more information processing devices. In other words, the information processing system 10 is composed of one or more dedicated or general-purpose computers.

[0012] The information processing system 10 includes a communication unit 11, an input unit 12, an output unit 13, a storage unit 14, and a control unit 15. The communication unit 11, the input unit 12, the output unit 13, the storage unit 14, and the control unit 15 are communicatively connected via a bus or the like.

[0013] The communication unit 11 communicates with other information processing systems via a network or the like. The input unit 12 accepts various operations by a user. The output unit 13 outputs various information. The output unit 13 is a display that displays various information, a speaker that outputs various sounds, etc. At least one of the input unit 12 and the output unit 13 may be configured to be provided outside the information processing system 10 and connected to the control unit 15 so as to be able to communicate with it.

[0014] The storage unit 14 stores various types of data. In this embodiment, the storage unit 14 stores chemical species management information 14A and elementary reaction management information 14B. The chemical species management information 14A and elementary reaction management information 14B will be described in detail later.

[0015] The storage unit 14 is, for example, a random access memory (RAM), a semiconductor memory element such as a flash memory, a hard disk, an optical disk, etc. The storage unit 14 may be a storage device provided outside the information processing system 10. Furthermore, at least a portion of the information stored in the storage unit 14 may be stored in a storage device provided outside the information processing system 10. Furthermore, the storage unit 14 may be a storage medium that stores or temporarily stores programs and various pieces of information after downloading them via a local area network (LAN), the Internet, etc.

[0016] The control unit 15 executes information processing in the information processing system 10. The control unit 15 is realized by one or more processors. For example, the control unit 15 may be realized by causing a processor such as a central processing unit (CPU) to execute a program, that is, by software.

[0017] The control unit 15 includes a receiving unit 15A, an input structure generation unit 15B, a search unit 15C, a transition state identification unit 15D, a display control unit 15E, an elementary reaction path information generation unit 15F, a first registration control unit 15G, a second registration control unit 15H, a receiving unit 15I, a display control unit 15J, and a simulation execution instruction unit 15K.

[0018] The receiving unit 15A, the input structure generating unit 15B, the searching unit 15C, the transition state identifying unit 15D, the display control unit 15E, the elementary reaction path information generating unit 15F, the first registration control unit 15G, the second registration control unit 15H, the receiving unit 15I, the display control unit 15J, and the simulation execution instructing unit 15K are realized by one or more processors. For example, each of the above units may be realized by causing a processor such as a CPU to execute a program, i.e., by software. Each of the above units may be realized by a processor such as a dedicated IC (integrated circuit), i.e., by hardware. Each of the above units may be realized by a combination of software and hardware. When multiple processors are used, each processor may realize one of the units, or two or more of the units.

[0019] Furthermore, at least one of the above-mentioned components included in the control unit 15 may be mounted on an external information processing device such as an external system communicatively connected to the information processing system 10 via a network or the like.

[0020] The receiving unit 15A receives the user's designation of one or more reactants to be used in generating elementary reaction path information to be generated by the elementary reaction path information generating unit 15F, which will be described later.

[0021] The user operates the input unit 12 to input three-dimensional structure data representing the three-dimensional structure of a reactant used to generate elementary reaction path information. For example, the control unit 15 displays, on the output unit 13, a list of three-dimensional structures of chemical species represented by three-dimensional structure data registered in the chemical species management information 14A (described later). The user operates the input unit 12 to select a desired three-dimensional structure from the displayed three-dimensional structures. Alternatively, the user may input the three-dimensional structure by operating a touch panel or the like. The receiving unit 15A receives the three-dimensional structure data of the three-dimensional structure selected or input by the user as the specified reactant.

[0022] The input structure generating unit 15B generates an input structure of the reactant received by the receiving unit 15A.

[0023] The input structure is information that specifies parameters such as the distance between the centers of gravity of the reactants and the rotation angle of the reactants for the specified reactants.

[0024] 2 is an explanatory diagram of an example of the input structure 20. For example, assume that the receiving unit 15A receives the designation of one reactant. In this case, the input structure generation unit 15B generates the received reactant as the input structure 20. On the other hand, assume that the receiving unit 15A receives the designation of multiple reactants. In this case, the receiving unit 15A generates the input structure 20 that specifies the received multiple reactants and parameters between the received multiple reactants.

[0025] 2 shows an example in which the receiving unit 15A receives the designation of reactant A and reactant B. In this case, the input structure generating unit 15B generates a plurality of input structures 20 in which different parameters are assigned to each combination of reactant A and reactant B.

[0026] When there are two reactants, the parameters are the distance between the centers of gravity of reactant A and reactant B, the rotation angle around the center of gravity of each of reactant A and reactant B, etc. The rotation angle is an angle expressed in polar coordinate format, and is represented by θ and Φ. The input structure generation unit 15B generates multiple input structures 20 with different values ​​for at least some of the multiple types of parameters for the multiple reactants received by the reception unit 15A.

[0027] 2 shows, as an example of the input structure 20, a plurality of input structures 20A and 20B having different parameter values ​​for reactant A and reactant B. When reactant molecules are bulky and atoms of multiple reactants overlap, the input structure generation unit 15B may set the distance between the centers of gravity adjusted so that the interatomic distance is equal to or greater than a threshold value. This threshold value is, for example, 0.5 angstroms, but is not limited to this value. Furthermore, the input structure generation unit 15B may generate two or more types of input structures 20 for one type of reactant combination, and the number of generated input structures 20 is not limited to two.

[0028] Returning to FIG. 1, the explanation will be continued.

[0029] The search unit 15C searches for a plurality of elementary reaction paths in which a product is generated from an input structure 20 of one or a plurality of reactants via a transition state, with different transition states and / or different products. The search unit 15C searches for a plurality of elementary reaction paths for each input structure 20 generated by the input structure generation unit 15B. In more detail, it is assumed that the input structure generation unit 15B has generated a plurality of input structures 20 with the same combination of reactants but different parameter values. In this case, the search unit 15C searches for a plurality of elementary reaction paths for each of these plurality of input structures 20.

[0030] An elementary reaction pathway is an elementary reaction pathway in which a product is produced from a reactant defined by the input structure 20 via a transition state. In other words, an elementary reaction pathway is a chemical reaction in which one or more reactants defined by the input structure 20 react directly to produce a product in one step via a transition state.

[0031] The search unit 15C may use a known reaction path search method to search for a plurality of elementary reaction paths from the input structure 20. Known reaction path search methods include, but are not limited to, FSM (freezing string method), GSM (growing string method), SSM (single-ended growing string method), and the like.

[0032] Furthermore, for structural optimization used during search by the search unit 15C, for example, CAM-B3LYP / def2-SVP or the like may be used as the functional and basis function set.

[0033] The searching unit 15C may exclude, from the elementary reaction routes obtained by the search, any elementary reaction route that includes zero products.

[0034] 3 is an explanatory diagram of an example of a search result for elementary reaction paths 22. For example, the search unit 15C searches for a plurality of elementary reaction paths 22 having different transition states TS and / or product structures 24 from one type of input structure 20. The product structure 24 includes one or more products, and when multiple products are included, the product structure 24 is data with defined parameters. The parameters are the same as those described above.

[0035] Returning to FIG. 1, the explanation will be continued.

[0036] The transition state identification unit 15D identifies a plurality of transition states TS having activation energies equal to or less than a threshold value from among a plurality of transition states TS included in a plurality of elementary reaction paths 22 searched for by the search unit 15C. The threshold value may be set to a predetermined value in advance, or may be changeable as appropriate by a user's operation instruction via the input unit 12, etc.

[0037] In this embodiment, the transition state identification unit 15D classifies into a plurality of groups the plurality of transition states TS included in the plurality of elementary reaction pathways 22 searched for by the search unit 15C for each input structure 20. In detail, the transition state identification unit 15D classifies into a plurality of groups the plurality of transition states TS included in the plurality of elementary reaction pathways 22, each of which generates a product of a product structure 24 with the same chemical structure expressed by SMILES (Simplified Molecular Input Line Entry System).

[0038] FIG. 4 is an explanatory diagram of an example of a classification process of the transition state TS by the transition state identification unit 15D.

[0039] For example, consider a situation in which the search unit 15C searches for a plurality of elementary reaction paths 22 that differ in at least one of the transition state TS and the product generation structure 24 (generation structure 24A to generation structure 24C, etc.) for each of a plurality of types of input structures 20 (20A to input structure 20C, etc.) that include reactant A and reactant B and have different parameter values.

[0040] It is also assumed that the product structures 24A and 24B have the same chemical structure, expressed in SMILES notation, of the product contained in the product structure 24.

[0041] In this case, the transition state identification unit 15D groups the transition states TSa, TSb, and TSc, which are the transition states TS generated by each of the generated structures 24A and 24B, which have the same chemical structure expressed in SMILES notation, into one group Ga. Similarly, the transition state identification unit 15D groups the transition states TSd and TSe generated by the generated structure 24C, which have the same chemical structure expressed in SMILES notation, into one group Gb. Groups Ga and Gb are examples of group G.

[0042] At this time, the transition state identification unit 15D may group the transition states TS included in each of multiple elementary reaction paths 22 in which the input structure 20 and the generated structure 24 expressed in SMILES notation have the same chemical structure into the same group G.

[0043] It is preferable that the transition state identification unit 15D deletes, from the plurality of elementary reaction paths 22 searched by the search unit 15C, elementary reaction paths 22 having a generation energy of 5 eV or more and elementary reaction paths 22 in which the reactant and product have the same chemical structure according to the SMILES notation, and then performs the above-mentioned grouping process on the remaining plurality of elementary reaction paths 22.

[0044] Next, the transition state identifying unit 15D identifies a first predetermined number of groups G in descending order of activation energy of the transition states TS from the classified multiple groups G. Then, the transition state identifying unit 15D identifies a second predetermined number of transition states TS in descending order of activation energy from each of the identified groups G as multiple transition states TS whose activation energies are equal to or less than the threshold value.

[0045] Specifically, the transition state identification unit 15D identifies the transition state TS with the lowest activation energy among the transition states TS belonging to each of the classified groups G as a representative value of the group G to which the transition state TS belongs. Then, the transition state identification unit 15D identifies a first predetermined number of groups G from among the classified groups G in order of lowest activation energy represented by the representative value. The first predetermined number is, for example, 5, but is not limited to this number. The first predetermined number may be changeable as appropriate by a user's operation instruction via the input unit 12, etc.

[0046] Then, the transition state identifying unit 15D identifies a second predetermined number of transition states TS belonging to the identified first predetermined number of groups G in order of decreasing activation energy. The second predetermined number is, for example, 3, but is not limited to this number. The second predetermined number may be appropriately changeable by a user's operation instruction via the input unit 12, etc.

[0047] Through these processes, the transition state identifying unit 15D identifies multiple transition states TS whose activation energies are equal to or less than the threshold. For example, if the first predetermined number is 5 and the second predetermined number is 3, the transition state identifying unit 15D identifies 15 transition states TS whose activation energies are equal to or less than the threshold. Note that, if the number of groups G obtained by the grouping process is less than the first predetermined number, the transition state identifying unit 15D may increase the value of the second predetermined number so as to identify at least the predetermined number of transition states TS whose activation energies are equal to or less than the threshold. Furthermore, if the group G includes a group G whose number of transition states TSs belonging to the group G is less than the second predetermined number, the transition state identifying unit 15D may increase the value of the first predetermined number so as to identify at least the predetermined number of transition states TS whose activation energies are equal to or less than the threshold.

[0048] By performing the above-mentioned grouping process, the transition state identification unit 15D identifies transition states TS whose activation energy is below the above-mentioned threshold, thereby preventing only transition states TS that result in the same generated structure 24 from being identified as transition states TS whose activation energy is below the above-mentioned threshold.

[0049] Furthermore, by the transition state identifying unit 15D identifying a transition state TS having an activation energy equal to or less than the threshold, it is possible to efficiently identify a transition state TS in which a reaction is likely to proceed and a product is likely to be obtained, from among the transition states TS included in the searched elementary reaction pathway 22. Furthermore, by the transition state identifying unit 15D identifying a transition state TS having an activation energy equal to or less than the threshold, it is possible to reduce the processing time of the elementary reaction pathway information generating unit 15F, the first registration control unit 15G, the second registration control unit 15H, etc., which will be described later.

