A data query method and device based on interstellar molecular spectrum database

Abstract

This specification provides a data query method and device based on an interstellar molecular spectrum database, which responds to the search information associated with the interstellar compound molecules input by the user, determines the compound molecules to be queried, and determines the basic query information corresponding to the compound molecules to be queried from the pre-created interstellar molecular spectrum database according to the compound molecules to be queried. In response to the type of data to be calculated determined by the user, the basic query information is inferred to determine the molecular spectrum theoretical data corresponding to the type of data to be calculated, and the basic query information, the molecular spectrum theoretical data, and the inference process are returned to the user.

Description

Technical Field

[0001] The present invention relates to the field of computer technology, and in particular to a data query method and device based on an interstellar molecular spectrum database. Background Art

[0002] In astronomical science research, interstellar molecular spectroscopy is a key tool for exploring the chemical evolution and physical processes of the universe. Since molecules in the interstellar medium are difficult to sample and study directly, spectral technology has become an important means of identifying molecular species. By measuring and analyzing molecular spectra, the chemical composition, content, structure and other information of the molecular compounds corresponding to the molecular spectra can be determined. Therefore, optimizing the management and analysis of interstellar molecular spectroscopy data is of great significance to promoting astronomical research.

[0003] However, the existing data sources that can query the relevant data of interstellar compound molecules do not adopt a systematic classification and organization strategy when processing and storing data. Instead, they simply store the chemical formula of interstellar compound molecules and experimental spectral data in one data set, which causes confusion and disorder in the data structure and affects the data retrieval efficiency of researchers. On the other hand, since the relevant spectral data formats provided by various data sources are not unified, the data stored in a single data source is not comprehensive enough, and only some observational data directly related to specific interstellar compound molecules are provided. There is a lack of analytical data that can only be obtained through theoretical calculations, and the accuracy of the data cannot be guaranteed, which further reduces the data retrieval and scientific research efficiency of researchers.

[0004] Therefore, how to efficiently obtain relevant data on the interstellar compound molecules to be queried has become an urgent problem to be solved. Summary of the invention

[0005] The embodiments of this specification provide a data query method based on an interstellar molecular spectrum database to partially solve the problems existing in the above-mentioned prior art.

[0006] The embodiments of this specification adopt the following technical solutions:

[0007] This specification provides a data query method based on an interstellar molecular spectrum database, the method comprising:

[0008] In response to the search information associated with the interstellar compound molecule input by the user, determining the compound molecule to be queried;

[0009] According to the compound molecule to be queried, basic query information corresponding to the compound molecule to be queried is determined from a pre-created interstellar molecular spectrum database;

[0010] In response to the type of data to be calculated determined by the user, reasoning on the basic query information to determine molecular spectrum theoretical data corresponding to the type of data to be calculated;

[0011] The basic query information, the molecular spectrum theoretical data, and the reasoning process are returned to the user.

[0012] Optionally, determining basic query information corresponding to the compound molecule to be queried from a pre-created interstellar molecular spectrum database specifically includes:

[0013] Determining a database query request according to the compound molecule to be queried;

[0014] According to the database query request, the molecular characteristic information and molecular spectrum basic information corresponding to the compound molecule to be queried are determined from a pre-created interstellar molecular spectrum database as basic query information.

[0015] Optionally, reasoning on the basic query information specifically includes:

[0016] In response to the type of data to be calculated determined by the user, determining original reasoning data required for reasoning from the basic query information;

[0017] According to the original reasoning data, reasoning is performed through a mathematical library connected to the interstellar molecular spectrum database to determine the molecular spectrum theoretical data corresponding to the compound molecule to be queried.

[0018] Optionally, an interstellar molecular spectrum database is created in advance, specifically including:

[0019] Obtain the spectral data corresponding to each interstellar compound molecule in each data source;

[0020] Performing standardization processing on the spectral data to determine the data to be stored in the interstellar molecular spectral database;

[0021] According to the characteristic attributes of the information of each interstellar compound molecule contained in the data to be stored in each dimension, the data to be stored is stored through a preset tree structure to determine an interstellar molecule spectrum database.

