CN115295093A - Data interaction system and method for aggregate material function information - Google Patents
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Abstract
The invention provides a data interaction system and a data interaction method for aggregate material functional information. The system comprises a core database, a data processing module and a data processing module, wherein the core database is used for temporarily storing material items newly input into the system, storing different aggregation states of molecules and optical physical properties of the aggregation states; the database query system can perform retrieval according to different aggregation states of materials in application, is used for performing retrieval in a core database according to field values or chemical structures of molecules, returns search fields and values to the back end of the database, returns all related information after back-end processing and generates a search report page; a data updating system for entering new material entries in the core database; and the machine learning API system is used for outputting the items meeting the search conditions. The invention can attribute the material to different aggregation states of the material, and can overcome the defect that the traditional material and molecular database can not store, classify, index and inquire data aiming at different states of the material.
Description
Technical Field
The invention belongs to the field of aggregate materials, and particularly relates to a data interaction system and method for aggregate material function information.
Background
Compared with the traditional organic micromolecule functional material, the aggregate material has larger differences in the aspects of research logic, design thought and concerned properties. The property screening of the traditional organic small molecule functional material is carried out around the chemical structure of the molecule and the physical environment; however, for aggregate materials, the influence of the chemical structure of the molecules and the organization and packing form of the molecules on the properties of macroscopic materials, especially the photophysical properties, is also important. (Z.ZHao, H.Zhang, J.W.Y.Lam, B.Z.Tang, angew.chem.int.Ed.2020,59, 9888.) this creates a considerable bottleneck to the use of existing molecular databases focusing entirely on chemical structure in the study of aggregate materials.
For example, the spectral information recorded by the existing large-scale molecular structure and literature database Scifinder (https:// scifider. Cas. Org/scifider) is mostly measured in a state where the molecules are monodisperse in a solution, and the spectral information in the state of nano-aggregates, amorphous powder and crystals cannot be directly obtained from the database.
For another example, existing relatively comprehensive spectrum database PhotochemCAD (https:// www. PhotochemCAD. Com/database) only includes absorption and fluorescence spectra of various commonly used fluorescent dye molecules in a solution state, and cannot provide reliable reference for research of aggregate materials.
The existing large-scale condensed state material database Materials Project (https:// material Project. Org/about # db-stats) records the electronic structure and physicochemical information of partial Materials in a partially condensed state, but focuses on inorganic cell Materials and metal Materials. The information recording on the aggregate material and the organic micromolecule functional material is very incomplete, the physicochemical properties of the aggregate material and the organic micromolecule functional material under various states are not recorded, the spectrum information is not recorded, and the research on the aggregate material taking the aggregation-induced emission material as the traction is not greatly facilitated.
The fundamental reason for the above phenomena is that the change of the macro physical and chemical properties of the organic small molecule functional material in different states and different accumulation modes in the traditional material science field is not focused enough, the research is not deep enough, the data accumulation is limited, and the properties of the organic functional material are used to be directly attributed to the chemical structure. The habitual thought of designing the database counteracts data collection in related fields, so that data accumulation in the field cannot obtain a real breakthrough.
Disclosure of Invention
The invention aims to design a novel storage and retrieval mode of related information of organic small-molecule functional materials focusing on research and exploration of aggregate materials. The core idea of this model is to not directly attribute the macroscopic physicochemical properties of the material to the molecular structure of the material, but to the different aggregation states of the material, such as: the method comprises the steps of collecting, classifying, indexing and inquiring properties of a monodisperse solution, nano aggregates, amorphous powder and common crystal forms according to the properties of each aggregation state, and establishing a set of complete data interaction system of aggregate materials, so that the defect that data cannot be stored, classified, indexed and inquired according to different states of the materials in a traditional material and molecule database is overcome.
In order to achieve the object of the present invention, the present invention provides a data interaction system for aggregate material functional information, comprising:
the core database is used for temporarily storing material items of a new input system, different aggregation states of storage molecules and photo-physical properties in each aggregation state;
the database query system can perform retrieval according to different aggregation states of materials in application, is used for performing retrieval in a core database according to field values or chemical structures of molecules, returns search fields and values to the back end of the database, returns all related information after back-end processing and generates a search report page;
a data updating system for entering new material entries in the core database;
and the machine learning API system is used for outputting the items meeting the search conditions.