[0050] In addition, if the transition state identification unit 15D is unable to identify a transition state TS whose activation energy is below a threshold value from the multiple transition states TS contained in the multiple elementary reaction paths 22 searched by the search unit 15C, the control unit 15 may interrupt information processing.

[0051] Returning to FIG. 1, the explanation will be continued.

[0052] The display control unit 15E displays the classification result of the grouping process performed by the transition state identification unit 15D on the output unit 13. The classification result is a result of classifying the multiple transition states TS included in the multiple elementary reaction pathways 22 identified for each input structure 20 into multiple groups G for each transition state TS that produces a product of a generation structure 24 with the same chemical structure expressed in SMILES notation.

[0053] 5 and 6 are schematic diagrams showing examples of display images of the classification results by the display control unit 15E.

[0054] FIG. 5 is a schematic diagram of an example of a first image 40 representing the classification result.

[0055] The display control unit 15E displays a first image 40 on the output unit 13. The first image 40 includes a schematic input structure image 30, a schematic product structure image 32, a schematic transition state image 34, and a connecting line 36.

[0056] The schematic input structure image 30 is an image that schematically represents the input structure 20 of a reactant included in each of the elementary reaction pathways 22 searched for by the search unit 15C. For example, the schematic input structure image 30 is an image that schematically represents the three-dimensional structure of a reactant included in the input structure 20. The schematic input structure image 30 may also include a character string that expresses the chemical structure of a reactant included in the input structure 20 using SMILES notation. Similarly, the schematic product structure image 32 may include a character string that expresses the chemical structure of a product included in the generated structure 24 using SMILES notation.

[0057] The schematic product structure image 32 is an image that schematically represents a product structure 24 of a product included in each of the elementary reaction pathways 22 searched for by the search unit 15C. For example, the schematic product structure image 32 is an image that schematically represents a three-dimensional structure of a product included in the product structure 24. The schematic product structure image 32 may also include a chemical structure of the product included in the product structure 24 expressed in SMILES notation.

[0058] The schematic transition state image 34 is an image that schematically represents a transition state TS included in each of the elementary reaction pathways 22 searched for by the search unit 15C. For example, the schematic transition state image 34 is an image that schematically represents the three-dimensional structure of the transition state TS.

[0059] The connection lines 36 are line images that connect the schematic transition state images 34 along the reaction paths represented by the elementary reaction paths 22. In particular, the connection lines 36 are line images that connect the schematic transition state images 34, the schematic product structure images 32 of the product structures 24 represented by the elementary reaction paths 22, and the schematic input structure images 30 of the input structures 20 represented by the elementary reaction paths 22.

[0060] Figure 5 shows an example of a first image 40 including the five elementary reaction paths 22 described using Figure 4. Therefore, an example is shown in which each elementary reaction path 22 includes an input structure 20 represented by any one of input structures 20A to 20C, a transition state TS represented by any one of transition states TSa to TSe, and a second image 42 represented by any one of generating structures 24A to 24C. Figure 5 also shows an example of a first image 40 including a schematic input structure image 30 representing the input structure 20, a schematic product structure image 32 representing the generating structure 24, a schematic transition state image 34 representing the transition state TS, and a connecting line 36 between them.

[0061] As described with reference to FIG. 4, the input structures 20A to 20C have the same chemical structure expressed in SMILES notation. Furthermore, the generated structures 24A to 24B have the same chemical structure expressed in SMILES notation. Therefore, through the grouping process, the transition states TSa, TSb, and TSc are grouped into group Ga, and the transition states TSd and TSe are grouped into group Gb. The display control unit 15E may further display a line image surrounding the transition states TS belonging to the same group G.

[0062] FIG. 6 is a schematic diagram of an example of a second image 42 representing the classification result.

[0063] The second image 42 is an image that schematically shows the transition states TS that are included in each of the multiple elementary reaction pathways 22 searched for by the search unit 15C and that have been grouped by the transition state identification unit 15D. In detail, the second image 42 is an image in which the schematic transition state image 34, the schematic product structure image 32, and the schematic input structure image 30 are connected by a connecting line 36. The schematic transition state image 34 included in the second image 42 is an image that schematically shows the transition state TS with the smallest activation energy among the multiple transition states TS that belong to group G.

[0064] 6 , the second image 42 includes, as a schematic transition state image 34 of the transition state TS belonging to group Gb, a schematic transition state image 34 of the transition state TSe having the smallest activation energy among the transition states TSe and TSd belonging to group Gb. The second image 42 also includes, as a schematic transition state image 34 of the transition state TS belonging to group Ga, a schematic transition state image 34 of the transition state TSa having the smallest activation energy among the transition states TSa, TSb, and TSc belonging to group Ga.

[0065] For example, after the transition state identification unit 15D identifies a transition state TS, when a user issues an instruction to display the identified transition state TS by operating the input unit 12, the display control unit 15E displays a first image 40 on the output unit 13. Then, when a user issues an instruction to display the grouping process result of the transition state TS by operating the input unit 12, the display control unit 15E displays a second image 42 on the output unit 13.

[0066] By displaying the first image 40 and the second image 42 on the output unit 13 by the display control unit 15E, the grouping results of the elementary reaction pathway 22 and transition state TS searched based on the specified reactant can be provided to the user in a confirmable manner.

[0067] Returning to FIG. 1, the explanation will be continued.

[0068] The elementary reaction path information generating unit 15F generates, as elementary reaction path information, candidate elementary reaction path information representing a plurality of candidate elementary reaction paths that respectively pass through a plurality of transition states TS identified by the transition state identifying unit 15D.

[0069] The elementary reaction path information generating unit 15F performs an IRC (Intrinsic Reaction Coordinate) calculation for each of the transition states TS whose activation energies are equal to or less than a threshold value, which are identified by the transition state identifying unit 15D. Through the IRC calculation, the elementary reaction path information generating unit 15F generates a plurality of candidate elementary reaction paths that pass through the transition states TS identified by the transition state identifying unit 15D.

[0070] For the IRC calculation, known computational chemistry software for calculating a reaction path from the transition state TS may be used. Examples of such known software include, but are not limited to, Gaussian (manufactured by Gaussian Inc.). It is preferable to set the calculation level of the quantum chemistry calculation during the IRC calculation higher than the calculation level during the search process for the elementary reaction path 22 by the search unit 15C. Specifically, the calculation level of the quantum chemistry calculation during the IRC calculation is preferably set to, for example, CAM-B3LYP / def2-TZVPP.

[0071] Then, the elementary reaction path information generating unit 15F generates candidate elementary reaction path information representing the generated candidate elementary reaction paths as elementary reaction path information to be registered in the chemical species management information 14A and the elementary reaction management information 14B.

[0072] FIG. 7 is an explanatory diagram of an example of the elementary reaction path information 25.

[0073] For example, assume that the transition state TS identified by the transition state identification unit 15D is a transition state TSa and a transition state TSe. In this case, the elementary reaction path information generation unit 15F performs an IRC calculation for each of the identified transition states TSa and TSe. Through the IRC calculation, the transition state identification unit 15D generates a plurality of candidate elementary reaction paths 23 that pass through each of the identified transition states TSa and TSe. Figure 7 shows an example of a plurality of candidate elementary reaction paths 23 that pass through the transition state TSa.

[0074] 7 , multiple candidate elementary reaction pathways 23 generated from one type of transition state TS differ in at least one of the input structure 20 and the generated structure 24. Therefore, the candidate elementary reaction pathway 23 may include, in addition to the elementary reaction pathway 22 searched for by the search unit 15C, another elementary reaction pathway different from the elementary reaction pathway 22. Therefore, by generating the candidate elementary reaction pathway 23 by the elementary reaction pathway information generation unit 15F, the elementary reaction pathway information generation unit 15F can generate a candidate elementary reaction pathway 23 that includes at least one of a new reactant and a new product that was not specified in the elementary reaction pathway 22. Then, the elementary reaction pathway information generation unit 15F uses the candidate elementary reaction pathway information of the generated candidate elementary reaction pathway 23 as elementary reaction pathway information 25.

[0075] That is, the elementary reaction path information 25 is generated by the elementary reaction path information generating unit 15F and is information representing an elementary reaction path in which one or more products are produced from one or more reactants via a transition state TS.

[0076] Returning to FIG. 1, the explanation will be continued.

[0077] Based on the elementary reaction path information 25 generated by the elementary reaction path information generation unit 15F, the first registration control unit 15G associates electronic state information, structural data, and chemical species name information for each chemical species constituting each of the reactants and products, and registers them in the chemical species management information 14A.

[0078] The electronic state information is information about the electronic state of a chemical species. Specific examples of the electronic state information include, but are not limited to, spin multiplicity, the number of unpaired electrons, and charge. In this embodiment, the electronic state information is spin multiplicity as an example.

[0079] The structural data is data relating to the structure of a chemical species, and includes, for example, at least one of three-dimensional structural data representing the three-dimensional structure of the chemical species, SMILES information representing the chemical structure of the chemical species in SMILES notation, and a molecular formula of the chemical species.

[0080] The chemical species name information is information expressed by a character string consisting of the molecular formula and identification number of the chemical species.

[0081] When the reactants and products included in the elementary reaction pathways represented by the elementary reaction pathway information 25 are expressed as three-dimensional structure data, the first registration control unit 15G converts the elementary reaction pathway information 25 into wave function data for quantum chemical calculations including bond information by a known method. Then, the first registration control unit 15G converts the reactants and products included in the elementary reaction pathways represented by the converted elementary reaction pathway information 25 into notation using SMILES notation, thereby identifying the chemical species that constitute each of the reactants and products.

[0082] The first registration control unit 15G then determines the spin multiplicity of the identified chemical species using a known method. For example, the first registration control unit 15G sets the spin multiplicity of the identified chemical species to 0 or 2 if the number of electrons is even, and to 1 or 3 if the number of electrons is odd. The first registration control unit 15G uses the set spin multiplicity to determine the spin multiplicity of the chemical species by comparing the energy of electronic state calculations with the structure of the identified chemical species fixed.

[0083] Furthermore, for the chemical species whose spin multiplicity has been determined, a known quantum chemical calculation is performed to perform an optimization process to optimize the structure of the chemical species. The first registration control unit 15G excludes chemical species whose structure is decomposed during the optimization process from the targets for registration in the chemical species management information 14A.

[0084] The first registration control unit 15G also generates chemical species name information for each identified chemical species. The first registration control unit 15G generates chemical species name information represented by a character string consisting of the molecular formula and identification number of the chemical species. Therefore, the first registration control unit 15G assigns different identification numbers to chemical species with different spin multiplicities even if they have the same molecular formula. In this embodiment, the first registration control unit 15G assigns the identification numbers so that they are consecutive numbers in the order of registration in the chemical species management information 14A. Therefore, chemical species name information including the same molecular formula but different identification numbers is assigned to multiple chemical species with the same molecular formula but different spin multiplicities. The same applies to structures: multiple isomeric chemical species with the same molecular formula are assigned chemical species name information including the same molecular formula but different identification numbers.

[0085] The first registration control unit 15G associates chemical species name information, spin multiplicity, and structure data for each identified chemical species and registers them in the chemical species management information 14 A. Note that the first registration control unit 15G registers, in the chemical species management information 14 A, chemical species represented by the elementary reaction path information 25 that are not registered in the chemical species management information 14 A, so as to prevent duplicate registration of the same chemical species in the chemical species management information 14 A.

[0086] FIG. 8 is a schematic diagram showing an example of the data configuration of the chemical species management information 14A.

[0087] The chemical species management information 14A is chemical species management information that associates electronic state information, structural data, and chemical species name information for each chemical species that constitutes each of the reactants and products included in the elementary reaction path information 25. The data structure of the chemical species management information 14A is used by a simulation execution unit 16F, which will be described later, etc., in processing to derive simulation information regarding a reaction path in which one or more products are produced from one or more reactants via a transition state TS.

[0088] As described above, the chemical species name information is represented by a character string including the molecular formula and the identification number of the chemical species. Therefore, by assigning an incremented identification number to multiple chemical species that are represented by the same molecular formula but differ in elements other than the molecular formula, such as spin multiplicity, it becomes possible to assign chemical species name information for an unlimited number of chemical species to each chemical species.