[0022] Optionally, the spectral data is standardized to determine the data to be stored in the interstellar molecular spectral database, specifically including:

[0023] For each interstellar compound molecule, determining a number of spectral data of the interstellar compound molecule corresponding to each data source in the data to be stored as data to be determined;

[0024] According to a preset judgment strategy, the correct data in the data to be judged is determined as the first data corresponding to the interstellar compound molecule and required to be stored in the interstellar molecule spectrum database;

[0025] According to a preset data format, the first data is cleaned to determine the data to be stored in the interstellar molecular spectrum database.

[0026] Optionally, the data to be stored is stored through a preset tree structure to determine an interstellar molecular spectrum database, specifically including:

[0027] The molecular feature information in the data to be stored is stored by using a preset tree structure to determine an initial database;

[0028] Determining interpretation information corresponding to the molecular spectrum observation data according to the molecular spectrum observation data corresponding to each interstellar compound molecule in the data to be stored;

[0029] The molecular spectrum observation data and the interpretation information are added to the initial database as molecular spectrum basic information to determine the interstellar molecular spectrum database.

[0030] Optionally, the characteristic attributes corresponding to each layer of data in the preset tree structure include at least: the atomic number, molecular weight and molecular structure of the interstellar compound molecules.

[0031] This specification provides a data query device based on an interstellar molecular spectrum database, the device comprising:

[0032] A determination device, for determining the compound molecule to be queried in response to the search information associated with the interstellar compound molecule input by the user;

[0033] A query device, used for determining basic query information corresponding to the compound molecule to be queried from a pre-created interstellar molecular spectrum database according to the compound molecule to be queried;

[0034] An analysis device, for inferring the basic query information in response to the type of data to be calculated determined by the user, and determining the molecular spectrum theoretical data corresponding to the type of data to be calculated;

[0035] The returning device is used to return the basic query information, the molecular spectrum theoretical data, and the reasoning process to the user.

[0036] This specification provides a computer-readable storage medium, which stores a computer program. When the computer program is executed by a processor, the data query method based on the interstellar molecular spectrum database is implemented.

[0037] This specification provides an electronic device, including a memory, a processor, and a computer program stored in the memory and executable on the processor, wherein the processor implements the above-mentioned data query method based on the interstellar molecular spectrum database when executing the program.

[0038] At least one of the above technical solutions adopted in the embodiments of this specification can achieve the following beneficial effects:

[0039] The embodiment of this specification discloses a data query method based on an interstellar molecular spectrum database. In response to the search information associated with the compound molecule input by the user, the compound molecule to be queried is determined. According to the compound molecule to be queried, the basic query information corresponding to the compound molecule to be queried is determined from the pre-created interstellar molecular spectrum database. In response to the data type to be calculated determined by the user, the basic query information is inferred to determine the molecular spectrum theoretical data corresponding to the data type to be calculated, and the basic query information, the molecular spectrum theoretical data, and the inference process are returned to the user. Through this method, the basic spectrum data information of the compound molecule to be queried can be systematically and efficiently obtained directly from the pre-created interstellar molecular spectrum database based on the search information input by the user, which greatly improves the efficiency of the user's retrieval of relevant data of the interstellar compound molecule. In addition, on the basis of providing the basic query information to the user, real-time analysis and reasoning can be further performed based on the queried basic query information, and the molecular spectrum theoretical data corresponding to the data type to be calculated determined by the user is determined through theoretical calculation and returned to the user, helping the user to more comprehensively obtain information related to the compound molecule to be queried and improve data analysis efficiency. BRIEF DESCRIPTION OF THE DRAWINGS

