Data management program, data management system, and data management method

Abstract

This data management program causes a computer to execute: a step for acquiring interest information for collecting one or more compounds; a step for accessing a prescribed information source and collecting compound information indicating one or more compounds corresponding to the interest information from the information source; a step for generating an interest ID which is an identifier for uniquely identifying the interest information; a step for generating, for each of the one or more compounds indicated by the collected compound information, a compound ID which is an identifier for uniquely identifying the compound; a step for generating a compound list by associating each of the one or more compound IDs with the interest ID; and a step for storing the compound list in a database.

Description

Data management program, data management system, and data management method

[0001] One aspect of the present disclosure relates to a data management program, a data management system, and a data management method.

[0002] Various information processing methods related to chemical compounds are known. For example, Patent Literature 1 describes a material property prediction device that efficiently generates effective compound features that reflect the knowledge of experts and accurately predicts the physical properties of unknown chemical compounds. This device predicts material properties using a case-specific material database that stores multiple case databases. Records contained in the case database associate structural information related to the structure of a material with material properties related to the properties of the material.

[0003] Japanese Patent Application Laid-Open No. 2021-39534

[0004] A mechanism for automatically generating lists of compounds corresponding to a topic of interest is desirable.

[0005] A data management program according to one aspect of the present disclosure causes a computer to execute the following steps: acquiring information of interest for collecting one or more compounds; accessing a predetermined information source and collecting, from the information source, compound information indicating one or more compounds corresponding to the information of interest; generating an information of interest ID that is an identifier for uniquely identifying the information of interest; generating a compound ID for each of the one or more compounds indicated in the collected compound information that is an identifier for uniquely identifying the compound; generating a compound list by associating each of the one or more compound IDs with the information of interest ID; and storing the compound list in a database.

[0006] A data management system according to one aspect of the present disclosure includes at least one processor, which acquires information of interest for collecting one or more compounds, accesses a predetermined information source, collects compound information indicating one or more compounds corresponding to the information of interest from the information source, generates an information of interest ID that is an identifier for uniquely identifying the information of interest, generates a compound ID for each of the one or more compounds indicated in the collected compound information that is an identifier for uniquely identifying the compound, associates each of the one or more compound IDs with the information of interest ID to generate a compound list, and stores the compound list in a database.

[0007] A data management method according to one aspect of the present disclosure is a data management method executed by a data management system having at least one processor, and includes the steps of acquiring information of interest for collecting one or more compounds, accessing a predetermined information source and collecting compound information indicating one or more compounds corresponding to the information of interest from the information source, generating an information of interest ID that is an identifier for uniquely identifying the information of interest, generating a compound ID for each of the one or more compounds indicated in the collected compound information that is an identifier for uniquely identifying the compound, associating each of the one or more compound IDs with the information of interest ID to generate a compound list, and storing the compound list in a database.

[0008] In this aspect, one or more compounds corresponding to information of interest are collected, the information of interest and each compound are associated with each other via an identifier, and a collection of compounds corresponding to the information of interest is generated and saved as a compound list. With this mechanism, simply by specifying an interest, a list of compounds corresponding to the interest can be automatically generated.

[0009] According to one aspect of the present disclosure, a list of compounds corresponding to a topic of interest can be automatically generated.

[0010] FIG. 1 is a diagram showing an example of a data management system; FIG. 2 is a diagram showing an example of a data structure; FIG. 3 is a diagram showing an example of the configuration of a compound ID; FIG. 4 is a flowchart showing an example of a process for generating data related to a compound; FIG. 5 is a diagram showing an example of a method for generating a compound ID; FIG. 6 is a flowchart showing an example of a process for searching for a compound; FIG. 7 is a diagram showing an example of a search result; FIG. 8 is a diagram showing an example of a search result;

[0011] Hereinafter, embodiments of the present disclosure will be described in detail with reference to the accompanying drawings. In the description of the drawings, the same or equivalent elements are designated by the same reference numerals, and redundant description will be omitted.

[0012] [System Configuration] The data management system according to the present disclosure is a computer system that manages information about compounds, such as organic compounds. In one example, the data management system has at least one of a data generation function that generates and stores data about compounds and a data search function that searches for compounds that meet search criteria. The data search function is also called filtering.

[0013] A data management system is composed of one or more computers. When multiple computers are used, these computers are connected via a communication network such as the Internet or an intranet to logically construct a single data management system.

[0014] The computer that constitutes the data management system generally comprises a processor, memory, and a communication interface as hardware devices. The processor is, for example, a CPU. The memory is composed of storage devices such as flash memory and a hard disk. Each function of the data management system is realized by the processor executing a program stored in the memory.

[0015] A data management program for causing a computer to function as a data management system includes program code for implementing each functional module of the data management system. This data management program may be provided in a state where it is non-temporarily recorded on a tangible recording medium such as a CD-ROM, a DVD-ROM, or a semiconductor memory. Alternatively, the data management program may be provided via a communications network as a data signal superimposed on a carrier wave. The provided data management program is recorded in memory, for example.

[0016] 1 is a diagram illustrating an example of a data management system 10. In this example, the data management system 10 is connected to an information source 20, a database 30, and one or more user terminals 40 via a communications network. The communications network may include at least one of the Internet and an intranet.

[0017] The information sources 20 are a collection of at least one computer system that is accessed by the functional modules of the data management system 10 to obtain information about compounds. In one example, the information sources 20 may be a collection of at least one of a public database, a website, and a search engine. For example, the information sources 20 may include databases such as Scifinder, PubChem, NIST Chemistry WebBook, CAS, etc., or may include search engines such as Google Patents.