[0089] Furthermore, since the chemical species name information is represented by a string including the molecular formula and identification number of the chemical species, it is possible to prevent character count errors from occurring due to the large number of characters in the chemical species name information specified when performing a simulation, etc.

[0090] Furthermore, as described above, when the elementary reaction path information generation unit 15F generates a candidate elementary reaction path 23, the candidate elementary reaction path 23 may include at least one of a new reactant and a new product that was not defined in the elementary reaction path 22. The elementary reaction path information generation unit 15F then generates elementary reaction path information 25 representing the generated candidate elementary reaction path 23. Therefore, an unknown chemical species not defined in the elementary reaction path 22 may be identified. Therefore, due to the identification of an unknown chemical species, it may become necessary to register multiple types of chemical species that are expressed by the same molecular formula but have different electronic state information, etc., in the chemical species management information 14A. In this embodiment, the first registration control unit 15G associates chemical species name information represented by a character string including the molecular formula of the chemical species and an identification number and registers them in the chemical species management information 14A. Therefore, even when multiple types of chemical species that have the same molecular formula but different other elements are derived, it is possible to assign chemical species name information that is short in number of characters and uniquely identifies each chemical species.

[0091] Returning to FIG. 1, the explanation will be continued.

[0092] The second registration control unit 15H associates, for each elementary reaction path information 25 generated by the elementary reaction path information generation unit 15F, chemical species name information representing each of the reactants and products represented by the elementary reaction path information 25 with reaction rate constant information calculated based on the transition state TS included in the elementary reaction path information 25, and registers them in the elementary reaction management information 14B.

[0093] The second registration control unit 15H identifies, from the chemical species management information 14A, the chemical species name information of each of the reactants and products included in the elementary reaction pathway represented by the elementary reaction pathway information 25 generated by the elementary reaction pathway information generation unit 15F. Then, the second registration control unit 15H registers the identified chemical species name information in the elementary reaction management information 14B as the chemical species name information of the reactants and the chemical species name information of the products, respectively, based on the elementary reaction pathway information 25.

[0094] The reaction rate constant information is information relating to the reaction rate constant of the elementary reaction represented by the elementary reaction path information 25. The reaction path constant information includes at least one of the reaction rate constant and a parameter of the reaction rate constant used to calculate the reaction rate constant. In this embodiment, an example will be described in which the reaction rate constant information is a parameter of the reaction rate constant used to calculate the reaction rate constant.

[0095] The second registration control unit 15H calculates, based on the known transition state theory, reaction rate constant information regarding the reaction rate constants of the forward reaction and the reverse reaction for each elementary reaction path represented by the elementary reaction path information 25. That is, the second registration control unit 15H calculates the reaction rate constant information based on the transition state TS included in the elementary reaction path information 25.

[0096] The reaction rate constant information of the forward reaction is calculated from data on the reactants and transition states TS included in the elementary reaction pathway represented by the elementary reaction pathway information 25. The reaction rate constant of the reverse reaction is calculated from data on the products and transition states TS included in the elementary reaction pathway represented by the elementary reaction pathway information 25.

[0097] In addition, the second registration control unit 15H may exclude elementary reaction path information 25 in which at least one of the number of reactants and the number of products contained in the elementary reaction path represented by the elementary reaction path information 25 is three or more from the calculation of reaction rate constant information.

[0098] In this embodiment, the second registration control unit 15H will be described as using the modified Arrhenius equation expressed by the following formula (1) to calculate the reaction rate constant.

[0099] k = AT ｂ exp(-Ea / RT)...Formula (1)

[0100] In equation (1), k represents the reaction rate constant; A represents the pre-exponential factor; Ea represents the activation energy; R represents the molar gas constant; T represents the absolute temperature; and b represents the temperature-dependent coefficient.

[0101] In addition, in this embodiment, the second registration control unit 15H will be described as an example of calculating the pre-exponential factor A, activation energy Ea, and coefficient b, which are parameters of the reaction rate constant included in the modified Arrhenius equation represented by equation (1), for each of the forward reaction and reverse reaction of the elementary reaction path information 25.

[0102] When the activation energy of the elementary reaction represented by the elementary reaction path information 25 to be calculated is greater than 0, the second registration control unit 15H calculates the pre-exponential factor A and the activation energy Ea using the approximation curve of k = Aexp(-Ea / RT). Then, using the calculated pre-exponential factor A and activation energy Ea as initial values, the second registration control unit 15H performs fitting of the modified Arrhenius equation represented by the above formula (1). Through these processes, the second registration control unit 15H calculates the pre-exponential factor A, activation energy Ea, and coefficient b, which are parameters of the reaction rate constant, for each of the forward and reverse reactions of the elementary reaction path information 25.

[0103] Furthermore, when the activation energy of the elementary reaction represented by the elementary reaction path information 25 to be calculated is less than 0, the second registration control unit 15H calculates k=AT ｂ The pre-exponential factor A and activation energy Ea are calculated using the approximate curve of the formula (1). Then, the calculated pre-exponential factor A and activation energy Ea are used as initial values, and fitting of the modified Arrhenius equation expressed by the above formula (1) is performed. Through these processes, the second registration control unit 15H calculates the pre-exponential factor A, activation energy Ea, and coefficient b, which are parameters of the reaction rate constant, for each of the forward reaction and reverse reaction of the elementary reaction path information 25.

[0104] The second registration control unit 15H then registers, in the elementary reaction management information 14B, reaction rate constant information including the pre-exponential factor A, activation energy Ea, and coefficient b, which are parameters of the reaction rate constant, calculated for each forward reaction and reverse reaction in the elementary reaction path information 25. Furthermore, the second registration control unit 15H associates, for each elementary reaction path information 25, the elementary reaction ID (Identification) of the elementary reaction path represented by the elementary reaction path information 25, the chemical species name information of the reactant included in the elementary reaction path information 25, the chemical species name information of the product included in the elementary reaction path information 25, and the calculated reaction rate constant information, and registers these in the elementary reaction management information 14B.

[0105] FIG. 9 is a schematic diagram showing an example of the data configuration of the elementary reaction management information 14B.

[0106] The elementary reaction management information 14B is information that associates elementary reaction IDs, chemical species name information of reactants, chemical species name information of products, and reaction rate constant information. The elementary reaction ID is identification information for the elementary reaction path information 25. In FIG. 9, A represents the pre-exponential factor, Ea represents the activation energy, and b represents the temperature-dependent coefficient. fwd represents the forward reaction, and rev represents the reverse reaction.

[0107] The elementary reaction management information 14B is used by the simulation execution unit 16F, etc., described later, in a process of deriving simulation information regarding a reaction path in which one or more products are produced from one or more reactants via a transition state TS.

[0108] 9, there are cases where a plurality of reactants or products are included in an elementary reaction path represented by one elementary reaction path information 25. In this case, the second registration control unit 15H may register information obtained by connecting the chemical species name information of each of the plurality of reactants or products with a "+" sign in the elementary reaction management information 14B as the chemical species name information of the reactants and the chemical species name information of the products, respectively.

[0109] The second registration control unit 15H may use the calculated reaction rate constant parameters to calculate the reaction rate constant k for each absolute temperature T in a predetermined temperature range according to the above formula (1), and register the reaction rate constant k together with temperature information indicating the absolute temperature used for the calculation as reaction rate constant information in the elementary reaction management information 14B. The predetermined temperature range is, for example, an absolute temperature range of 298.15 K to 2000 K, but is not limited to this range.

[0110] As described above, when the elementary reaction path information generating unit 15F generates a candidate elementary reaction path 23, it may generate a candidate elementary reaction path 23 that includes at least one of a new reactant and a new product that was not specified in the elementary reaction path 22. Furthermore, the elementary reaction path information generating unit 15F generates elementary reaction path information 25 that represents the generated candidate elementary reaction path 23. Then, the second registration control unit 15H associates the chemical species name information of the reactants, the chemical species name information of the products, and the reaction rate constant information included in the elementary reaction path represented by the generated elementary reaction path information 25 and registers them in the elementary reaction management information 14B.

[0111] Therefore, the control unit 15 can easily provide the correspondence between chemical species and reaction rate constant information by using the chemical species name information included in the chemical species management information 14A and the elementary reaction management information 14B as a search key or the like.

[0112] Furthermore, elementary reaction routes including new unknown chemical species and elementary reaction route information 25 of unknown elementary reaction routes are registered in the elementary reaction management information 14B. Therefore, by using the elementary reaction management information 14B in a simulation, the simulation execution unit 16F, which will be described later, can execute a simulation from unknown chemical species and unknown elementary reaction routes.

[0113] Returning to FIG. 1, the explanation will be continued.

[0114] The receiving unit 15I receives a user's selection of desired elementary reaction path information 25 from each of the multiple pieces of elementary reaction path information 25 registered in the elementary reaction management information 14B. For example, the receiving unit 15I displays the elementary reaction management information 14B on the output unit 13. The user selects the desired elementary reaction path information 25 by operating the input unit 12 while visually checking the displayed elementary reaction management information 14B. The receiving unit 15I receives the selection of elementary reaction path information 25 identified by the elementary reaction ID selected by the user's operation of the input unit 12.

[0115] The display control unit 15J generates a reaction path image and displays it on the output unit 13.

[0116] The reaction path image is an image in which schematic images representing the reactants and products represented by each of the plurality of elementary reaction path information 25 are connected by at least one of a first line image and a second line image.

[0117] The first line image is an image in which schematic images are connected according to the transition states TS included in the elementary reaction path information 25. That is, the first line image is a line image representing a reaction path of 1h (one step) in which reactants directly react to reach a product through a transition state TS, which is included in one elementary reaction path represented by one elementary reaction path information 25.

[0118] Furthermore, the first line image may be an image in which schematic images representing each of the reactants and products represented by the elementary reaction path information 25 are connected in a display form corresponding to the magnitude of the reaction rate constant calculated based on the transition state TS included in the elementary reaction path information 25. In the present embodiment, an example will be described in which the first line image is an image in which schematic images representing each of the reactants and products represented by the elementary reaction path information 25 are connected in a display form corresponding to the magnitude of the reaction rate constant calculated based on the transition state TS included in the elementary reaction path information 25.

[0119] The second line image will be described in detail later.

[0120] As described above, the elementary reaction path information 25 is information generated by the elementary reaction path information generating unit 15F, and is information representing elementary reaction paths in which one or more products are produced from one or more reactants via a transition state TS. In this embodiment, the display control unit 15J generates a reaction path image of the elementary reaction path information 25 selected by the receiving unit 15I and displays it on the output unit 13.

[0121] 10 is a schematic diagram of an example of the reaction path image 44A. The reaction path image 44A is an example of the reaction path image 44.

[0122] For example, assume that the selection of elementary reaction ID "1" and elementary reaction ID "2" from among the multiple pieces of elementary reaction path information 25 included in the elementary reaction management information 14B shown in Fig. 9 is accepted through a user's operation instruction via the input unit 12. In this case, the display control unit 15J reads the elementary reaction path information 25 identified by the elementary reaction ID "1" and the elementary reaction ID "2" from the elementary reaction management information 14B, and generates a reaction path image 44A.

[0123] In detail, the display control unit 15J generates a reactant schematic image 50 representing the reactant included in the elementary reaction path information 25 that has been selected, and a product schematic image 52 representing the product included in the elementary reaction path information 25.

[0124] The reactant schematic image 50 and the product schematic image 52 are examples of schematic images representing a reactant and a product, respectively. The reactant schematic image 50 is an image that schematically represents a reactant. For example, the reactant schematic image 50 is an image that schematically represents the three-dimensional structure of a reactant. In this embodiment, the reactant schematic image 50 includes chemical species name information. As described above, the reactant chemical species name information is information that represents the chemical species that make up the reactant by a character string consisting of the molecular formula and identification number of the chemical species.

[0125] The reactant schematic image 50 may also include a character string that describes the chemical structure of the reactant in SMILES notation. The display control unit 15J identifies the chemical species name information of the reactant from the chemical species management information 14A. The display control unit 15J may also identify the three-dimensional structure data, molecular formula, and SMILES information included in the structure data by reading the structure data of the reactant associated with the chemical species name information of the reactant from the chemical species management information 14A. The display control unit 15J may then generate the reactant schematic image 50 using the identified information.