Further, the core database is a relational database.
Further, the stored list in the core database includes general information of the material, characteristic classification information of the material, fluorescence or phosphorescence mechanism classification information of the material, special function information of the material, and a temporary list for temporarily storing a newly entered material strip.
Further, in the general information list of the material, at least one or more of the following fields are included: database entry numbers, compound names or abbreviations, aggregate material numbers, structural information of the compounds, names of first authors of original compound documents, names of correspondents authors of original compound documents, years of release of original compound documents, colors of newly prepared compound powders, patent numbers of the compounds, literature indexes and DOI numbers reporting scientifically relevant properties of the aggregates of the compounds for the first time, molecular masses of small-molecule compounds, absorption peak wavelengths and spectra in specific solutions, fluorescence or phosphorescence emission peak wavelengths in specific solutions, fluorescence or phosphorescence emission wavelengths in newly prepared powder states, fluorescence or phosphorescence emission wavelengths in stable crystal form states, fluorescence or phosphorescence emission quantum efficiencies in specific solutions, fluorescence or phosphorescence emission quantum efficiencies in newly prepared powder states, fluorescence or phosphorescence emission quantum efficiencies in stable crystal form states,fluorescence or phosphorescence emission lifetime in a specific solution, fluorescence or phosphorescence emission lifetime in a new powdered state, fluorescence or phosphorescence emission lifetime in a stable crystalline state, molar extinction coefficient in a specific solution, absorbance in a new powdered state, absorbance in a stable crystalline state, a classification of characteristics of a compound and this item is linked to a list of information on classification of characteristics of a material, a classification of fluorescence or phosphorescence mechanism of a compound and this item is linked to a list of information on classification of fluorescence or phosphorescence mechanism of a material, photostability of a compound, thermostability of a compound, solubility of a compound in solvents of different systems, keywords on reported directions of application of a compound, experimental pK of a compound a Values and other information about the properties of the compound that are relevant but not listed in the above fields; the temporary list includes all fields in the general information list of the material and also includes the uploader field.
Further, the aggregation state includes a solution state, an aggregate, a freshly prepared powder, and a stable crystalline state.
Further, the database query system has three query modes of basic retrieval, advanced retrieval and chemical structure retrieval, wherein the basic retrieval is used for searching data items of a specific single field value in a core database, returning the search field and the value to the back end of the database, and returning all related information after back-end processing to generate a search report page; advanced retrieval is used for searching a core database by using a plurality of field values at the same time, returning the search fields and the values to the rear end of the database, returning the intersection of search results of all single field values after rear-end processing, and generating a search report page; and the chemical structure retrieval is used for generating an identifier of the chemical structure according to the chemical structure input in the search interface, returning the identifier to the back end, comparing the identifier with the identifiers of the materials recorded in the database through the back end, returning all database entries of the chemical structure corresponding to the inquired identifier in the substructure, and generating a search report page.
The invention also provides a data interaction method of the aggregate material functional information, which comprises the following steps:
the core database stores the material items of the new input system, different aggregation states of the storage molecules and the photophysical properties of the storage molecules in each aggregation state;
the method comprises the steps of searching in a database query system according to different aggregation states of materials in application, searching in a core database according to field values or chemical structures of molecules, returning search fields and values to the back end of the database, returning all related information after back-end processing, and generating a search report page, wherein the searching comprises three searching methods, namely basic searching, advanced searching and chemical structure searching;
and entering a required new material item in the core database by using the data updating system.
Further, the step of base retrieving comprises:
the user determines the content needing to be searched, wherein the content comprises the aggregation state of the molecules;
a user logs in a basic retrieval tag page of a web interface, inputs corresponding information in a corresponding search box and submits the corresponding information to a system;
the system returns the query key value of the user to the back end by a GET request;
the back end takes the key value in the GET request as a filter to screen out the items meeting the requirements in the database and outputs the respective information to the front end to generate a search report;
the user can refer to the basic information in the search report and to the detailed information page of each item through the search report, and refer to the detailed information of each compound.