[0040] The drawings described herein are used to provide a further understanding of this specification and constitute a part of this specification. The illustrative embodiments and descriptions of this specification are used to explain this specification and do not constitute an improper limitation on this specification. In the drawings:

[0041] Figure 1 A schematic flow chart of a data query method based on an interstellar molecular spectrum database provided in an embodiment of this specification;

[0042] Figure 2 A schematic diagram of the structure of a data query device based on an interstellar molecular spectrum database provided in an embodiment of this specification;

[0043] Figure 3 This is a schematic diagram of the structure of an electronic device provided in an embodiment of this specification. DETAILED DESCRIPTION

[0044] In order to make the purpose, technical solutions and advantages of this specification more clear, the technical solutions of this specification will be clearly and completely described below in combination with the specific embodiments of this specification and the corresponding drawings. Obviously, the described embodiments are only part of the embodiments of this specification, not all of them. Based on the embodiments in this specification, all other embodiments obtained by ordinary technicians in this field without creative work are within the scope of protection of this specification.

[0045] The technical solutions provided by the embodiments of this specification are described in detail below in conjunction with the accompanying drawings.

[0046] There are a large number of compound molecules in the interstellar space medium, and the evolution of these molecules in the interstellar medium is crucial to the study of astronomy and space. These interstellar chemical molecules have many characteristics, such as the number of atoms, molecular weight, molecular structure, and electronic structure properties of molecules, etc., and the characteristics of these compound molecules are also closely related to the molecular spectra of interstellar compound molecules and related spectral data.

[0047] Furthermore, as a unique characteristic marker of molecules, molecular spectra deeply reveal the microscopic world of molecules and their detailed characteristics. Its spectral range is wide, spanning from extreme ultraviolet to far infrared and even microwave spectrum. From the perspective of microscopic mechanism, molecular spectra cover multi-dimensional information such as electronic energy level transition spectrum, vibration mode spectrum and molecular rotation spectrum. In the spectrum diagram, the frequency and intensity of the spectral lines become the key parameters to describe the intrinsic characteristics of molecules.

[0048] In the field of astronomy and space science, the traditional reaction detection method based on chemical reagents is particularly limited in the identification of complex compounds in the interstellar medium and the tracking of chemical reactions. It is difficult to directly apply it to the detection of distant interstellar environments, and it is also difficult to collect interstellar molecular samples on Earth for detailed research. Spectroscopic technology is an important means of detecting the existence of molecules in astronomical space. By using spectral detection and spectral comparison technology, astronomical experts can easily know the types of molecules in the relevant interstellar medium and determine the chemical composition, content and structure of the molecular compounds corresponding to the molecular spectrum.

[0049] Figure 1 The following is a flow chart of a data query method based on an interstellar molecular spectrum database in this specification, which may specifically include the following steps:

[0050] S100: In response to search information associated with a compound molecule input by a user, determine a compound molecule to be queried.

[0051] In an embodiment of the present application, a user may use a highly sensitive telescope and spectrometer to observe a specific area in interstellar space, record the intensity of light radiation of various wavelengths, and obtain observation spectra corresponding to some compound molecules. The spectral features corresponding to these observation spectra may correspond to interstellar compound molecules that have not yet been discovered or confirmed by the laboratory. In order to verify the compound molecules guessed by the user corresponding to the observation spectra, the observed spectral features can be compared with the spectral data of known compound molecules, and an attempt can be made to find each interstellar compound molecule corresponding to the observation spectra. Then, the user needs to obtain the relevant spectral data of the guessed known compound molecules. Of course, the user may also query the relevant special information and spectral data information of a certain interstellar compound molecule for academic research.

[0052] Based on this, users may obtain relevant information about the interstellar compound molecules they want to query by using various data query applications or services. Specifically, users may enter search information related to the interstellar compound molecules they want to query in a data retrieval window provided by an application or web page, such as the compound molecule number, chemical formula, number of atoms, molecular weight, molecular structure and other information instructions, to query spectral data information related to the interstellar compound molecules.