[0126] The product schematic image 52 is an image that schematically represents a product. For example, the product schematic image 52 is an image that schematically represents the three-dimensional structure of a product. In this embodiment, the product schematic image 52 includes chemical species name information. As described above, the product chemical species name information is information that represents the chemical species that make up the product by a character string consisting of the molecular formula and identification number of the chemical species.

[0127] The product schematic image 52 may also include a character string that describes the chemical structure of the product using SMILES notation. The display control unit 15J identifies the chemical species name information of the product from the chemical species management information 14A. The display control unit 15J may also read the product structure data associated with the product chemical species name information from the chemical species management information 14A, thereby identifying the three-dimensional structure data, molecular formula, and SMILES information included in the structure data. The display control unit 15J may then generate the product schematic image 52 using the identified information.

[0128] Furthermore, the display control unit 15J may display the reactant schematic image 50 including information indicating at least one of the structure data and the spin multiplicity of the reactant represented by the reactant schematic image 50. Similarly, the display control unit 15J may display the product schematic image 52 including information indicating at least one of the structure data and the spin multiplicity of the product represented by the product schematic image 52. The display control unit 15J may identify the structure data and the spin multiplicity of the reactant and the product by reading the structure data and the spin multiplicity of the reactant and the product associated with the chemical species name information of each of the reactant and the product from the chemical species management information 14A.

[0129] Furthermore, the display control unit 15J identifies, from the elementary reaction management information 14B, the reaction rate constant information associated with the elementary reaction ID of the selected elementary reaction pathway information 25, and calculates the reaction rate constants of the forward reaction and the reverse reaction using the above formula (1). The display control unit 15J may use a predetermined temperature as the absolute temperature T.

[0130] The display control unit 15J may also calculate the reaction rate constant according to the above formula (1) using the absolute temperature T received through an operation instruction from the user on the input unit 12 .

[0131] Then, the display control unit 15J connects the reactant schematic image 50 of the reactant represented by the elementary reaction path information 25 and the product schematic image 52 of the product with a first line image 54 in a display form corresponding to the magnitude of the calculated reaction rate constant.

[0132] The display form according to the magnitude of the reaction rate constant means, in detail, that the larger the reaction rate constant, the more attention-inducing the display form is. Specifically, the display control unit 15J generates the reaction path image 44 in which the reactant schematic image 50 and the product schematic image 52 are connected by the first line image 54 of a display form that satisfies at least one of the following conditions: a thicker line, a more attention-inducing color, a darker color, and a more distinctive pattern that attracts attention, as the reaction rate constant increases.

[0133] The display control unit 15J may further display a numerical value indicating the reaction rate constant represented by the first line image 54 near the first line image 54. Fig. 10 shows an example in which the display control unit 15J generates a first line image 54 that is thicker and darker as the reaction rate constant increases.

[0134] Furthermore, the first line image 54 is preferably an arrow image representing the reaction direction represented by the elementary reaction path information 25. In this case, as shown in Fig. 10, the first line image 54A representing the forward reaction and the first line image 54B representing the reverse reaction are first line images 54 connecting the product schematic image 52 of the same product and the reactant schematic image 50 of the same reactant, but are represented by arrow images representing opposite directions to each other. The first line image 54A and the first line image 54B are examples of the first line image 54.

[0135] In addition, when the reaction rate constant of an elementary reaction pathway having one reactant is equal to or less than a first threshold value, the display control unit 15J may generate a reaction pathway image 44 in which the schematic images (reactant schematic image 50, product schematic image 52) representing each of the reactants and products represented by the elementary reaction pathway information 25 representing the elementary reaction pathway are disconnected by a first line image 54.

[0136] In addition, when the reaction rate constant of an elementary reaction pathway having two or more reactants is equal to or less than a second threshold value, the display control unit 15J may generate a reaction pathway image 44 in which the schematic images (reactant schematic image 50, product schematic image 52) representing each of the reactants and products represented by the elementary reaction pathway information 25 representing the elementary reaction pathway are disconnected by a first line image 54.

[0137] The first threshold and the second threshold may be the same value or different values. The first threshold and the second threshold may be changeable as needed by a user's operation instruction via the input unit 12, etc. If the reaction rate constant is too low, a reaction path image 44 including a first line image 54 representing a reaction path that cannot actually occur may be generated. Furthermore, the unit of the reaction rate constant differs depending on the number of reactants. Therefore, by setting different thresholds for cases where there is one reactant and cases where there are two or more reactants, and not generating or displaying first line images 54 representing reaction paths with reaction rate constants below the threshold, it is possible to prevent the generation and display of a reaction path image 44 including a first line image 54 representing a reaction path that cannot actually occur.

[0138] Furthermore, in this embodiment, the display control unit 15J generates and displays a reaction path image 44 including a second line image that connects schematic images of at least one of the reactants and products that share common constituent chemical species between different elementary reaction path information 25.

[0139] The second line image is an image that connects schematic images of at least one of reactants and products of common constituent chemical species between different elementary reaction path information 25. That is, the second line image is a line image that represents a reaction path that can occur between a plurality of different elementary reaction paths represented by a plurality of different elementary reaction path information 25.

[0140] 11 is a schematic diagram of an example of the reaction path image 44B. The reaction path image 44B is an example of the reaction path image 44.

[0141] For example, assume that the selection of elementary reaction IDs "1" to "3" from among the multiple pieces of elementary reaction path information 25 included in the elementary reaction management information 14B shown in Fig. 9 is accepted through an operation instruction from the input unit 12 by the user. In this case, the display control unit 15J reads the elementary reaction path information 25 identified by each of the elementary reaction IDs "1" to "3" from the elementary reaction management information 14B and generates a reaction path image 44B.

[0142] In detail, the display control unit 15J generates a reactant schematic image 50 representing the reactant included in the elementary reaction path information 25 whose selection has been accepted, and a product schematic image 52 representing the product included in the elementary reaction path information 25. Furthermore, similar to the reaction path image 44A, the display control unit 15J connects the reactant schematic image 50 of the reactant and the product schematic image 52 of the product represented by the elementary reaction path information 25 with a first line image 54 in a display form corresponding to the magnitude of the calculated reaction rate constant.

[0143] The chemical species name information "HF-0" included in the chemical species name information "CHF2-0 + HF-0" of the reactant in the elementary reaction path represented by the elementary reaction path information 25 identified by the elementary reaction ID "1" and the elementary reaction ID "2" matches the chemical species name information "HF-0" of the product represented by the elementary reaction path information 25 identified by the elementary reaction ID "3." Therefore, the display control unit 15J generates a reaction path image 44 in which a reactant schematic image 50 of the reactant represented by the chemical species name information "CHF2-0 + HF-0" and a product schematic image 52 of the product represented by the chemical species name information "HF-0" are connected by a second line image 56. The second line image 56 is preferably displayed in a different form from the first line image 54. FIG. 11 shows an example in which the second line image 56 is displayed in a different line type from the first line image 54. In addition, the second line image 56 is preferably a line image rather than an arrow image, because it simply indicates a relationship regardless of the reaction direction. As shown in Fig. 11, the second line image 56 is superimposed on the reaction path image 44.

[0144] Here, in this embodiment, the display control unit 15J connects the reactant schematic image 50 and the product schematic image 52 with a first line image 54 corresponding to the transition state TS included in the elementary reaction path information 25, and connects at least one of the schematic images (reactant schematic image 50, product schematic image 52) of common reactants and products of chemical species that constitute multiple different elementary reaction path information 25 with a second line image 56, thereby generating a reaction path image 44 that represents a catalytic cycle.

[0145] In other words, the display control unit 15J generates a reaction path image 44 by connecting at least one pair of reactant schematic images 50 and product schematic images 52, reactant schematic images 50 and reactant schematic images 50, and product schematic images 52 and product schematic images 52, which represent a plurality of elementary reaction path information 25, with at least one of a first line image 54 and a second line image 56 in accordance with a connection rule. The connection rule indicates that the reactant schematic image 50 and the product schematic image 52 are connected with a first line image 54 corresponding to the transition state TS included in the elementary reaction path information 25, and that at least one of the schematic images of the reactants and products (reactant schematic image 50, product schematic image 52) of common chemical species constituting the plurality of different elementary reaction path information 25 is connected with a second line image 56.

[0146] That is, the display control unit 15J may connect the reactant schematic image 50 and the product schematic image 52 with the first line image 54 and the second line image 56 in accordance with the above-described connection rules to generate a looped reaction path representing the reaction mechanism of a cyclical multi-step reaction in which the reactant schematic image 50 and the product schematic image 52 are connected with at least one of the first line image 54 and the second line image 56. In this case, the display control unit 15J can extract and display the looped reaction path as a reaction path representing a catalytic cycle.

[0147] Fig. 12 is a schematic diagram of an example of a reaction path image 44C. The reaction path image 44C is an example of the reaction path image 44. Fig. 12 also shows an example in which 298.15 K, received by a user through an operation instruction on the input unit 12, is used as the absolute temperature T used to calculate the reaction rate constant.

[0148] For example, assume that the selection of elementary reaction IDs "4" to "6" from among the multiple elementary reaction path information 25 included in the elementary reaction management information 14B shown in Fig. 9 is accepted through a user's operation instruction via the input unit 12. In this case, the display control unit 15J reads the elementary reaction path information 25 identified by each of the elementary reaction IDs "4" to "6" from the elementary reaction management information 14B, and generates a reaction path image 44C.

[0149] In detail, the display control unit 15J generates a reactant schematic image 50 representing a reactant included in the elementary reaction path information 25 for which the selection has been accepted, and a product schematic image 52 representing a product included in the elementary reaction path information 25. The display control unit 15J also connects the reactant schematic image 50 of the reactant and the product schematic image 52 of the product represented by the elementary reaction path information 25 with a first line image 54 in a display form according to the magnitude of the calculated reaction rate constant. The display control unit 15J then displays, on the output unit 13, a reaction path image 44C generated by connecting the reactant schematic image 50 and the product schematic image 52 with the first line image 54.

[0150] Furthermore, when the user receives an instruction to generate a second line image 56 through an operation instruction on the input unit 12, the display control unit 15J generates and displays a reaction path image 44 that includes a second line image 56 that connects schematic images of at least one of the reactants and products (reactant schematic image 50, product schematic image 52) that share common chemical species between different elementary reaction path information 25.

[0151] In addition, it is preferable that the display control unit 15J generates a reaction path image 44 in which schematic images of at least one of reactants and products (reactant schematic image 50, product schematic image 52) that contain catalytic elements and have common constituent chemical species are connected by a second line image 56 between different elementary reaction path information 25.

[0152] Therefore, the connection rule may represent that the reactant schematic image 50 and the product schematic image 52 are connected by a first line image 54 corresponding to the transition state TS included in the elementary reaction path information 25, and that between multiple different elementary reaction path information 25, the schematic images of at least one of the reactants and products (reactant schematic image 50, product schematic image 52) that contain a catalytic element and have common constituent chemical species are connected by a second line image 56.

[0153] The catalytic element may be any element that can act as a catalyst or that can be contained in a catalytic composition, among the elements contained in the reactants and products represented by the elementary reaction path information 25. Examples of the catalytic element include metal catalytic elements such as Fe, Co, Ni, Ru, Rh, Pd, Os, Ir, Pt, Ag, and Cu, and elements contained in solid catalysts (metal oxides, metal chlorides, and metal sulfides) such as Cl, S, and O.

[0154] For example, the display control unit 15J uses, as the catalytic element, an element designated by a user through an operation instruction of the input unit 12, i.e., an element designated by the user. Furthermore, the display control unit 15J may use, as the catalytic element, one or more elements included in at least some of the chemical species constituting each of the reactants and products represented by the plurality of elementary reaction path information 25, among a plurality of elements to be designated in advance.

[0155] The plurality of elements to be designated may be any elements that can be acted upon by the catalyst or that can be contained in the catalyst composition.

[0156] The display control unit 15J stores in advance a plurality of elements to be designated in the storage unit 14. Then, the display control unit 15J may use, as a catalytic element, one or more elements included in at least one of the reactants and products included in each of the plurality of pieces of elementary reaction path information 25 selected from the plurality of elements to be designated.

[0157] Fig. 13 is a schematic diagram of an example of a reaction path image 44D. The reaction path image 44D is an example of the reaction path image 44. The reaction path image 44D is the reaction path image 44 in which a second line image 56 is further superimposed on the reaction path image 44D shown in Fig. 12. Fig. 13 also shows an example in which "Cl" is designated as the catalytic element on which the catalyst can act.