Further, the retrieving step of the advanced retrieval includes:
determining content needing to be searched by a user, wherein the content comprises the aggregation state of molecules;
a user logs in a basic retrieval tag page of a web interface, inputs corresponding information in a corresponding search box, can simultaneously input a plurality of screening conditions and submits the screening conditions to a system;
the system returns the query key value of the user to the back end by a GET request;
the back end takes the key value in the GET request as a filter to screen out the items meeting the requirements of each item in the database, and outputs the union set to the front end to generate a search report;
the user can refer to the basic information in the search report and to the detailed information page of each item through the search report, and refer to the detailed information of each compound.
Further, the data updating step of the data updating system comprises:
a user obtains experimental data, registers a database user name and obtains authentication;
entering an input web interface of a new entry, and inputting experimental data;
the web interface returns the corresponding key value to the back end by using a POST request;
the rear end records the key value obtained by POST into a temporary list of a core database;
regularly checking the items in the temporary list and judging the reliability of the temporary data;
if the data is reliable, the entry is recorded into a formal database, if the data is unreliable, unreliable key value information is recorded into a question bank, the data in the question bank is periodically returned to respective uploading users for modification, and the data is recorded into the formal database after being judged to be reliable.
Compared with the prior art, the invention at least has the following beneficial effects:
1. the macro photophysical and physicochemical properties of the organic small molecule functional material are combined with the aggregation state (such as monodisperse solution, nano aggregate, amorphous powder, common crystal form and the like) of the organic small molecule functional material from the aspect of data structure design, and the search function is performed according to the specific properties in different states;
2. and the database system is modularly designed so as to adjust and upgrade the functions of each sub-module as required in the future. The invention distinguishes the aggregation state of the molecule during testing on each photo-physical property in detail by innovating a data recording and storing structure and using the different aggregation states of the molecule as the premise of recording the photo-physical property, and classifies the aggregation state of the molecule into four categories of solution state, aggregation, new prepared powder and stable crystalline state, and each photo-physical property is respectively recorded under the four categories, thereby overcoming the defect that the traditional molecule and material database records the macroscopic photo-physical and physicochemical property information under different states, and providing a basic platform for the design, development, industrialization and digitization of the aggregate material.
Drawings
FIG. 1 is a schematic structural diagram of a data interaction system for aggregate material functional information according to the present invention.
Fig. 2 is a schematic diagram of a basic search process according to an embodiment of the present invention.
Fig. 3 is a high-level search flow diagram provided by an embodiment of the present invention.
Fig. 4 is a schematic diagram of a chemical structure retrieval process provided by an embodiment of the present invention.
Fig. 5 is a schematic diagram of a data updating process according to an embodiment of the present invention.
Detailed Description
In order to make the objects, technical solutions and advantages of the embodiments of the present invention clearer, the technical solutions in the embodiments of the present invention will be clearly and completely described below with reference to the drawings in the embodiments of the present invention, and it is obvious that the described embodiments are some, but not all, embodiments of the present invention. All other embodiments, which can be derived by a person skilled in the art from the embodiments given herein without making any creative effort, shall fall within the protection scope of the present invention.
Example 1
As shown in fig. 1, the database system includes four major parts, a core database, a web-based data update system, a web-based database query system, and a machine learning API system. The web system comprises a database query and update function, the query and update information input is realized by a web front end, and the retrieval and update of the database content are realized by transmitting the front end information to a back end and then processing the front end information by a back end program.
The core database is a core storage medium, and may be any SQL (Structured Query Language) relational database, and is used to store aggregate material data that is determined to be reliable after being examined.
The SQLite is adopted as a core database in the embodiment. The following 5 lists were built: 1) common _ compound to store the main information of the material: the compound comprises a chemical structure and identification symbols (chemical formulas, SMILES formulas and the like) thereof, photophysical information under different aggregation forms, physicochemical property information comprising solubility and stability, document indexes and author information of compound publication, application directions reported when the compound is published and the like; 2) commom _ features to store characteristic classification information of materials: such as whether the compound is an aggregation-induced emission system, an aggregation-induced quenching system, a room-temperature phosphorescence system, a heat-activated delayed fluorescence system, or the like; 3) common _ mechanism to store the fluorescence or phosphorescence mechanism classification information of the material; 4) common _ special to store special function information of the material: if the compound can release active oxygen, whether the photothermal effect exists or not, whether the photoacoustic imaging capability exists or not and the like; 5) common temp compound to temporarily store the material entries newly entered into the system.