[0018] The database 30 is a device that non-temporarily stores various data used by the data management system 10. The database 30 may be a component of the data management system 10, or may be provided in a computer system separate from the data management system 10. In either case, the database 30 is accessed by the functional modules of the data management system 10.

[0019] The user terminal 40 is a computer operated by a user of the data management system 10. A user is a person who intends to prepare or obtain information about compounds using the data management system 10. The user terminal 40 may be any of a variety of computers, such as a personal computer, a workstation, a tablet terminal, a smartphone, or a wearable terminal.

[0020] The data management system 10 includes a processor 101. In one example, the processor 101 functions as a collection unit 11, a generation unit 12, and a search unit 13. The collection unit 11 is a functional module that collects information about compounds from an information source 20. The generation unit 12 is a functional module that generates new data records related to the compounds based on the collected information and stores the data records in a database 30. The search unit 13 is a functional module that extracts, from the database 30, one or more data records related to one or more compounds that correspond to search conditions received from a user terminal 40, and provides the user terminal 40 with search results based on the extracted data records.

[0021] [Data Structure] (Relationship Between Data) The structure of various data used in the data management system 10 will be described with reference to Fig. 2. Fig. 2 is a diagram showing an example of the data structure. In one example, the database 30 stores interest data 31, compound data 32, and resource data 33.

[0022] The interest data 31 is electronic data indicating individual interests. An interest is a criterion used to collect and group one or more compounds. An interest can also be a category to which one or more grouped compounds belong. Alternatively, an interest can be a condition that the compounds to be collected must meet. An interest can be an item related to the characteristics or properties of a compound. For example, an interest can indicate a component such as an element or functional group, a physical property such as molecular weight or polarity, a person or organization that discovered or produced the compound, or various other items such as a year, country, academic society, paper, media, etc. In one example, each data record in the interest data 31 includes an interest ID and interest information as data items. The interest ID is an identifier that uniquely identifies an individual interest. The interest information is information that indicates the interest. The interest information can be expressed by one or more keywords (meta information), such as "epoxy resin, 2010-2012, Japan."

[0023] The compound data 32 is electronic data indicating a list of one or more compounds related to a subject of interest. In the present disclosure, this list is also referred to as a "compound list." The compound data 32 can also be said to be a collection of one or more compound lists. Each data record in the compound data 32 includes, as data items, a subject of interest ID, a compound ID, and a compound attribute. The compound ID is an identifier that uniquely identifies an individual compound. The compound attribute is information that indicates the characteristics or properties of a compound. In one compound list, one subject of interest ID corresponds to one or more combinations of compound IDs and compound attributes. Therefore, in one compound list, the compound IDs and their combinations have a 1-to-N relationship.

[0024] Compound attributes are expressed as a set of one or more subdata items. For example, compound attributes may include subdata items such as compound name, SMILES (Simplified Molecular Input Line Entry System), molecular weight, chemical formula, composition formula, InChI (International Chemical Identifier), InChIKey, polarity, refractive index, dipole moment, content, and exact mass. SMILES and InChI are both one-line character strings that represent the structure of a compound according to predetermined rules. InChIKey is a fixed-length character string obtained by hashing InChI. SMILES, InChI, and InChIKey are all methods of representing compounds.

[0025] The resource data 33 is electronic data indicating a list of one or more resources related to a subject of interest. In this disclosure, the list is also referred to as a "resource list." A resource refers to a source of information about a compound. Examples of resources include databases, literature, and websites. The resource data 33 can also be said to be a collection of one or more resource lists. Each data record in the resource data 33 includes, as data items, an interest ID, a resource ID, and a resource attribute. The resource ID is an identifier that uniquely identifies an individual resource. The resource attribute is information that indicates the characteristics or properties of the resource. In one resource list, one interest ID corresponds to one or more combinations of resource IDs and resource attributes. Therefore, in one resource list, the resource IDs and their combinations have a 1:N relationship.

[0026] A resource attribute is expressed as a set of one or more subdata items. For example, a resource attribute may include subdata items such as a resource name, a person name, an organization name, and access information. A person name may be the name of an author, discoverer, developer, or administrator. An organization name may be the name of an organization to which such a person belongs. Access information is information necessary for others to access a resource, and may be expressed, for example, by book information, paper information, a URL, etc.

[0027] The interest data 31 is associated with the compound data (compound list) 32 and the resource data (resource list) 33 by an interest ID. Since information about compounds is obtained from resources, individual compounds can be directly associated with resources. However, in the database 30, the compound ID and the resource ID are not directly associated, but are indirectly associated via the interest ID. In other words, the correspondence between compounds and resources is specified via the interest.

[0028] (Compound ID) SMILES, InChI, InChIKey, or a sequential number may be used as the compound ID. Alternatively, the compound ID may be expressed by a code system different from these well-known techniques.

[0029] In this code system, a compound ID includes a first property string indicating a first property of the compound using one or more alphanumeric characters, a component string indicating one or more components constituting the compound using one or more alphabetic characters, and a second property string indicating a second property of the compound using one or more alphabetic characters. Both the first property and the second property are numerical values ​​indicating the physical properties of the compound. Examples of properties expressed by the first property and the second property include molecular weight, polarity, refractive index, dipole moment, and content. The indicated physical property differs between the first property and the second property. The component string indicates, for each of one or more components of interest, whether the component is contained in the compound. Each of the one or more components indicated by the component string may be an element or a functional group.