[0158] For example, when the display control unit 15J receives an instruction to generate a second line image 56 through a user's operation instruction on the input unit 12 while the reaction path image 44C shown in FIG. 12 is displayed, the display control unit 15J generates and displays a reaction path image 44D that includes a second line image 56 that connects schematic images of at least one of reactants and products (reactant schematic image 50, product schematic image 52) that contain catalytic elements and are common constituent chemical species between different elementary reaction path information 25.

[0159] The chemical species name information "ClO-0" included in the chemical species name information "ClO-0+O-0" of the reactant of the elementary reaction pathway represented by the elementary reaction pathway information 25 identified by the elementary reaction ID "6" and the chemical species name information "ClO-0" included in the chemical species name information "ClO-0+O2-0" of the product represented by the elementary reaction pathway information 25 identified by the elementary reaction ID "5" contain the designated catalyst element "Cl" and are the same chemical species. Therefore, the display control unit 15J connects the reactant schematic image 50 of the reactant represented by the chemical species name information "ClO-0+O-0" and the product schematic image 52 of the product represented by the chemical species name information "ClO-0+O2-0" with a second line image 56.

[0160] Similarly, the chemical species name information "Cl-0" included in the chemical species name information "O2-0 + Cl-0" of the product of the elementary reaction pathway represented by the elementary reaction pathway information 25 identified by the elementary reaction ID "6" and the chemical species name information "Cl-0" included in the chemical species name information "Cl-0 + O3-0" of the reactant represented by the elementary reaction pathway information 25 identified by the elementary reaction ID "5" contain the designated catalyst element "Cl" and are the same chemical species. Therefore, the display control unit 15J connects the product schematic image 52 of the product represented by the chemical species name information "O2-0 + Cl-0" and the reactant schematic image 50 of the reactant represented by the chemical species name information "Cl-0 + O3-0" with a second line image 56.

[0161] Similarly, the chemical species name information “Cl-0” included in the chemical species name information “O2-0+Cl-0” of the product of the elementary reaction pathway represented by the elementary reaction pathway information 25 identified by the elementary reaction ID “6”, the chemical species name information “Cl-0” included in the chemical species name information “Cl-0+O3-0” of the reactant represented by the elementary reaction pathway information 25 identified by the elementary reaction ID “5”, and the chemical species name information “Cl-0” included in the chemical species name information “CCl2F-0+Cl-0” of the product represented by the elementary reaction pathway information 25 identified by the elementary reaction ID “4” all contain the designated catalytic element “Cl” and are the same chemical species.

[0162] For this reason, the display control unit 15J connects the product schematic image 52 of the product represented by the chemical species name information “O2-0 + Cl-0” with the reactant schematic image 50 of the reactant represented by the chemical species name information “Cl-0 + O3-0” with the second line image 56. The display control unit 15J also connects the product schematic image 52 of the product represented by the chemical species name information “O2-0 + Cl-0” with the product schematic image 52 of the product represented by the chemical species name information “CCl2F-0 + Cl-0” with the second line image 56. The display control unit 15J also connects the reactant schematic image 50 of the reactant represented by the chemical species name information “Cl-0 + O3-0” with the product schematic image 52 of the product represented by the chemical species name information “CCl2F-0 + Cl-0” with the second line image 56.

[0163] Therefore, in this case, the display control unit 15J connects the reactant schematic images 50 and the product schematic images 52 with a first line image 54 in accordance with the above-mentioned connection rules, and connects the reactant schematic images 50 with each other, the product schematic images 52 with each other, or the reactant schematic images 50 and the product schematic images 52 with a second line image 56, thereby making it possible to generate a reaction path image 44D including the catalytic cycle S.

[0164] That is, in the example shown in FIG. 13, the reaction path image 44D includes the catalytic cycle S.

[0165] The catalytic cycle S is a looped reaction path representing the reaction mechanism of a cyclical multi-step reaction, in which the reactant schematic image 50 and the product schematic image 52 are connected by at least one of the first line image 54 and the second line image 56. The catalytic cycle S is also a cycle that forms a closed loop by connecting the reactant schematic image 50 and the product schematic image 52 by at least one of the first line image 54 and the second line image 56.

[0166] For this reason, the catalytic cycle S does not include a loop-shaped reaction path that includes only the first line image 54 but not the second line image 56, or that includes only the second line image 56 but not the first line image 54. Furthermore, the catalytic cycle S does not include a reaction path that is not a closed loop, with at least some of the schematic images (reactant schematic images 50, product schematic images 52) not connected by the first line image 54 or the second line image 56, resulting in a partially open path.

[0167] The display control unit 15J may further superimpose an image representing the catalytic cycle S included in the reaction path image 44 on the reaction path image 44. The image representing the catalytic cycle S is, for example, a frame surrounding the catalytic cycle S included in the reaction path image 44, but is not limited to this display form.

[0168] 14 is a schematic diagram of an example of a reaction path image 44E. The reaction path image 44E is an example of the reaction path image 44.

[0169] 14 shows an example in which the absolute temperature T used to calculate the reaction rate constant is 403.15 K, which is received by a user through an operation instruction on the input unit 12. Also, FIG. 14 shows an example in which the catalyst element specified by a user through an operation instruction on the input unit 12 is "Co."

[0170] In the same manner as described above, when a plurality of elementary reaction route information 25 is selected from the elementary reaction management information 14B by a user's operation instruction via the input unit 12, the display control unit 15J generates and displays a reaction route image 44E from the selected plurality of elementary reaction route information 25. For example, the display control unit 15J generates and displays a reaction route image 44E including a catalytic cycle S representing a hydroformylation chemical reaction, as shown in FIG.

[0171] The display control unit 15J may generate and display a reaction path image 44 representing a catalytic cycle S in which the total number of reaction steps represented by the included first line images 54 is greater than or equal to a first predetermined number and less than or equal to a second predetermined number. The first and second predetermined numbers are two or greater, and the second predetermined number is greater than or equal to the first predetermined number. That is, the display control unit 15J generates a reaction path image 44 representing a catalytic cycle S in which the total number T of reaction steps represented by the first line images 54 satisfies the condition T1≦T≦T2 (T1≦T2, and T1 and T2 are integers greater than or equal to two). T represents the total number of reaction steps represented by the first line images 54. T1 represents the first predetermined number. T2 represents the second predetermined number.

[0172] The predetermined numbers (first predetermined number, second predetermined number) may be determined in advance. The predetermined numbers may be changeable as needed by a user operating the input unit 12. The predetermined numbers may be received by a user operating the input unit 12.

[0173] A reaction step is a step in a reaction path from a reactant to a product, which is included in the elementary reaction path information 25. In other words, a reaction step is a step in which a reactant directly reacts to reach a product through a transition state TS in one step (single stage), which is included in an elementary reaction path represented by each of one or more pieces of elementary reaction path information 25 included in the catalytic cycle S. For this reason, the display control unit 15J may generate and display a reaction path image 44 including catalytic cycles S in which the total number of first line images 54A included in the catalytic cycle S is in the range of 2 or more and the predetermined number or less, and may remove or hide catalytic cycles S in which the total number is outside the range from the reaction path image 44.

[0174] In addition, when at least one of the first line image 54 and the second line image 56 that constitute the catalytic cycle S included in the generated reaction path image 44 is displayed overlapping on the display screen, the display control unit 15J may adjust the display layout so that these first line image 54 and second line image 56 do not overlap.

[0175] 15 is an explanatory diagram of an example of the reaction path image 44F. The reaction path image 44F is an example of the reaction path image 44.

[0176] For example, suppose that the display control unit 15J generates the reaction path image 44F shown in Figure 15 by connecting the reactant schematic images 50 and product schematic images 52 of each of the reactants and products included in multiple elementary reaction path information 25 with the first line image 54 and the second line image 56 in accordance with the above-mentioned connection rules.

[0177] As shown in Figure 15, the reaction path image 44F overlaps at least one of the first line image 54 and the second line image 56 that constitute the catalytic cycle S, making it difficult to provide the user with an easily visible loop-shaped reaction mechanism that constitutes the catalytic cycle S.

[0178] Therefore, the display control unit 15J generates and displays a reaction path image 44 with an adjusted display layout by adjusting the positioning of the reactant schematic image 50 and the product schematic image 52 when displayed so that the first line image 54 and the second line image 56 included in the reaction path image 44F do not overlap.

[0179] 16 is an explanatory diagram of an example of a reaction path image 44G. The reaction path image 44G is an example of the reaction path image 44. The reaction path image 44G is an example of the reaction path image 44 in which the layout has been adjusted so that the first line image 54 and the second line image 56 included in the reaction path image 44F shown in FIG. 15 do not overlap.

[0180] For example, when the display control unit 15J receives a layout adjustment instruction from a user operating the input unit 12, the display control unit 15J generates and displays a reaction path image 44G in which the positions of the reactant schematic image 50 and the product schematic image 52 when displayed are adjusted so that the first line image 54 and the second line image 56 included in the reaction path image 44F (see Figure 14) do not overlap.

[0181] Therefore, the display control unit 15J can provide the user with a loop-shaped reaction mechanism that constitutes the catalytic cycle S included in the reaction path image 44 in an easily visible manner.

[0182] 10 to 16 on the output unit 13, the display control unit 15J can visualize and provide the elementary reaction path information 25 to the user in an easily recognizable form. Furthermore, the display control unit 15J can generate, visualize, and provide the reaction path image 44 including the catalytic cycle S, which represents a loop of the reaction mechanism of a multi-step reaction resulting from a combination of multiple elementary reaction paths, by displaying the reaction path image 44 including the second line image 56 connected in accordance with the above-described connection rules on the output unit 13.

[0183] Furthermore, by the display control unit 15J displaying the reaction path image 44 including the first line image 54 in a display form according to the reaction rate constant on the output unit 13, it is possible to provide the user with an easily identifiable dominant reaction path with a larger reaction rate constant. Furthermore, by the display control unit 15J displaying the reaction path image 44 including the second line image 56 on the output unit 13, it is possible to visualize and provide a multi-step reaction resulting from a combination of multiple elementary reaction paths.

[0184] Furthermore, as described above, the elementary reaction path information 25 includes candidate elementary reaction paths 23 that include at least one of a new reactant and a new product that was not specified in the elementary reaction path 22. Therefore, by the display control unit 15J displaying the reaction path image 44 on the output unit 13, it becomes possible to provide the user with the reaction path image 44 that represents an unknown reaction path in a recognizable manner.

[0185] Returning to FIG. 1, the explanation will be continued.

[0186] The simulation execution instruction unit 15K transmits simulation execution instruction information including the elementary reaction path information 25 selected and accepted by the acceptance unit 15I to the simulation system 16. Based on the elementary reaction path information 25, a simulation is executed in the simulation system 16.

[0187] Next, the simulation system 16 will be described.

[0188] The simulation system 16 is a system that executes a simulation and derives simulation information. The simulation system 16 is configured with one or more information processing devices. For example, the simulation system 16 is configured with one or more dedicated or general-purpose computers.

[0189] The simulation system 16 includes a communication unit 16A, an input unit 16B, an output unit 16C, a storage unit 16D, and a control unit 16E. The communication unit 16A, the input unit 16B, the output unit 16C, the storage unit 16D, and the control unit 16E are communicatively connected via a bus or the like.

[0190] The communication unit 16A communicates with other information processing systems via a network or the like. In this embodiment, the communication unit 16A communicates with the information processing system 10. The input unit 16B accepts various operations by the user. The output unit 16C outputs various information. The output unit 16C is a display that displays various information, a speaker that outputs various sounds, etc. The memory unit 16D stores various data. At least one of the input unit 16B, the output unit 16C, and the memory unit 16D may be configured to be provided outside the simulation system 16 and connected to the control unit 16E so as to be able to communicate with it.

[0191] The storage unit 16D is, for example, a semiconductor memory element such as a RAM or a flash memory, a hard disk, an optical disk, etc. The storage unit 16D may be a storage device provided outside the simulation system 16. Furthermore, at least a part of the information stored in the storage unit 14 may be stored in a storage device provided outside the simulation system 16. Furthermore, the simulation system 16 may be a storage medium that stores or temporarily stores programs and various pieces of information downloaded via a LAN (Internet) or the like.