[0053] Correspondingly, terminal devices such as laptop computers and tablet computers will respond to the search information associated with the compound molecules input by the user to determine the compound molecules to be queried, and then query the spectral data information related to the compound molecules to be queried from a predetermined database based on the compound molecules to be queried. Of course, the compound molecules to be queried can also be determined by a server connected to a data query application or service. For the sake of ease of description, this specification only takes the server as an example of the execution subject to illustrate the data query method based on the interstellar molecular spectrum database provided in this specification.

[0054] S102: According to the compound molecule to be queried, basic query information corresponding to the compound molecule to be queried is determined from a pre-created interstellar molecular spectrum database.

[0055] Specifically, after determining the compound molecule to be queried, a database query request will be determined based on the compound molecule to be queried, and based on the database query request, all data related to the compound molecule to be queried will be queried in a pre-created interstellar molecular spectrum database as basic query data for subsequent return to the user.

[0056] The basic query data mentioned here are the detailed experimental observation data related to the queried compound molecules stored in the pre-created interstellar molecular spectrum database, such as chemical formula, number of atoms, molecular mass, three-dimensional morphology of molecules and spectral frequency, etc. Through these basic query information, users can quickly understand the basic information of the queried compound molecules. At the same time, in order to help users better understand the data, relevant explanation information corresponding to each data in the basic query information can also be provided in response to the user's explanation instruction.

[0057] Furthermore, the data stored in the pre-created interstellar molecular spectral database includes the spectral data of existing discovered interstellar compound molecules, which are used as basic query data to be returned to users later. These basic query data are derived from multiple data sources, including official astronomical professional CDMS, JPL and other astrochemical spectral data sets or literature, etc. Therefore, compared with the data in a single data source, the data in the interstellar molecular spectral database is more comprehensive and systematic.

[0058] At the same time, since the spectral data related to interstellar compound molecules stored in various data sources are experimental observation data, the data in the basic query data corresponding to the compound molecules to be queried are almost also experimental observation data. However, for each experimental observation data type, some interstellar compound molecules lack data corresponding to the experimental observation data type. When creating the interstellar molecule spectrum database, the missing data can be determined based on theoretical calculations and the calculation process can be annotated as part of the basic query data.

[0059] S104: In response to the type of data to be calculated determined by the user, reasoning is performed on the basic query information to determine molecular spectrum theoretical data corresponding to the type of data to be calculated.

[0060] Furthermore, since the basic query information lacks theoretical data after analysis and reasoning, after the basic query information is queried, real-time analysis and reasoning can be performed in response to the type of data to be calculated determined by the user, and the data corresponding to the type of data to be calculated is determined based on part of the data in the basic query information as the molecular spectrum theoretical data obtained by analysis. At the same time, the detailed process of executing these calculations and reasoning, including the formulas, algorithms, calculation steps, etc. used, is recorded and organized.

[0061] Specifically, it is possible to receive analysis instructions input by the user and determine the type of data to be calculated required by the user. For example, when it is determined that the type of data to be calculated is the intrinsic spectral constants of the molecular spectrum corresponding to the molecule of the compound to be queried, including rotation constants, centrifugal distortion constants, etc., and the corresponding formula is displayed, scientific analysis and reasoning can be performed based on the spectral items and spectral frequencies in the basic query data, and the spectral constant information such as rotation constants and centrifugal distortion constants can be determined through relevant spectral formulas as theoretical data of molecular spectrum. Of course, it is also possible to determine the spectral line diagram of spectral intensity and spectral frequency through theoretical calculation based on the basic query information, and the specific type of data to be calculated is not limited in the embodiments of this specification.

[0062] It should be noted that the molecular spectrum theoretical data here are not the data pre-stored in the interstellar molecular spectrum database, but theoretical data analyzed and calculated in real time based on the type of data to be calculated determined from the user's analysis instructions. Of course, users can also only query basic query information to understand the relevant theoretical observation data corresponding to the queried compound molecules.