[0030] Considering that there is a compound database that stores information on approximately 2 trillion compounds, by arranging 26 types of alphabetical characters in 9 digits without distinguishing between uppercase and lowercase, it is possible to obtain approximately 5 trillion (=26 ９) can be distinguished. By adding at least one digit to express one type of physical property to these nine digits, a compound ID can be prepared that has information on that physical property and can uniquely identify approximately 5 trillion compounds. Therefore, a compound ID is expressed as a string of 10 or more characters. The reason for limiting the number of characters in a compound ID to 30 or less is that the InChIKey, which has 27 characters, is taken into consideration. The upper limit of the number of characters in a compound ID may be 27, the same as InChIKey.

[0031] 3 is a diagram showing an example of the structure of a compound ID as a code system 190. In the code system 190, the number of characters in a compound ID is 15. The first digit is a first physical property character string, the second to eighth digits are a component character string, and the ninth to fifteenth digits are a second physical property character string.

[0032] The first physical property string indicates the molecular weight of the compound as the first physical property. Characters assigned to the first physical property string are 62 types of alphanumeric characters, 0-9, a-z, and A-Z. A first physical property string with a string length of 1 indicates the hundreds and thousands digits of the molecular weight. Therefore, the first physical property string can represent a molecular weight greater than 0 and less than or equal to 6200. Using the example of FIG. 3 as an example, if the first physical property string for a certain compound ID is "b," the molecular weight of the compound indicated by that compound ID is greater than 1300 and less than or equal to 1400. In one example, a molecular weight is associated with each alphanumeric character according to a set of alphanumeric characters sorted in ascending order.

[0033] The component string indicates, for each of seven components of interest (component 1 to component 7), whether or not the component is included in the compound. In one example, components 1 to 7 are nitrogen (N), fluorine (F), silicon (Si), phosphorus (P), sulfur (S), chlorine (Cl), and a carbonyl group (O=). The character assigned to each digit in the component string is an alphabetic character, and the alphabetic character is set in uppercase or lowercase. If a compound includes a certain component, an uppercase letter is set in the digit corresponding to that component. If a compound does not include that component, a lowercase letter is set in that digit. The setting of uppercase and lowercase letters may be reversed from this example.

[0034] The second property string indicates the polarity of the compound, which is expressed by the octanol / water partition coefficient (LogP), as the second property. The second property string ranges from 0 to 127 (=2 ７ ) is expressed in binary. The character assigned to each digit of the second physical property string is an alphabetic character, and the alphabetic character is set as an uppercase or lowercase letter. If the binary value of a certain digit is "1", an uppercase letter is set to that digit, and if the value is "0", a lowercase letter is set to that digit. For example, if LogP=7, the binary representation is "0000111", so lowercase letters are set to the 9th to 12th digits and uppercase letters are set to the 13th to 15th digits. The setting of uppercase and lowercase letters may be reversed from this example.

[0035] In this disclosure, the notation of compound IDs represented by the coding scheme 190 is referred to as "Analytical Compound Representation" or "ARKey."

[0036] The first physical property, components, and second physical property are examples of compound attributes. Therefore, a compound ID as expressed by the code system 190 not only serves as an identifier for uniquely identifying an individual compound, but also serves to indicate at least one compound attribute of the compound. In contrast, an InChIKey, which is a fixed-length character string, functions as an identifier but does not indicate a compound attribute. Although the number of characters of a compound ID indicating the first physical property, components, and second physical property is approximately the same as that of an InChIKey, even if it is longer, the compound ID has an advantage over an InChIKey in that it contains more information than an InChIKey.

[0037] [System Operation] An example of the operation of the data management system 10 will be described below as an example of a data management method.

[0038] (Data Generation Function) The data generation function of the data management system 10 will be described with reference to Fig. 4. Fig. 4 is a flowchart showing an example of processing for generating data related to compounds as a processing flow S1.

[0039] In step S11, the collection unit 11 acquires the subject of interest information based on an instruction from the user terminal 40. The user transmits the instruction from the user terminal 40 to prepare information on compounds corresponding to the subject of interest. The collection unit 11 may acquire the subject of interest information received from the user terminal 40 as is. Alternatively, the collection unit 11 may generate the subject of interest information based on collection conditions received from the user terminal 40. In one example, the collection unit 11 may acquire one or more keywords (meta information) as the subject of interest information.

[0040] In step S12, the collection unit 11 collects compound information and resource information corresponding to the information of interest from the information source 20. The compound information is information indicating one or more compounds and includes compound attributes of each of the one or more compounds. The resource information is information indicating one or more resources and includes resource attributes of each of the one or more resources. The information of interest can be considered to be search conditions for compound information and resource information. Therefore, the "compound information corresponding to the information of interest" can be considered to be compound information indicating one or more compounds that satisfy the search conditions, and the "resource information corresponding to the information of interest" can be considered to be resource information indicating one or more resources that satisfy the search conditions. The collection unit 11 accesses the information source 20 and collects compound information and resource information corresponding to the information of interest by techniques such as database search and web scraping. In the database search, the collection unit 11 may collect compound information or resource information by processing including set operations.

[0041] In step S13, the generation unit 12 generates a data record of the subject of interest data. The generation unit 12 generates a subject of interest ID for identifying the acquired subject of interest information. For example, the generation unit 12 may encode one or more keywords (meta information) constituting the subject of interest information using a method such as Base64, and set the character string obtained by this encoding as the subject of interest ID. Alternatively, the generation unit 12 may set a sequential number as the subject of interest ID. The generation unit 12 generates a new data record by associating the subject of interest information with the subject of interest ID.