[0192] The control unit 16E executes information processing in the simulation system 16. The control unit 16E is realized by one or more processors. For example, the control unit 16E may be realized by causing a processor such as a CPU to execute a program, that is, by software.

[0193] The control unit 16E includes a simulation execution unit 16F and an output control unit 16G.

[0194] The simulation execution unit 16F and the output control unit 16G are realized by one or more processors. For example, each of the above units may be realized by having a processor such as a CPU execute a program, i.e., by software. Each of the above units may be realized by a processor such as a dedicated IC, i.e., by hardware. Each of the above units may be realized by a combination of software and hardware. When multiple processors are used, each processor may realize one of the units, or two or more of the units.

[0195] Furthermore, at least one of the above-described units included in the control unit 16E may be mounted on an external information processing device such as an external system communicatively connected to the simulation system 16 via a network or the like. For example, at least one of the simulation execution unit 16F and the output control unit 16G may be mounted on the information processing system 10.

[0196] The simulation execution unit 16F executes a simulation using the elementary reaction path information 25, the selection of which is accepted by the acceptance unit 15I and is included in the simulation execution instruction information received from the information processing system 10, and derives simulation information.

[0197] The simulation information is information about a reaction path in which one or more products are produced from one or more reactants via a transition state TS, which is represented by the elementary reaction path information 25. For example, the simulation information is information about the change in concentration of the product represented by the elementary reaction path information 25 when the reactant represented by the elementary reaction path information 25 is given under certain conditions.

[0198] The simulation execution unit 16F derives simulation information by executing a known macro simulation. For the macro simulation, known chemical simulation software may be used. Examples of known chemical simulation software include, but are not limited to, Ansys Chemkin-Pro.

[0199] For example, the simulation execution unit 16F converts the elementary reaction path information 25 included in the simulation execution instruction information into a format recognizable by chemical simulation software, and then causes the software to execute the simulation. Through this process, the simulation execution unit 16F derives simulation information that represents the results of the simulation.

[0200] The output control unit 16G outputs the simulation information derived by the simulation execution unit 16F to the output unit C.

[0201] 17A and 17B are schematic diagrams of an example of simulation information. For example, assume that the receiving unit 15I receives elementary reaction path information 25 identified by elementary reaction IDs "1" to "3." Then, assume that simulation execution instruction information including the elementary reaction path information 25 is transmitted to the simulation system 16. In this case, the simulation executing unit 16F converts the elementary reaction path information 25 identified by the elementary reaction IDs "1" to "3" into a format recognizable by chemical simulation software, and then causes the software to execute a simulation. Through this process, the simulation executing unit 16F derives, for example, the simulation information shown in FIGS. 17A and 17B.

[0202] 17A and 17B, the vertical axis represents the mole fraction of the chemical species, and the horizontal axis represents time. As shown in FIGS. 17A and 17B, the output control unit 16G outputs, for example, the time change in the mole fraction of each chemical species of the reactants and products included in the elementary reaction pathway represented by the elementary reaction pathway information 25 as simulation information. The output control unit 16G may output the simulation information to the output unit 13 of the information processing system 10.

[0203] Next, an example of the flow of information processing executed by the data processing system 1 will be described.

[0204] FIG. 18 is a sequence diagram showing an example of the flow of information processing executed in the data processing system 1.

[0205] The receiving unit 15A of the information processing system 10 receives a user's designation of one or more reactants from the input unit 12 (step S100). The input structure generating unit 15B of the information processing system 10 generates an input structure 20 of the reactants received in step S100 (step S102). The control unit 15 of the information processing system 10 then executes the processes of steps S104 to S114 for each input structure 20 generated in step S102.

[0206] The search unit 15C of the information processing system 10 searches for a plurality of elementary reaction paths 22 with different transition states TS and / or different product structures 24 for one input structure 20 to be processed (step S104).

[0207] The transition state identification unit 15D of the information processing system 10 identifies a plurality of transition states TS whose activation energy is equal to or less than a threshold value from among the plurality of transition states TS included in the plurality of elementary reaction paths 22 searched in step S104 (step S106).

[0208] The display control unit 15E of the information processing system 10 displays the first image 40 and the second image 42 representing the classification results of the grouping process performed by the transition state identification unit 15D in step S106 on the output unit 13 (step S108). By the process of step S108, for example, the first image 40 shown in Fig. 5 and the second image 42 shown in Fig. 6 are displayed on the output unit 13.

[0209] The elementary reaction path information generating unit 15F of the information processing system 10 generates candidate elementary reaction path information representing a plurality of candidate elementary reaction paths 23 each passing through a plurality of transition states TS identified in step S106 as elementary reaction path information 25 (step S110). By the processing of step S110, for example, a plurality of elementary reaction path information 25 shown in FIG. 7 is generated.

[0210] The first registration control unit 15G of the information processing system 10 associates electronic state information, structural data, and chemical species name information for each chemical species constituting the reactants and products based on the elementary reaction path information 25 generated in step S110, and registers the associated information in the chemical species management information 14A (step S112). By the processing of step S112, for example, the chemical species management information 14A having the data structure shown in FIG. 8 is stored in the storage unit 14.

[0211] The second registration control unit 15H of the information processing system 10 associates, for each elementary reaction path information 25 generated in step S110, chemical species name information representing each of the reactants and products represented by the elementary reaction path information 25 with reaction rate constant information calculated based on the transition state TS included in the elementary reaction path information 25, and registers these in the elementary reaction management information 14B (step S114). By the processing of step S114, for example, the input structure generation unit 15B having the data configuration shown in FIG. 9 is stored in the storage unit 14.

[0212] The receiving unit 15I of the information processing system 10 receives a user's selection of desired elementary reaction path information 25 from among the plurality of elementary reaction path information 25 registered in the elementary reaction management information 14B (step S116).

[0213] The display control unit 15J of the information processing system 10 generates a reaction path image 44 of the elementary reaction path information 25 selected in step S116 in accordance with the connection rules, and displays it on the output unit 13 (step S118). By the processing of step S118, the reaction path image 44 shown in, for example, FIGS.

[0214] The simulation execution instruction unit 15K of the information processing system 10 transmits simulation execution instruction information including the elementary reaction path information 25 selected and accepted in step S116 to the simulation system 16 (steps S120 and S122).

[0215] The simulation execution unit 16F of the simulation system 16 that has received the simulation execution instruction information executes a simulation using the elementary reaction path information 25 included in the simulation execution instruction information, and derives simulation information (step S124).

[0216] The output control unit 16G of the simulation system 16 outputs the simulation information derived in step S124 to the output unit 16C (step S126). By the processing of step S126, for example, the simulation information shown in Figures 18A and 18B is displayed on the output unit 16C. Then, this sequence ends.

[0217] Next, an example of the flow of information processing executed by the information processing system 10 of this embodiment will be described.

[0218] FIG. 19 is a flowchart showing an example of the flow of information processing executed by the information processing system 10 of this embodiment.

[0219] The receiving unit 15A receives the user's designation of one or more reactants from the input unit 12 (step S200).

[0220] The input structure generation unit 15B generates the input structure 20 of the reactant received in step S200 (step S202).

[0221] Then, the control unit 15 executes the processes of steps S204 to S214 for each input structure 20 generated in step S202.

[0222] The search unit 15C searches for a plurality of elementary reaction paths 22 with different transition states TS and / or different product structures 24 for one input structure 20 to be processed (step S204).

[0223] The transition state identifying unit 15D identifies a plurality of transition states TS having activation energies equal to or less than a threshold value from among a plurality of transition states TS included in a plurality of elementary reaction paths 22 searched for in step S204 (step S206).

[0224] In detail, as described above, the transition state identification unit 15D classifies the plurality of transition states TS included in the plurality of elementary reaction paths 22 searched for in step S204 into a plurality of groups G. The transition state identification unit 15D classifies the plurality of transition states TS included in the plurality of elementary reaction paths 22 into a plurality of groups G for each transition state TS included in the elementary reaction paths 22 that produce products of the product structures 24 with the same chemical structure expressed in SMILES notation. Then, the transition state identification unit 15D identifies a first predetermined number of groups G from the plurality of classified groups G in order of decreasing activation energy of the transition states TS to which they belong. Then, the transition state identification unit 15D identifies a second predetermined number of transition states TS included in each of the identified groups G in order of decreasing activation energy as a plurality of transition states TS whose activation energy is equal to or less than the threshold.

[0225] The display control unit 15E displays the first image 40 and the second image 42 representing the classification results of the grouping process performed by the transition state identification unit 15D in step S206 on the output unit 13 (step S208). By the process of step S208, for example, the first image 40 shown in Fig. 5 and the second image 42 shown in Fig. 6 are displayed on the output unit 13.

[0226] The elementary reaction path information generation unit 15F generates candidate elementary reaction path information representing a plurality of candidate elementary reaction paths 23 passing through the plurality of transition states TS identified in step S206 as elementary reaction path information 25 (step S210). The elementary reaction path information generation unit 15F performs an IRC calculation for each of the plurality of transition states TS identified in step S206, whose activation energies are equal to or less than a threshold. Through the IRC calculation, the elementary reaction path information generation unit 15F generates candidate elementary reaction path information representing a plurality of candidate elementary reaction paths 23 passing through the transition states TS as elementary reaction path information 25. By the processing of step S210, for example, a plurality of elementary reaction path information 25 shown in FIG. 7 is generated.

[0227] The first registration control unit 15G associates electronic state information, structural data, and chemical species name information for each chemical species constituting the reactants and products based on the elementary reaction path information 25 generated in step S210, and registers the associated information in the chemical species management information 14A (step S212). By the processing of step S212, for example, the chemical species management information 14A having the data structure shown in FIG. 8 is stored in the storage unit 14.

[0228] The second registration control unit 15H associates, for each elementary reaction path information 25 generated in step S210, chemical species name information representing each reactant and product represented by the elementary reaction path information 25 with reaction rate constant information calculated based on the transition state TS included in the elementary reaction path information 25, and registers them in the elementary reaction management information 14B (step S214). By the processing of step S214, for example, the input structure generation unit 15B having the data configuration shown in FIG. 9 is stored in the storage unit 14.

[0229] The receiving unit 15I receives a user's selection of desired elementary reaction path information 25 from among the plurality of elementary reaction path information 25 registered in the elementary reaction management information 14B (step S216).

[0230] The display control unit 15J generates a reaction path image 44 of the elementary reaction path information 25 selected in step S216 and displays it on the output unit 13 (step S218). By the processing of step S218, the reaction path image 44 shown in, for example, FIGS. 10 to 16 is displayed on the output unit 13.

[0231] The simulation execution instruction unit 15K executes the simulation execution instruction by transmitting simulation execution instruction information including the elementary reaction path information 25 selected in step S216 to the simulation system 16 (step S220), and then ends this routine.

[0232] As described above, in the information processing system 10 of this embodiment, the display control unit 15J generates a reaction path image 44 representing a catalytic cycle S using elementary reaction path information 25 representing elementary reaction paths in which one or more products are produced from one or more reactants via a transition state TS. Then, the display control unit 15J outputs the reaction path image 44 to the display unit (output unit 13). In generating the reaction path image 44 representing the catalytic cycle S, the display control unit 15J connects, with a first line image 54 corresponding to the transition state TS included in the elementary reaction path information 25, schematic images (reactant schematic image 50, product schematic image 52) representing each of the reactants and products included in the elementary reaction path information 25 and including chemical species name information in which the chemical species constituting each of the reactants and products are represented by a string consisting of the molecular formula and identification number of the chemical species, and connects, with a second line image 56, schematic images (reactant schematic image 50, product schematic image 52) of at least one of the reactants and products of common constituent chemical species among a plurality of different elementary reaction path information 25.

[0233] The display control unit 15J connects the schematic images (reactant schematic images 50, product schematic images 52) representing each of the reactants and products represented by the elementary reaction path information 25 representing the elementary reaction path with a first line image 54 corresponding to the transition state TS included in the elementary reaction path information 25, and connects the schematic images (reactant schematic images 50, product schematic images 52) of at least one of the reactants and products of common constituent chemical species between a plurality of different elementary reaction path information 25 with a second line image 56. Thus, the display control unit 15J can generate a reaction path image 44 in which the schematic images (reactant schematic images 50, product schematic images 52) representing each of the plurality of reactants and products are connected with at least one of the first line image 54 and the second line image 56 representing the reaction path.