More specifically, in the present embodiment, the common _ compound list contains the following fields: database entry numbers, compound names or abbreviations, aggregate material numbers (unique for each compound included), structural information of the compound (entered in the form of SMILES structural formula), name of the first author of the original compound literature, name of the correspondent author of the original compound literature, year of release of the original compound literature, color of the newly prepared compound powder, compound patent number, literature index and DOI number reporting scientifically relevant properties of the compound aggregate for the first time, molecular mass of the small molecule compound, absorption peak wavelength, spectrum in a specific solution, a peak wavelength of fluorescence or phosphorescence emission in a specific solution, a wavelength of fluorescence or phosphorescence emission in a freshly prepared powder state, a wavelength of fluorescence or phosphorescence emission in a stable crystalline form, a quantum efficiency of fluorescence or phosphorescence emission in a specific solution, a quantum efficiency of fluorescence or phosphorescence emission in a freshly prepared powder state, a quantum efficiency of fluorescence or phosphorescence emission in a stable crystalline form, a lifetime of fluorescence or phosphorescence emission in a specific solution, a lifetime of fluorescence or phosphorescence emission in a freshly prepared powder state, a lifetime of fluorescence or phosphorescence emission in a stable crystalline form, a molar extinction system in a specific solutionNumber, absorbance in the state of a fresh powder, absorbance in the crystalline state of a stable crystal form, classification of the characteristics of the compound (this item is linked to the list of comom _ features), classification of the mechanism of fluorescence or phosphorescence of the compound (this item is linked to the list of comom _ mechanism), photostability of the compound, thermostability of the compound, solubility of the compound in solvents of different systems, four keywords on the reported direction of application of the compound, experimental pK of the compound a (acidity factor) value, other information about the properties of the compound that is relevant but not listed in the above fields. The temporary list common _ temp _ compound contains all the fields in the common _ compound list, with the uploader field added.
In the invention, the database query system provides three query functions of basic retrieval, advanced retrieval and chemical structure retrieval. As shown in fig. 2, the base search may search for data entries in the core database for a particular single field value, return the search field and value to the database backend, return all information related thereto after backend processing, and generate a search report page.
As shown in fig. 3, advanced retrieval may search the core database with multiple field values simultaneously and return the search fields and values to the database backend, which after backend processing returns the intersection of the individual field value search results and generates a search report page. As physicochemical property information under different states is introduced into the core database design, the database searching function can carry out targeted retrieval according to different states of the material in application.
As shown in fig. 4, during the retrieval of the chemical structure, the querier may draw the chemical structure of the organic molecule on the web page, return the SMILES formula of the chemical structure to the backend, compare the backend with the SMILES formula of the materials recorded in the database, return all database entries with the chemical structure corresponding to the queried SMILES formula in the sub-structure, and generate a search report page.
The single entry in the search report page contains basic information (such as compound name and serial number) of the search result, structural information (molecular formula, structural formula, and computer identifier of compound molecular structure, such as SMILES formula, etc.), application information (application direction reported when publishing), and photo-physical information (including solution state absorption peak wavelength and solid state emission wavelength). From the search report page, a detail page for each search result can be accessed. The search details page contains all of the listing information for the search results and is presented in a list.
And the data updating system is used for entering a new material item in the database. Specifically, in the present embodiment, the Web page provides registration and authentication functions. As shown in fig. 5, after verifying the user identity, the user may fill in the relevant information of the new entry on the database update interface and submit to the temporary list common _ temp _ compound. After the professional management personnel check the reliability of the data of the newly submitted project, the formal list common _ compound is recorded, and the system can be inquired and accessed by the retrieval system.
And the machine learning API system is used for outputting the items meeting the search conditions. The machine learning API system is similar to the indexing system. After the user inputs the screening conditions, the screening conditions are returned to the back end of the database. The database outputs the items meeting the screening conditions, and converts the items into a csv (comma separated value file) format for a user to call or download as a training set of machine learning research. The user may develop a corresponding machine learning or data model from the information contained in the training set.