[0042] In step S14, the generating unit 12 generates a compound list. The generating unit 12 refers to the compound information to identify one or more compounds, and sets a compound ID and compound attributes for each of the one or more compounds.

[0043] The generation unit 12 may set data items described in the compound information as compound attributes. Alternatively, the generation unit 12 may generate compound attributes by performing calculations or conversions based on character strings or numerical values ​​described in the compound information. For example, the generation unit 12 may generate SMILES by Named Entity Recognition (NER). For NER, the generation unit 12 may use a library such as opsin or ChemDataExtractor, or a machine learning model such as a fine-tuned GPT model. As another example, the generation unit 12 may generate accurate masses or compositional formulas using a cheminformatics toolkit such as Rdkit or Openbabel.

[0044] The generation unit 12 may set SMILES, InChI, InChIKey, or a sequential number as the compound ID. Alternatively, the generation unit 12 may set a compound ID represented by the above-mentioned ARKey. In one example, the generation unit 12 generates a compound ID using an ARKey based on an InChIKey identified or generated from the compound information. The generation procedure will be described with reference to FIG. 5. FIG. 5 is a diagram showing an example of a method for generating a compound ID based on an InChIKey. The example in FIG. 5 is based on the following assumptions: The compound ID conforms to the code system 190 shown in FIG. 3. The first physical property is molecular weight. The component string indicates N, F, Si, P, S, Cl, and O= as the first to seventh components. The second physical property is polarity represented by LogP.

[0045] Compound 200 shown in FIG. 5 is 3-phenyl-1-benzothiophene-2-carboxylic acid. The InChIKey 210 of compound 200 is "XEYPANZFAQJADI-UHFFFAOYSA-N". InChIKey 210 includes a first block 211 represented by the 1st to 14th digits, a second block 212 represented by the 16th to 25th digits, and an end block 213 represented by the 27th digit character. The first block 211 indicates the structure of compound 200 and functions as an identifier. The second block 212 indicates information on isotopes, optical isomers, etc. The end block 213 indicates charge information.

[0046] The generation unit 12 extracts a first block 211 from the InChIKey 210. Next, the generation unit 12 changes the order of the character strings in the first block 211. In the example of FIG. 5 , the generation unit 12 reverses the order of the character strings in the first block 211. That is, the generation unit 12 moves the first digit of the first block 211 to the fourteenth digit, the second digit to the thirteenth digit, the third digit to the twelfth digit, ... the thirteenth digit to the second digit, and the fourteenth digit to the first digit. The generation unit 12 may change the order of the character strings in the first block 211 by other methods. Next, the generation unit 12 uses the character string 220 obtained by the change to generate a compound ID 230 indicating information about the molecular weight, components, and polarity.

[0047] The generation unit 12 adds one digit before the converted character string 220 as a first physical property character string 231. Then, the generation unit 12 identifies the molecular weight of the compound 200 by referring to the acquired compound information, and sets an alphanumeric character indicating this molecular weight as the first physical property character string 231. In one example, the generation unit 12 identifies one alphanumeric character corresponding to the molecular weight according to a set of alphanumeric characters sorted in ascending order, and sets the identified alphanumeric character as the first physical property character string 231. In the example of FIG. 5 , the generation unit 12 sets "2" as the first physical property character string 231 in response to the molecular weight being greater than 200 and less than or equal to 300.

[0048] The generation unit 12 embeds information about seven types of components, N, F, Si, P, S, Cl, and O=, in this order in the first to seventh digits of the converted character string 220, to set the component character string 232. The generation unit 12 references the acquired compound information and identifies that the compound 200 contains sulfur and a carbonyl group. The generation unit 12 then sets the fifth digit corresponding to sulfur and the seventh digit corresponding to the carbonyl group to uppercase letters, and sets the first to fourth and sixth digits to lowercase letters. Through this series of processes, the first to seventh digits of the converted character string 220 are converted from "IDAJQAF" to "idajQaF." These converted seven digits become the component character string 232 located in the second to eighth digits of the compound ID 230.

[0049] The generation unit 12 embeds information about polarity (LogP) in the 8th to 14th digits of the converted character string 220 to set the second physical property character string 233. The generation unit 12 identifies the polarity (LogP) of the compound 200 by referring to the acquired compound information and sets the 8th to 14th digits to indicate this polarity. In the example of FIG. 5 , in response to the LogP being 27 (=4.27 / 20×128), the generation unit 12 sets the 10th, 11th, 13th, and 14th digits to uppercase letters and the 8th, 9th, and 12th digits to lowercase letters to indicate the binary notation "0011011." In the example of FIG. 5 , the true value of LogP is 4.27. For normalization and effective use of the seven digits, this true value is divided by 20 and multiplied by 128. Through this series of processes, the 8th to 14th digits of the converted character string 220 are converted from "ZNAPYEX" to "znAPyEX." The converted seven digits become the second physical property character string 233 located at the 9th to 15th digits of the compound ID 230 .

[0050] In the example of FIG. 5, the generating unit 12 finally generates the compound ID 230 of the compound 200 as "2idajQaFznAPyEX."

[0051] The generation unit 12 generates one or more combinations of compound IDs and compound attributes. The generation unit 12 associates the combinations with the subject-of-interest IDs to generate a compound list. The compound list indicates information about one or more compounds corresponding to the acquired subject-of-interest information.