[0234] In addition, the display control unit 15J connects, between multiple different elementary reaction path information 25, schematic images of at least one of the reactants and products (reactant schematic image 50, product schematic image 52) that have common constituent chemical species using a second line image 56, so that the second line image 56 can represent reaction paths that may occur between reactants, between products, or between reactants and products represented by the schematic images (reactant schematic image 50, product schematic image 52) connected by the second line image 56.

[0235] The display control unit 15J then connects the schematic images (reactant schematic images 50 and product schematic images 52) using the first line image 54 and the second line image 56 in accordance with the above-described connection rules. Therefore, in this embodiment, a catalytic cycle S, which is a looped reaction path representing a cyclical multi-step reaction mechanism in which the reactant schematic images 50 and the product schematic images 52 are connected using at least one of the first line image 54 and the second line image 56, can be automatically generated and displayed by processing using a computer (CPU, information processing system 10). The information processing system 10 of this embodiment can also extract and display catalytic cycles S included in multiple sets of elementary reaction path information 25. Furthermore, the information processing system 10 of this embodiment can automatically extract the reaction path of the catalytic cycle S and visualize the catalytic cycle S specified by the user in an easily recognizable manner by integrating multiple sets of elementary reaction path information 25 with a focus on catalytic elements.

[0236] Therefore, the information processing system 10 of this embodiment can realize extraction and visualization of the reaction pathway of the catalytic cycle S.

[0237] In addition to the above-mentioned effects, the information processing system 10 of this embodiment can extract and display catalytic cycles S included in a plurality of elementary reaction pathways.

[0238] In addition, in the information processing system 10 of this embodiment, by generating and displaying a reaction path image 44 including a second line image 56, it is possible to visualize and provide a multi-step reaction resulting from a combination of multiple elementary reaction paths.

[0239] In addition, in the information processing system 10 of this embodiment, a reaction path image 44 is generated that represents a catalytic cycle S in which the total number T of reaction steps represented by the first line image 54 satisfies the condition T1≦T≦T2 (T1≦T2, and T1 and T2 are integers greater than or equal to 2).

[0240] Therefore, in addition to the above-described effects, the information processing system 10 of this embodiment can selectively display catalytic cycles S whose total number T is within the range. Furthermore, the information processing system 10 of this embodiment can hide the display of catalytic cycles S whose total number T is outside the range. That is, the information processing system 10 of this embodiment can selectively extract and display catalytic cycles S with a specific number of reaction steps.

[0241] Furthermore, in the information processing system 10 of this embodiment, the schematic images (reactant schematic image 50, product schematic image 52) representing each of the reactants and products in each of the multiple elementary reaction path information 25 are connected by a first line image 54 having a display form according to the magnitude of the reaction rate constant calculated based on the transition state TS included in the elementary reaction path information 25. Then, in the information processing system 10, when the reaction rate constant of an elementary reaction path having one reactant is equal to or less than a first threshold, a reaction path image 44 is generated in which the schematic images (reactant schematic image 50, product schematic image 52) representing each of the reactants and products represented by the elementary reaction path information 25 representing the elementary reaction path are disconnected by the first line image 54. In addition, in the information processing system 10, when the reaction rate constant of an elementary reaction pathway having two or more reactants is equal to or less than a second threshold value, a reaction pathway image 44 is generated in which the schematic images (reactant schematic image 50, product schematic image 52) representing each of the reactants and products represented by the elementary reaction pathway information 25 representing the elementary reaction pathway are disconnected by a first line image 54.

[0242] The reaction rate constant is handled in units that vary depending on the number of reactants. In the information processing system 10 of this embodiment, a threshold value corresponding to the number of reactants is set, and if the reaction rate constant is equal to or less than the threshold value, the first line image 54 representing the reaction path of the reaction rate constant is not generated, the corresponding schematic image is disconnected, and the first line image 54 is not displayed, thereby making it possible to generate and provide a reaction path image 44 including first line images 54 corresponding to the number of reactants.

[0243] In addition, by the display control unit 15J displaying on the output unit 13 a reaction path image 44 including a first line image 54 in a display form according to the reaction rate constant, it becomes possible to provide the user with an easily identifiable dominant reaction path with a larger reaction rate constant.

[0244] Furthermore, in the information processing system 10 of this embodiment, a reaction path image 44 is generated by connecting, between different elementary reaction path information 25, schematic images of at least one of reactants and products (reactant schematic image 50, product schematic image 52) that contain catalytic elements and have common constituent chemical species, via a second line image 56.

[0245] Therefore, in addition to the above-described effects, the information processing system 10 of this embodiment can generate a reaction path image 44 in which schematic images that share a common chemical species and contain a catalytic element are selectively connected by the second line image 56. Furthermore, the information processing system 10 of this embodiment can generate a reaction path image 44 in which the connections by the second line image 56 are disconnected for schematic images that do not contain a catalytic element, even if the chemical species are common.

[0246] Therefore, in addition to the above effects, the information processing system 10 of this embodiment can generate and provide a reaction path image 44, which is a looped reaction path representing the reaction mechanism of a cyclical multi-step reaction in which the reactant schematic image 50 and the product schematic image 52 are connected by at least one of the first line image 54 and the second line image 56, and which includes a catalytic cycle S, which is a loop of chemical reaction formed by the catalytic action of a specified catalytic element.

[0247] Furthermore, in the information processing system 10 of this embodiment, a reaction path image 44 is generated by connecting, between different elementary reaction path information 25, schematic images of at least one of reactants and products (reactant schematic image 50, product schematic image 52) that contain the specified catalytic element and have common constituent chemical species, using a second line image 56.

[0248] Therefore, in addition to the above-mentioned effects, the information processing system 10 of this embodiment can generate and provide a reaction path image 44 including a catalytic cycle S based on a catalytic element desired by the user.

[0249] Furthermore, in the information processing system 10 of this embodiment, one or more elements contained in at least some of the chemical species constituting each of the reactants and products represented by the plurality of elementary reaction path information 25, among the plurality of elements to be designated in advance, are designated as catalytic elements, and a reaction path image 44 is generated in which, between different elementary reaction path information 25, schematic images of at least one of the reactants and products that contain catalytic elements and have common constituting chemical species (reactant schematic image 50, product schematic image 52) are connected by a second line image 56.

[0250] Therefore, in the information processing system 10 of this embodiment, a reaction path image 44 can be generated by connecting, with a second line image 56, schematic images of at least one of the reactants and products (reactant schematic image 50, product schematic image 52) that are common constituent chemical species between different elementary reaction path information 25, which include catalytic elements that are some of the elements that are preset as designated targets.

[0251] Furthermore, the display control unit 15J may generate a reaction path image 44 in which the schematic images are connected by a first line image 54 in a display form that encourages greater attention as the reaction rate constant increases.

[0252] For example, the display control unit 15J generates a reaction path image 44 in which schematic images are connected with a first line image 54 in a display form that satisfies at least one of the following conditions: the larger the reaction rate constant, the thicker the line image, the more attention-inducing the line image, and the darker the line image, and displays the generated image on the display unit (output unit 13).

[0253] Therefore, the information processing system 10 of this embodiment can provide a dominant reaction pathway that can be more easily identified.

[0254] The first line image 54 is an arrow image that indicates the reaction direction represented by the elementary reaction path information 25. Therefore, the information processing system 10 of this embodiment can provide the reaction direction in an easily identifiable manner.

[0255] Furthermore, in the information processing system 10 of this embodiment, based on elementary reaction path information 25 representing an elementary reaction path in which one or more products are produced from one or more reactants via a transition state TS, for each chemical species constituting each of the reactants and products, electronic state information relating to the electronic state of the chemical species, structural data relating to the structure of the chemical species, and chemical species name information represented by a character string consisting of the molecular formula and identification number of the chemical species are associated and registered in the chemical species management information 14A.

[0256] As described above, in this embodiment, for each chemical species constituting each of the reactants and products, electronic state information relating to the electronic state of the chemical species, structural data relating to the structure of the chemical species, and chemical species name information are associated and registered in the chemical species management information 14A. Furthermore, the chemical species name information is represented by a character string including the molecular formula and identification number of the chemical species. Therefore, by assigning an incremented value to the identification number for multiple types of chemical species that are represented by the same molecular formula but differ in elements other than the molecular formula, such as electronic state information, it becomes possible to assign chemical species name information for an unlimited number of chemical species to each chemical species and register the information in the chemical species management information 14A.

[0257] Furthermore, since the chemical species name information is represented by a string including the molecular formula and identification number of the chemical species, it is possible to prevent character count errors from occurring due to the large number of characters in the chemical species name information specified when performing a simulation, etc.

[0258] Therefore, the information processing system 10 of this embodiment can provide chemical species management information 14A to which chemical species name information that allows suitable identification of chemical species is assigned. That is, the information processing system 10 of this embodiment can manage chemical species contained in reactants and products included in a reaction pathway as electronic data in a suitable and usable manner.

[0259] Therefore, in addition to the above-mentioned effects, the information processing system 10 of this embodiment can manage the reactants included in the reaction pathway and the chemical species included in the product as electronic data in a manner that allows them to be suitably used.

[0260] In addition, in the information processing system 10 of this embodiment, the structural data registered in the chemical species management information 14A includes at least one of three-dimensional structural data representing the three-dimensional structure of the chemical species, SMILES information in which the chemical structure of the chemical species is expressed in SMILES notation, and the molecular formula of the chemical species.

[0261] Therefore, in addition to the above-mentioned effects, the information processing system 10 of this embodiment can manage chemical species as electronic data in a more effective and usable manner.

[0262] Furthermore, in the information processing system 10 of this embodiment, the search unit 15C searches for a plurality of elementary reaction paths 22 in which a product is generated from an input structure 20 of one or a plurality of reactants via a transition state TS, and in which at least one of the transition state TS and the product is different. Then, the transition state identification unit 15D identifies a plurality of transition states TS having activation energies equal to or less than a threshold value among the plurality of transition states TS included in the plurality of elementary reaction paths 22. The elementary reaction path information generation unit 15F generates, as elementary reaction path information 25, candidate elementary reaction path information representing a plurality of candidate elementary reaction paths 23 that pass through each of the identified plurality of transition states TS by IRC calculation for the identified plurality of transition states TS.

[0263] As described above, in the information processing system 10 of this embodiment, the transition state identifying unit 15D identifies multiple transition states TS whose activation energies are equal to or less than the threshold value among multiple transition states TS included in multiple elementary reaction paths 22. Therefore, the transition state identifying unit 15D can easily identify transition states TS that constitute elementary reaction paths through which products are obtained from reactants via transition states TS.

[0264] Furthermore, by generating a candidate elementary reaction pathway 23 by the IRC calculation for the transition state TS identified by the elementary reaction pathway information generation unit 15F, a candidate elementary reaction pathway 23 is generated that includes at least one of a new reactant and a new product that was not defined in the elementary reaction pathway 22. Then, the elementary reaction pathway information generation unit 15F generates elementary reaction pathway information 25 that represents the generated candidate elementary reaction pathway 23. This allows the first registration control unit 15G to register unknown chemical species that are not defined in the elementary reaction pathway 22 in the chemical species management information 14A.

[0265] Furthermore, the transition state identification unit 15D performs grouping of a plurality of transition states TS included in a plurality of elementary reaction paths 22, and identifies transition states TS belonging to a predetermined number of groups G in descending order of activation energy of the transition states TS from a plurality of groups G generated by the grouping. The grouping is performed by classifying into a plurality of groups G each of the transition states TS included in the elementary reaction paths 22 that generate products having a generation structure 24 with the same chemical structure expressed in SMILES notation.

[0266] By performing a grouping process including classification and identification into groups G, the transition state identification unit 15D identifies transition states TS whose activation energy is below the threshold, thereby preventing only transition states TS included in the elementary reaction pathway 22 that results in the same product structure 24 from being identified as transition states TS whose activation energy is below the threshold.

[0267] In addition, the second registration control unit 15H associates, for each elementary reaction path information 25, chemical species name information representing each of the reactants and products represented by the elementary reaction path information 25 with reaction rate constant information regarding the reaction rate constant calculated based on the transition state included in the elementary reaction path information, and registers them in the elementary reaction management information 14B.