Example 2
As shown in fig. 5, the process of submitting data by the database updating system specifically includes the following steps:
(101) A user obtains experimental data, registers a database user name and obtains authentication;
(102) Entering an input web interface of a new entry, and filling the obtained experimental data into a corresponding table;
(103) The web interface returns the corresponding key value to the back end by a POST request;
(104) The back end records the key values obtained by POST into a temporary list common _ temp _ compound in the database;
(105) Regularly checking items in the temporary list by professional managers, and judging the reliability of the temporary data according to the reasonability of submitted data, the existence of documents and other factors;
(106) If the data is reliable, the entry is recorded into a formal database, if the data is unreliable, the unreliable key value information is recorded into a question bank, the data in the question bank is periodically returned to respective uploading users for modification, and the data is recorded into the formal database after being judged to be reliable.
Example 3
As shown in fig. 2, the database base retrieval process includes the following steps:
(201) The user determines the content to be searched, such as: author information, classification of molecular characteristics reported in literature, absorption peak wavelength value of molecules in specific solvents, fluorescence or phosphorescence emission wavelength value, quantum yield, lifetime of molecules in different states (specific solution, new powder and stable crystal form), and application direction keywords reported in original documents of molecules;
(202) A user logs in a basic retrieval tag page of a web interface, inputs corresponding information in a corresponding search box, and clicks 'submit';
(203) The system returns the query key value of the user to the back end by a GET request;
(204) The back end takes the key value in the GET request as a filter to screen out the items meeting the requirements in the database and outputs the respective information to the front end to generate a search report;
(205) The user can refer to the basic information in the search report and to the detailed information of each compound by entering the detailed information page of each entry through the search report.
Example 4
As shown in fig. 3, the database high-level retrieval process includes the following steps:
(201) The user determines the content to be searched, such as: author information, classification of molecular characteristics reported in literature, absorption peak wavelength value of molecules in specific solvents, fluorescence or phosphorescence emission wavelength value, quantum yield, lifetime of molecules in different states (specific solution, new powder and stable crystal form), and application direction keywords reported in original documents of molecules;
(202) A user logs in a basic retrieval tag page of a web interface, inputs corresponding information in a corresponding search box, can simultaneously input a plurality of screening conditions, and finally clicks 'submit';
(203) The system returns the query key value of the user to the back end by a GET request;
(204) The back end takes the key value in the GET request as a filter to screen out the items meeting the requirements of each item in the database, and outputs the union set to the front end to generate a search report;
(205) The user can refer to the basic information in the search report and to the detailed information page of each item through the search report, and refer to the detailed information of each compound.
The previous description of the disclosed embodiments is provided to enable any person skilled in the art to make or use the present invention. Various modifications to these embodiments will be readily apparent to those skilled in the art, and the generic principles defined herein may be applied to other embodiments without departing from the spirit or scope of the invention. Thus, the present invention is not intended to be limited to the embodiments shown herein but is to be accorded the widest scope consistent with the principles and novel features disclosed herein.
Claims (10)
1. A data interaction system for aggregate material functional information, comprising:
the core database is used for temporarily storing material items of a new input system, different aggregation states of storage molecules and photo-physical properties in each aggregation state;
the database query system can perform retrieval according to different aggregation states of materials in application, is used for performing retrieval in a core database according to field values or chemical structures of molecules, returns search fields and values to the back end of the database, returns all related information after back-end processing and generates a search report page;
a data updating system for entering new material entries in the core database;
and the machine learning API system is used for outputting the items meeting the search conditions.
2. The system of claim 1, wherein the core database is a relational database.
3. The system of claim 1, wherein the stored list in the core database comprises general information of the material, classification information of the characteristics of the material, classification information of the fluorescence or phosphorescence mechanism of the material, special function information of the material, and a temporary list for temporarily storing the newly entered material strip.