[0052] In step S15, the generation unit 12 generates a resource list. The generation unit 12 identifies one or more resources by referring to the resource information, and sets a resource ID and a resource attribute for each of the one or more resources. The generation unit 12 may set a sequential number as the resource ID. The generation unit 12 generates one or more combinations of resource IDs and resource attributes. The generation unit 12 associates the combinations with interest IDs to generate a resource list. This resource list indicates information about one or more resources corresponding to the acquired interest information.

[0053] In step S16, the generation unit 12 stores the generated data records and lists in the database 30. The generation unit 12 stores a set of data records of interest data, a compound list, and a resource list in the database 30. These data records and lists are associated with each other by interest IDs. Through this process, information about compounds related to the acquired interests is stored in the database 30, making it possible to search for the compounds later.

[0054] In one example, the data management system 10 executes the process flow S1 for each of a plurality of subjects of interest, and as a result, data on compounds for various subjects of interest is accumulated in the database 30.

[0055] (Data Search Function) The data search function of the data management system 10 will be described with reference to Fig. 6. Fig. 6 is a flowchart showing an example of processing for searching for compounds as processing flow S2. The data management system 10 executes processing flow S2 in response to receiving search conditions from a certain user terminal 40. This user terminal 40 may be different from or the same as the user terminal 40 that executes processing flow S1, i.e., that instructs the data generation function.

[0056] In step S21, the search unit 13 receives search conditions from the user terminal 40. The user transmits the search conditions from the user terminal 40 to obtain information on compounds corresponding to a subject of interest. The search conditions may be defined by at least one of a subject of interest, a compound attribute, and a resource attribute.

[0057] In step S22, the search unit 13 extracts data related to compounds corresponding to the search criteria from the database 30. The extracted data may be at least one set of interest data 31, compound data (compound list) 32, and resource data (resource list) 33. When the compound ID is specified by an ARKey, the search unit 13 may extract data by performing a search including a comparison between the search criteria and the compound ID.

[0058] In step S23, the search unit 13 generates search results based on the extracted data and transmits the search results to the user terminal 40. In one example, the search unit 13 generates and transmits search results that represent the extracted data in the form of a table, a graph structure, a distribution chart, a scatter diagram, a map, or the like. The user terminal 40 receives and processes the search results. For example, the user terminal 40 may display the search results on a monitor or store the search results in a predetermined storage device.

[0059] 7 shows an example of a search result. In this example, the search unit 13 generates a search result 300 that visualizes, in a graph structure, one or more compounds 302 and one or more resources 303 corresponding to a topic of interest 301 specified as a search condition. In the search result 300, the topic of interest 301 and each compound 302 are connected by a line, and the topic of interest 301 and each resource 303 are also connected by a line. The compounds 302 and the resources 303 are not directly connected. In other words, the search unit 13 does not directly represent the relationship between the compounds 302 and the resources 303, but represents it as a connection via the topic of interest 301.

[0060] FIG. 8 shows another example of a search result. In this example, the search unit 13 generates a search result 310 that visualizes a plurality of compounds corresponding to the interest specified as a search condition as a distribution along two axes: a component of interest and molecular weight. In the map showing this distribution, the horizontal axis represents molecular weight, and the vertical axis represents the number of compounds for each component of interest. The component of interest is, for example, an element or functional group. Each row of the map represents the distribution by molecular weight for one or more compounds containing the component of interest. The search unit 13 represents this distribution using one or more blocks that have been subjected to gradation processing. The search unit 13 sets the darkness of each block according to the number of compounds. In the example of FIG. 8, the color of a block becomes darker as the number of corresponding compounds increases.

[0061] FIG. 9 shows yet another example of a search result. In this example, the search unit 13 generates a search result 320 that visualizes a plurality of compounds corresponding to the subject of interest specified as a search condition as a distribution along two axes: a component of interest and LogP. In the map showing this distribution, the horizontal axis represents LogP, and the vertical axis represents the number of compounds for each component of interest. Each row of the map represents the distribution for each LogP for one or more compounds containing the component of interest. The search unit 13 expresses this distribution using one or more blocks that have been subjected to gradation processing. The search unit 13 sets the darkness of each block according to the number of compounds. In the example of FIG. 9, the color of a block becomes darker as the number of corresponding compounds increases.

[0062] [Modifications] The technology according to the present disclosure has been described in detail above based on various examples. However, the present disclosure is not limited to the above examples. The technology according to the present disclosure can be modified in various ways without departing from the spirit of the present disclosure.

[0063] In step S16 of the processing flow S1, the generation unit 12 may display at least one of a compound list and a resource list on a monitor. For example, the generation unit 12 may display one or more compounds and one or more resources corresponding to a subject of interest in a graph structure such as search result 300. Alternatively, the generation unit 12 may display a distribution of one or more compounds indicated by the compound list along two axes, that is, a component of interest and a physical property, as in search results 310 and 320. The data management system 10 may display at least one of a compound list and a resource list on a monitor in both the data generation function and the data search function.

[0064] In the above example, the data management system 10 manages interest data 31, compound data (compound list) 32, and resource data (resource list) 33, but the data management system does not have to manage at least one of the interest data and resource data.

[0065] The data management system 10 described above corresponds to a server in a client-server system, but the data management system may be implemented in a computer corresponding to a user terminal, or may be implemented in a stand-alone computer.

[0066] The processing steps of the method executed by at least one processor are not limited to the above examples. For example, some of the above steps may be omitted, or the steps may be executed in a different order. Furthermore, any two or more of the above steps may be combined, or some of the steps may be modified or deleted. Alternatively, other steps may be executed in addition to the above steps.