[0268] In this way, the second registration control unit 15H included in the information processing system 10 of this embodiment associates the chemical species name information registered in the chemical species management information 14A with the reaction rate constant information regarding the reaction rate constant calculated based on the transition state included in the elementary reaction path information, and registers them in the elementary reaction management information 14B.

[0269] Therefore, the information processing system 10 of this embodiment can manage all chemical species included in the elementary reaction path information 25 in association with reaction rate constant information.

[0270] In addition, the display control unit 15E included in the information processing system 10 of this embodiment displays the classification results in which the multiple transition states TS included in the multiple elementary reaction paths 22 identified for each input structure 20 are classified into multiple groups G for each transition state TS included in the elementary reaction path 22 that produces a product of the generating structure 24 with the same chemical structure expressed in SMILES notation.

[0271] In detail, the display control unit 15E displays a first image 40 including a schematic input structure image 30 representing the input structure 20 of the reactant included in each of the plurality of elementary reaction pathways 33, a schematic product structure image 32 representing the generation structure 24 of the product included in each of the plurality of elementary reaction pathways 22, a schematic transition state image 34 representing the transition state TS included in each of the plurality of elementary reaction pathways 22, and a connecting line 36.

[0272] Furthermore, the display control unit 15E displays a second image 42 in which a schematic transition state image 34 representing a transition state TS with the smallest activation energy among a plurality of transition states TS belonging to group H from a plurality of groups G classified into a plurality of groups G based on the transition states TS included in the elementary reaction pathway 22 that produces a product of a generation structure 24 with the same chemical structure expressed in SMILES notation, a schematic product structure image 32 representing the generation structure 24 of the product that passes through the transition state TS, and a schematic input structure image 30 representing the input structure 20 of the reactant that passes through the transition state TS are connected by a connecting line 36.

[0273] By displaying the first image 40 and the second image 42 on the output unit 13 by the display control unit 15E, the information processing method executed by the information processing system 10 of this embodiment can provide the user with the grouping results of the elementary reaction pathways 22 and transition states TS searched based on the specified reactants in a manner that allows them to confirm them.

[0274] Next, an example of the hardware configuration of the information processing system 10 and the simulation system 16 of the above embodiment will be described.

[0275] FIG. 20 is a hardware configuration diagram of an example of the information processing system 10 and the simulation system 16 of the above embodiment.

[0276] The information processing system 10 and the simulation system 16 of the above embodiment have a hardware configuration using a normal computer, in which a CPU (Central Processing Unit) 80, a ROM (Read Only Memory) 82, a RAM (Random Access Memory) 84, an I / F 86, etc. are interconnected via a bus 88.

[0277] The CPU 80 is a computing device that controls the information processing system 10 and the simulation system 16 of the above embodiment. The ROM 82 stores programs and the like that realize information processing by the CPU 80. The RAM 84 stores data necessary for various processes by the CPU 80. The I / F 86 is an interface that is connected to a storage unit, an input unit, an output unit, a sensor, a communication unit, and the like, and is used to send and receive data.

[0278] In the information processing system 10 and the simulation system 16 of the above embodiment, the CPU 80 reads a program from the ROM 82 onto the RAM 84 and executes it, thereby realizing each of the above functional units on the computer.

[0279] The programs for executing the above processes executed in the information processing system 10 and the simulation system 16 of the above embodiment may be stored in a hard disk drive (HDD). Also, the programs for executing the above processes executed in the information processing system 10 of the above embodiment may be provided by being pre-installed in the ROM 82.

[0280] Furthermore, the programs for executing the above processes executed by the information processing system 10 and the simulation system 16 of the above embodiments may be stored in an installable or executable file format on a computer-readable storage medium such as a CD-ROM, CD-R, memory card, DVD (Digital Versatile Disk), or flexible disk (FD) and provided as a computer program product. Furthermore, the programs for executing the above information processes executed by the information processing system 10 of the above embodiments may be stored on a computer connected to a network such as the Internet and provided by downloading via the network. Furthermore, the programs for executing the above information processes executed by the information processing system 10 of the above embodiments may be provided or distributed via a network such as the Internet.

[0281] Although the above describes an embodiment, the embodiment is presented as an example and is not intended to limit the scope of the invention. This novel embodiment can be embodied in various other forms, and various omissions, substitutions, and modifications can be made without departing from the spirit of the invention. This embodiment and its modifications are included within the scope and spirit of the invention, and are also included in the scope of the invention and its equivalents as defined in the claims.

[0282] The present technology can also be configured as follows: (1) An information processing method executed by an information processing device, generating a reaction path image representing a catalytic cycle using elementary reaction path information representing elementary reaction paths in which one or more products are produced from one or more reactants via transition states, outputting the reaction path image to a display unit, wherein the generation of the reaction path image representing the catalytic cycle involves connecting, with a first line image corresponding to the transition state included in the elementary reaction path information, schematic images representing each of the reactants and the products included in the elementary reaction path information and including chemical species name information in which chemical species constituting each of the reactants and the products are represented by character strings consisting of molecular formulas and identification numbers of the chemical species, and connecting, with a second line image, the schematic images of at least one of the reactants and the products that constitute a common chemical species among a plurality of different elementary reaction path information. (2) The information processing method according to (1), wherein the reaction path image representing the catalytic cycle is generated such that the total number T of reaction steps represented by the first line image satisfies the condition T1≦T≦T2 (T1≦T2, and T1 and T2 are integers of 2 or greater). (3) The information processing method according to (1) or (2), wherein the reaction path image is generated by connecting the schematic images representing the reactants and the products of each of the plurality of elementary reaction path information pieces with the first line image in a display form corresponding to the magnitude of a reaction rate constant calculated based on the transition state included in the elementary reaction path information, and when the reaction rate constant of the elementary reaction path having one reactant is equal to or less than a first threshold value, the schematic images representing the reactants and the products represented by the elementary reaction path information representing the elementary reaction path are disconnected with the first line image, and when the reaction rate constant of the elementary reaction path having two or more reactants is equal to or less than a second threshold value, the schematic images representing the reactants and the products represented by the elementary reaction path information representing the elementary reaction path are disconnected with the first line image.(4) The information processing method according to any one of (1) to (3), wherein the reaction path image is generated by connecting, with the second line image, the schematic images of at least one of the reactants and the products that contain the catalytic element and have a common constituent chemical species between the elementary reaction path information that are different from one another. (5) The information processing method according to (4), wherein the reaction path image is generated by connecting, with the second line image, the schematic images of at least one of the reactants and the products that contain the catalytic element that has been specified and have a common constituent chemical species between the elementary reaction path information that are different from one another. (6) The information processing method according to (4) or (5), wherein one or more elements among a plurality of elements to be designated in advance are defined as the catalytic element, and are included in at least a part of the chemical species constituting each of the reactants and the products represented by the plurality of elementary reaction path information; and the reaction path image is generated by connecting, with the second line image, the schematic images of at least one of the reactants and the products that contain the catalytic element and have a common constituting chemical species between the different elementary reaction path information. (7) An information processing system including a display control unit that generates a reaction path image representing a catalytic cycle using elementary reaction path information representing elementary reaction paths in which one or more products are produced from one or more reactants via transition states, and outputs the reaction path image to a display unit, wherein the display control unit, in generating the reaction path image representing the catalytic cycle, connects, with a first line image corresponding to the transition state included in the elementary reaction path information, schematic images representing each of the reactants and the products included in the elementary reaction path information and including chemical species name information in which chemical species constituting each of the reactants and the products are represented by character strings consisting of molecular formulas and identification numbers of the chemical species, and connects, with a second line image, the schematic images of at least one of the reactants and the products that are common constituent chemical species among a plurality of different elementary reaction path information.(8) An information processing program to be executed by a computer, comprising: a display control step of generating a reaction path image representing a catalytic cycle using elementary reaction path information representing elementary reaction paths in which one or more products are produced from one or more reactants via transition states; and outputting the reaction path image to a display unit; wherein the display control step, in generating the reaction path image representing the catalytic cycle, connects, with a first line image corresponding to the transition state included in the elementary reaction path information, schematic images representing each of the reactants and the products included in the elementary reaction path information and including chemical species name information in which chemical species constituting each of the reactants and the products are represented by character strings consisting of molecular formulas and identification numbers of the chemical species; and connects, with a second line image, the schematic images of at least one of the reactants and the products that are common constituent chemical species among a plurality of different elementary reaction path information.

[0283] 10 Information processing system 15J Display control unit S Catalyst cycle

Claims

1. An information processing method executed by an information processing device, comprising: generating a reaction path image representing a catalytic cycle using elementary reaction path information representing elementary reaction paths in which one or more products are produced from one or more reactants via a transition state; outputting the reaction path image to a display unit; and generating the reaction path image representing the catalytic cycle by connecting, with a first line image corresponding to the transition state included in the elementary reaction path information, schematic images representing each of the reactants and the products included in the elementary reaction path information and including chemical species name information in which the chemical species constituting each of the reactants and the products are represented by character strings consisting of the molecular formulas and identification numbers of the chemical species; and connecting, with a second line image, the schematic images of at least one of the reactants and the products that are common constituent chemical species among a plurality of different elementary reaction path information.

2. The information processing method according to claim 1, wherein the reaction path image representing the catalytic cycle is generated such that the total number T of reaction steps represented by the first line image satisfies the condition T1≦T≦T2 (T1≦T2, and T1 and T2 are integers of 2 or greater).

3. The information processing method of claim 1, wherein the reaction path image is generated by connecting the schematic images representing each of the reactants and the products of each of the plurality of elementary reaction path information with the first line image in a display form corresponding to the magnitude of the reaction rate constant calculated based on the transition state included in the elementary reaction path information, and when the reaction rate constant of the elementary reaction path having one reactant is equal to or less than a first threshold value, the schematic images representing each of the reactants and the products represented by the elementary reaction path information representing the elementary reaction path are disconnected with the first line image, and when the reaction rate constant of the elementary reaction path having two or more reactants is equal to or less than a second threshold value, the schematic images representing each of the reactants and the products represented by the elementary reaction path information representing the elementary reaction path are disconnected with the first line image.

4. The information processing method according to claim 1, wherein the reaction path image is generated by connecting the schematic images of at least one of the reactants and the products that contain a catalytic element and have a common constituent chemical species between the different elementary reaction path information with the second line image.

5. The information processing method according to claim 4, wherein the reaction path image is generated by connecting, with the second line image, the schematic images of at least one of the reactants and the products that contain the designated catalytic element and have a common constituent chemical species between the different elementary reaction path information.

6. The information processing method according to claim 4, wherein one or more elements among a plurality of elements to be designated in advance are defined as the catalytic element, and are included in at least a portion of the chemical species constituting each of the reactants and the products represented by the plurality of elementary reaction path information; and the reaction path image is generated by connecting, with the second line image, the schematic images of at least one of the reactants and the products that contain the catalytic element and have a common constituting chemical species between the different elementary reaction path information.

7. An information processing system comprising: a display control unit that generates a reaction path image representing a catalytic cycle using elementary reaction path information representing elementary reaction paths in which one or more products are produced from one or more reactants via transition states, and outputs the reaction path image to a display unit, wherein the display control unit, in generating the reaction path image representing the catalytic cycle, connects, with a first line image corresponding to the transition state included in the elementary reaction path information, schematic images representing each of the reactants and products included in the elementary reaction path information and including chemical species name information in which the chemical species constituting each of the reactants and products are represented by character strings consisting of the molecular formulas and identification numbers of the chemical species, and connects, with a second line image, the schematic images of at least one of the reactants and products that constitute a common chemical species among a plurality of different elementary reaction path information.

8. An information processing program to be executed by a computer, comprising: a display control step of generating a reaction path image representing a catalytic cycle using elementary reaction path information representing elementary reaction paths in which one or more products are produced from one or more reactants via transition states; and outputting the reaction path image to a display unit, wherein the display control step, in generating the reaction path image representing the catalytic cycle, connects, with a first line image corresponding to the transition state included in the elementary reaction path information, schematic images representing each of the reactants and the products included in the elementary reaction path information and including chemical species name information in which the chemical species constituting each of the reactants and the products are represented by character strings consisting of the molecular formulas and identification numbers of the chemical species; and connects, with a second line image, the schematic images of at least one of the reactants and the products that are common constituent chemical species among a plurality of different elementary reaction path information.

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