4. The system of claim 3, wherein the general information list of materials comprises at least one or more of the following fields: database entry numbers, compound names or abbreviations, aggregate material numbers, structural information of the compound, name of the first author of the original document of the compound, name of the communication author of the original document of the compound, year of release of the original document of the compound, color of the powder of the newly prepared compound, patent number of the compound, index of the document and DOI number which report scientifically relevant properties of the aggregate of the compound for the first time, molecular mass of the small molecule compound, absorption peak wavelength in solution, spectrum, fluorescence or phosphorescence emission peak wavelength in a specific solution, fluorescence or phosphorescence emission wavelength in powder state, fluorescence or phosphorescence emission wavelength in stable crystal state, fluorescence or phosphorescence emission quantum efficiency in solution, fluorescence or phosphorescence emission quantum efficiency in stable crystal state, fluorescence or phosphorescence emission lifetime in stable crystal state, fluorescence or phosphorescence emission extinction lifetime in stable crystal state, molar coefficient in solution, absorbance in powder state, absorbance in stable crystal state, characteristics of the compound and classification of the compound with the fluorescence or phosphorescence information and classification of the classification mechanism of the compound and classification of the fluorescence or phosphorescence informationThe fluorescence or phosphorescence mechanism classification information list of the material is linked, the light stability of the compound, the heat stability of the compound, the solubility of the compound in different system solvents, keywords of reported application directions of the compound, and the experimental pK of the compound a Values and other information about the properties of the compound that are relevant but not listed in the above fields; the temporary list includes all fields in the general information list of the material and also includes the uploader field.
5. The system of claim 1, wherein the aggregate state comprises a solution state, an aggregate state, a fresh powder state, and a stable crystalline state.
6. The system for interacting data on functional information of aggregate materials according to any one of claims 1 to 5, characterized in that a database query system has three query modes of basic retrieval, advanced retrieval and chemical structure retrieval, wherein the basic retrieval is used for searching data items with specific single field value in a core database, returning the search fields and values to the back end of the database, returning all relevant information after back-end processing and generating a search report page; advanced retrieval is used for searching a core database by using a plurality of field values at the same time, returning the search fields and the values to the rear end of the database, returning the intersection of search results of each single field value after the rear end processing, and generating a search report page; and the chemical structure retrieval is used for generating an identifier of the chemical structure according to the chemical structure input in the search interface, returning the identifier to the back end, comparing the identifier with the identifiers of the materials recorded in the database through the back end, returning all database entries of the chemical structure corresponding to the inquired identifier in the substructure, and generating a search report page.
7. A method for data interaction of aggregate material function information, based on the system of any one of claims 1 to 6, the method comprising:
the core database stores the material items of the new input system, different aggregation states of the storage molecules and the photophysical properties of the storage molecules in each aggregation state;
the method comprises the steps of searching in a database query system according to different aggregation states of materials in application, searching in a core database according to field values or chemical structures of molecules, returning search fields and values to the back end of the database, returning all related information after back-end processing, and generating a search report page, wherein the searching comprises three searching methods, namely basic searching, advanced searching and chemical structure searching;
a data update system is employed to enter the new material entries required in the core database.
8. The method of claim 7, wherein the step of basic search comprises:
determining content needing to be searched by a user, wherein the content comprises the aggregation state of molecules;
a user logs in a basic retrieval tag page of a web interface, inputs corresponding information in a corresponding search box and submits the corresponding information to a system;
the system returns the query key value of the user to the back end by a GET request;
the back end takes the key value in the GET request as a filter to screen out the items meeting the requirements in the database and outputs the respective information to the front end to generate a search report;
the user can refer to the basic information in the search report and to the detailed information page of each item through the search report, and refer to the detailed information of each compound.
9. The method of claim 7, wherein the step of advanced searching comprises:
determining content needing to be searched by a user, wherein the content comprises the aggregation state of molecules;
a user logs in a basic retrieval tag page of a web interface, inputs corresponding information in a corresponding search box, can simultaneously input a plurality of screening conditions and submits the screening conditions to a system;
the system returns the query key value of the user to the back end by a GET request;
the back end takes the key value in the GET request as a filter to screen out the items meeting the requirements of each item in the database, and outputs the union set to the front end to generate a search report;
the user can refer to the basic information in the search report and to the detailed information of each compound by entering the detailed information page of each entry through the search report.
10. The data interaction method for aggregate material functional information according to claim 7, wherein the data updating step of the data updating system comprises:
a user obtains experimental data, registers a database user name and obtains authentication;
entering an input web interface of a new entry, and inputting experimental data;
the web interface returns the corresponding key value to the back end by using a POST request;
the rear end records the key value obtained by POST into a temporary list of a core database;
regularly checking the items in the temporary list and judging the reliability of the temporary data;
if the data is reliable, the entry is recorded into a formal database, if the data is unreliable, the unreliable key value information is recorded into a question bank, the data in the question bank is periodically returned to respective uploading users for modification, and the data is recorded into the formal database after being judged to be reliable.
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