[0067] In the present disclosure, when comparing the magnitude of two numerical values, either of the two criteria "greater than or equal to" and "greater than" may be used, or either of the two criteria "less than or equal to" and "less than" may be used.

[0068] In this disclosure, the expression "at least one processor executes a first process, executes a second process, ... executes an nth process" or a corresponding expression indicates a concept including cases where the entity executing the n processes from the first process to the nth process, i.e., the processor, changes midway through. In other words, this expression indicates a concept including both a case where all n processes are executed by the same processor and a case where the processor changes among the n processes according to an arbitrary policy.

[0069] [Supplementary Notes] As can be seen from the various examples above, the present disclosure includes the following aspects: (Supplementary Note 1) A data management program that causes a computer to execute the following steps: acquiring information of interest for collecting one or more compounds; accessing a predetermined information source and collecting, from the information source, compound information indicating the one or more compounds corresponding to the information of interest; generating an item of interest ID that is an identifier for uniquely identifying the information of interest; generating, for each of the one or more compounds indicated in the collected compound information, an identifier for uniquely identifying the compound; associating each of the one or more compound IDs with the item of interest ID to generate a compound list; and storing the compound list in a database. (Supplementary Note 2) The data management program according to Supplementary Note 1, that causes the computer to further execute the following steps: associating the information of interest with the item of interest ID to generate a data record of item of interest data; and storing the data record in the database in addition to the compound list. (Supplementary Note 3) The data management program according to Supplementary Note 1 or 2, wherein the step of generating the subject of interest ID includes a step of setting a character string obtained by encoding one or more keywords constituting the subject of interest information as the subject of interest ID. (Supplementary Note 4) The data management program according to any one of Supplementary Notes 1 to 3, wherein the step of generating the compound ID includes a step of generating, for each of the one or more compounds, a fixed-length character string having a length of 10 to 30 characters, the character string including: a first physical property character string indicating a first physical property of the compound with one or more alphanumeric characters; a component character string indicating one or more components constituting the compound with one or more alphabetic characters; and a second physical property character string indicating a second physical property of the compound with one or more alphabetic characters. (Supplementary Note 5) The data management program according to Supplementary Note 4, wherein the first physical property is a molecular weight, the string length of the first physical property string is 1, and the step of generating the fixed-length string as the compound ID includes a step of indicating, in the first physical property string, the hundreds and thousands digits of the molecular weight by numbers, uppercase English letters, or lowercase English letters.(Supplementary Note 6) The data management program according to Supplementary Note 4 or 5, wherein the step of generating the fixed-length character string as the compound ID includes the step of representing each of the one or more alphabetic characters of the component character string by one of an uppercase letter and a lowercase letter if the component corresponding to the alphabetic character is contained in the compound, and by the other of the uppercase letter and the lowercase letter if the component corresponding to the alphabetic character is not contained in the compound. (Supplementary Note 7) The data management program according to any one of Supplementary Notes 4 to 6, wherein the second physical property is polarity, the second physical property character string indicates a value of the polarity expressed by a binary number, and the step of generating the fixed-length character string as the compound ID includes the step of representing each of the one or more alphabetic characters of the second physical property character string by one of an uppercase letter and a lowercase letter if the value corresponding to the alphabetic character is 1, and by the other of the uppercase letter and the lowercase letter if the value corresponding to the alphabetic character is 0. (Supplementary Note 8) The data management program according to any one of Supplements 4 to 7, wherein the step of generating the fixed-length character string as the compound ID includes the step of generating, as the component character string and the second physical property character string, character strings obtained by changing the sequence of 14 characters constituting a first block of the InChIKey of the compound. (Supplementary Note 9) The data management program according to Supplementary Note 8, wherein the change in the sequence of 14 characters is a reversal of the sequence of the 14 characters. (Supplementary Note 10) The data management program according to any one of Supplements 1 to 9, further causing the computer to execute the steps of: setting, for each of the one or more compounds indicated in the collected compound information, compound attributes including an accurate mass and a composition formula of the compound; associating, for each of the one or more compounds indicated in the collected compound information, the compound attributes with the compound ID; and generating the compound list further including one or more compound attributes each associated with the compound ID. (Supplementary Note 11) The data management program according to any one of Supplementary Notes 1 to 10, further causing the computer to execute a step of displaying the compound list on a monitor.(Supplementary Note 12) The data management program according to any one of Supplements 1 to 11, further causing the computer to execute the steps of: collecting, from the information source, resource information indicating one or more resources corresponding to the interest information, generating, for each of the one or more resources indicated in the collected resource information, a resource ID that is an identifier for uniquely identifying the resource, generating a resource list by associating each of the one or more resource IDs with the interest ID, and storing the resource list in a database in addition to the compound list. (Supplementary Note 13) The data management program according to Supplementary Note 12, further causing the computer to execute the steps of: setting, for each of the one or more resources indicated in the collected resource information, a resource attribute including at least one of a person's name and an organization name described in the resource, associating, for each of the one or more resources indicated in the collected resource information, the resource attribute with the resource ID, and generating the resource list further including one or more resource attributes each associated with the resource ID. (Supplementary Note 14) The data management program according to Supplementary Note 12 or 13, further causing the computer to execute a step of displaying on a monitor the relationship between the one or more compounds indicated by the compound list and the one or more resources indicated by the resource list in the form of a graph structure in which the one or more compounds are not connected to the one or more resources, but the one or more compounds are connected to the information of interests, and the one or more resources are connected to the information of interests.(Supplementary Note 15) A data management system comprising at least one processor, wherein the at least one processor: acquires information of interest for collecting one or more compounds; accesses a predetermined information source to collect compound information indicating the one or more compounds corresponding to the information of interest from the information source; generates an information of interest ID that is an identifier for uniquely identifying the information of interest; generates a compound ID for each of the one or more compounds indicated in the collected compound information that is an identifier for uniquely identifying the compound; generates a compound list by associating each of the one or more compound IDs with the information of interest ID; and stores the compound list in a database. (Supplementary Note 16) A data management method executed by a data management system having at least one processor, comprising: a step of acquiring information of interest for collecting one or more compounds; a step of accessing a predetermined information source and collecting compound information indicating the one or more compounds corresponding to the information of interest from the information source; a step of generating an information of interest ID that is an identifier for uniquely identifying the information of interest; a step of generating a compound ID that is an identifier for uniquely identifying each of the one or more compounds indicated in the collected compound information; a step of generating a compound list by associating each of the one or more compound IDs with the information of interest ID; and a step of storing the compound list in a database.

[0070] According to Supplements 1, 15, and 16, one or more compounds corresponding to information of interest are collected, the information of interest and each compound are associated with each other via an identifier, and a collection of compounds corresponding to the information of interest is generated and saved as a compound list. With this mechanism, simply by specifying an interest, a list of compounds corresponding to the interest can be automatically generated. In addition, the list of compounds corresponding to the interest can be searched later.

[0071] According to Supplementary Note 2, the acquired interest information is also stored in the database, making it possible to search the database for the relationship between the interest information and the compound ID.

[0072] According to Supplementary Note 3, the interest ID is set from the interest information by encoding, so that the interest ID can be easily generated and managed.

[0073] According to Supplementary Note 4, a compound ID that uniquely identifies a compound indicates two types of physical properties and one or more components. Therefore, when searching for a compound based on these three elements, it is sufficient to refer to this compound ID. In other words, a compound ID can serve not only as an identifier for uniquely identifying a vast variety of compounds, but also as information to be compared with search criteria. Because the first physical property, one or more components, and the second physical property are expressed using letters or numbers, a compound ID that fulfills these two roles can be limited to a string of 10 to 30 characters in length. Furthermore, because the compound ID is expressed using a fixed-length character string rather than a variable-length character string, it is easy to process the compound ID on a computer. These mechanisms for compound IDs enable efficient information processing related to compounds by reducing the amount of data for a vast variety of compounds. For example, the execution efficiency of a process for searching for compounds from a database can be improved.

[0074] According to Supplementary Note 5, since the molecular weight, which is the first physical property, is expressed by one digit, it is possible to embed sufficient information about the molecular weight in the compound ID while limiting the number of characters in the first physical property string.

[0075] According to Supplementary Note 6, whether or not a compound contains a component corresponding to each letter in the component string is indicated by distinguishing between uppercase and lowercase letters, rather than by the letter itself or other characters. Therefore, the component string serves two functions: as part of the identifier and as information indicating the presence or absence of the component. By adopting such a component string, the number of characters in the component string can be reduced. This can save space required to store compound IDs in a database and improve the efficiency of computer processing of compound IDs.

[0076] According to Supplementary Note 7, the second physical property string indicates a polarity value expressed by a binary number. The value of each digit of the binary number, i.e., 0 or 1, is expressed by distinguishing between uppercase and lowercase letters in each alphabetic character of the second physical property string. The second physical property string serves two functions: as part of an identifier and as information indicating the value of the second physical property. By employing such a second physical property string, the number of characters in the second physical property string can be reduced. This makes it possible to save the space required to store compound IDs in a database and improve the efficiency of computer processing of compound IDs.

[0077] According to Supplementary Note 8, by using the first block of InChIKey, which functions as an identifier, a compound ID as an identifier for a compound can be easily prepared. In addition, by changing the order of characters in the first block, a compound ID that is difficult to immediately guess from the InChIKey can be prepared.

[0078] According to Supplementary Note 9, the component string and the second physical property string can be obtained by inverting the first block of the InChIKey, so that a compound ID that functions as an identifier for a compound can be prepared easily and more reliably.

[0079] According to Supplementary Note 10, compound attributes, including accurate mass and compositional formula, which are important from the viewpoint of compound analysis, are stored in the database as part of a compound list. This mechanism allows a list showing details of compounds corresponding to a subject of interest to be automatically generated. In addition, it also makes it possible to search for details of compounds corresponding to a subject of interest later.

[0080] According to Supplementary Note 11, a compound list is displayed on the monitor, so that information on compounds corresponding to a subject of interest can be presented to the user.

[0081] According to Supplementary Note 12, one or more resources corresponding to the interest information are further collected, the interest information and each resource are associated with each other via an identifier, and a collection of resources corresponding to the interest information is generated and saved as a resource list. With this mechanism, simply by specifying an interest, a list of resources corresponding to the interest can be automatically generated. In addition, the list of resources corresponding to the interest can be searched later.

[0082] According to Appendix 13, resource attributes, including people's and organizations' names that are convenient for referencing resources, are stored in the database as part of the resource list. This mechanism allows for the automatic generation of a list showing details of resources corresponding to a subject of interest. In addition, it also allows for the details of resources corresponding to a subject of interest to be searched for later.

[0083] According to Supplementary Note 14, the relationship between compounds and resources is expressed not by a direct connection but by a connection via interests. By adopting such a graph structure, the relationship can be presented to the user in a visually easy-to-understand manner.

[0084] 10...data management system, 11...collection unit, 12...generation unit, 13...search unit, 20...information source, 30...database, 31...interest data, 32...compound data, 33...resource data, 40...user terminal, 230...compound ID, 231...first physical property string, 232...component string, 233...second physical property string.

Claims

1. A data management program that causes a computer to execute the steps of: acquiring information of interest for collecting one or more compounds; accessing a specified information source and collecting compound information indicating the one or more compounds corresponding to the information of interest from the information source; generating an interest ID that is an identifier for uniquely identifying the information of interest; generating a compound ID that is an identifier for uniquely identifying each of the one or more compounds indicated in the collected compound information; generating a compound list by associating each of the one or more compound IDs with the interest ID; and storing the compound list in a database.

2. The data management program of claim 1, further causing the computer to execute the steps of: associating the interest information with the interest ID to generate a data record of interest data; and storing the data record in the database in addition to the compound list.

3. A data management program according to claim 1 or 2, wherein the step of generating the interest ID includes a step of setting a character string obtained by encoding one or more keywords constituting the interest information as the interest ID.

4. A data management program as described in claim 1 or 2, wherein the step of generating the compound ID includes a step of generating, for each of the one or more compounds, a fixed-length character string having a length of 10 to 30 characters, the fixed-length character string including: a first physical property string indicating a first physical property of the compound using one or more alphanumeric characters; a component string indicating one or more components constituting the compound using one or more alphabetic characters; and a second physical property string indicating a second physical property of the compound using one or more alphabetic characters.

5. The data management program of claim 4, wherein the first physical property is a molecular weight, the first physical property string has a string length of 1, and the step of generating the fixed-length string as the compound ID includes a step of indicating in the first physical property string the hundreds and thousands digits of the molecular weight by numbers, uppercase English letters, or lowercase English letters.

6. The data management program of claim 4, wherein the step of generating the fixed-length string as the compound ID includes a step of representing each of the one or more alphabetical characters of the component string by one of uppercase and lowercase if the component corresponding to the alphabetical character is included in the compound, and by the other of the uppercase and lowercase characters otherwise.

7. A data management program as described in claim 4, wherein the second physical property is polarity, the second physical property string indicates a value of the polarity expressed by a binary number, and the step of generating the fixed-length string as the compound ID includes a step of representing each of the one or more alphabetic characters of the second physical property string by one of an uppercase letter and a lowercase letter if the value corresponding to the alphabetic character is 1, and by the other of the uppercase letter and the lowercase letter if the value corresponding to the alphabetic character is 0.

8. The data management program according to claim 4, wherein the step of generating the fixed-length character string as the compound ID includes a step of generating character strings obtained by changing the arrangement of 14 characters constituting the first block of the InChIKey of the compound as the component character string and the second physical property character string.

9. The data management program according to claim 8, wherein the change in the sequence of the 14 characters is a reversal of the sequence of the 14 characters.

10. The data management program of claim 1 or 2, further causing the computer to execute the steps of: setting compound attributes including an accurate mass and a composition formula for each of the one or more compounds indicated in the collected compound information; associating the compound attributes with the compound ID for each of the one or more compounds indicated in the collected compound information; and generating the compound list further including one or more compound attributes each associated with the compound ID.

11. The data management program according to claim 1 or 2, further causing the computer to execute a step of displaying the compound list on a monitor.

12. The data management program of claim 1 or 2, further causing the computer to execute the steps of: collecting resource information indicating one or more resources corresponding to the interest information from the information source; generating a resource ID for each of the one or more resources indicated in the collected resource information, the resource ID being an identifier for uniquely identifying the resource; generating a resource list by associating each of the one or more resource IDs with the interest ID; and storing the resource list in a database in addition to the compound list.

13. The data management program of claim 12, further causing the computer to execute the steps of: setting a resource attribute for each of the one or more resources indicated in the collected resource information, the resource attribute including at least one of a person's name and an organization name listed in the resource; associating the resource attribute with the resource ID for each of the one or more resources indicated in the collected resource information; and generating the resource list, each of which further includes one or more resource attributes associated with the resource ID.

14. The data management program of claim 12, further causing the computer to execute a step of displaying on a monitor the relationship between the one or more compounds indicated by the compound list and the one or more resources indicated by the resource list in the form of a graph structure in which the one or more compounds are not connected to the one or more resources, the one or more compounds are connected to the information of interest, and the one or more resources are connected to the information of interest.

15. A data management system comprising at least one processor, the at least one processor obtaining information of interest for collecting one or more compounds, accessing a predetermined information source to collect compound information indicating the one or more compounds corresponding to the information of interest from the information source, generating an interest ID that is an identifier for uniquely identifying the information of interest, generating a compound ID that is an identifier for uniquely identifying each of the one or more compounds indicated in the collected compound information, generating a compound list by associating each of the one or more compound IDs with the interest ID, and storing the compound list in a database.

16. A data management method executed by a data management system having at least one processor, comprising: a step of acquiring information of interest for collecting one or more compounds; a step of accessing a predetermined information source and collecting compound information indicating the one or more compounds corresponding to the information of interest from the information source; a step of generating an interest ID that is an identifier for uniquely identifying the information of interest; a step of generating a compound ID that is an identifier for uniquely identifying each of the one or more compounds indicated in the collected compound information; a step of generating a compound list by associating each of the one or more compound IDs with the interest ID; and a step of storing the compound list in a database.

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