[0063] S106: Returning the basic query information, the molecular spectrum theoretical data, and the reasoning process to the user.

[0064] Furthermore, the server can return all the information requested by the user in a user-friendly manner after determining the basic query information directly retrieved from the interstellar molecular spectrum database, the theoretical data of molecular spectra calculated based on the user's specific needs, and the detailed process of performing these calculations and reasoning.

[0065] Specifically, in order to facilitate users to understand and use the data, the system will format the returned information. For basic query information, it can be grouped according to data categories and displayed in the form of tables, charts or text descriptions. For molecular spectroscopy theoretical data, in addition to providing numerical results, corresponding charts or images can be generated, such as spectra, frequency distribution diagrams, etc., so that users can understand the data more intuitively. The reasoning process will also be presented in the form of easy-to-understand step-by-step instructions or flow charts.

[0066] Furthermore, in order to improve the user's ability to interpret data, necessary explanations and annotations can be provided in the returned data. For each data item in the basic query information, a brief description or definition is attached to help users understand its meaning and importance. For molecular spectroscopy theoretical data, the physical meaning, application scope, and possible errors or uncertainties of the calculation results are explained, and the key steps and assumptions in the reasoning process are also clearly explained.

[0067] Finally, the server will display the data to the user through a user interface such as a web page or an application program interface, and allow the user to perform interactive operations, such as zooming in and out of charts, viewing detailed data, downloading data, etc. Of course, the data can also be returned to the user after rendering part of the data through a front-end visualization component, and the specific data content returned to the user and the specific display method of the data are not limited in the embodiments of this specification.

[0068] based on Figure 1 A data query method based on an interstellar molecular spectrum database is provided, which can systematically and efficiently obtain basic spectrum data information of the compound molecules to be queried directly from the pre-created interstellar molecular spectrum database based on the search information input by the user, greatly improving the efficiency of users in retrieving relevant data of interstellar compound molecules. In addition, on the basis of providing basic query information to the user, real-time analysis and reasoning can be further performed based on the queried basic query information, and the molecular spectrum theoretical data corresponding to the type of data to be calculated determined by the user can be determined through theoretical calculation and returned to the user, so as to help the user obtain more comprehensive information related to the compound molecules to be queried and improve data analysis efficiency.

[0069] Furthermore, basic query information corresponding to the compound molecule to be queried is determined from a pre-created interstellar molecular spectrum database. Specifically, a database query request is determined based on the compound molecule to be queried, and based on the database query request, molecular characteristic information and molecular spectrum basic information corresponding to the compound molecule to be queried are determined from a pre-created interstellar molecular spectrum database as basic query information.

[0070] Specifically, when obtaining basic query information from the interstellar molecular spectrum database, one or more database query requests will be constructed based on the compound molecules to be queried, and the data tables, fields, and screening conditions to be queried will be clearly specified, so as to accurately retrieve information related to the compound molecules to be queried from the interstellar molecular spectrum database. Then the constructed database query request is sent to the pre-created interstellar molecular spectrum database, so that the database management system compares the key information such as the name, molecular formula, and chemical structure of the compound molecules to be queried with the records in the database according to the database query request, and searches for data records that match the compound molecules to be queried. In some cases, due to the complexity and diversity of spectral data, fuzzy matching or similarity algorithms can be used to expand the search scope to ensure that basic query information potentially related to the compound molecules to be queried is not missed.

[0071] Furthermore, the basic query information returned to the user can be further divided into two categories: molecular feature information and molecular spectrum basic information, both of which are experimental observation data. Among them, molecular feature information describes the basic physical and chemical properties of interstellar compound molecules, such as chemical formula, molecular weight, atomic composition, molecular structure (such as bond length, bond angle, conformation, etc.), spatial configuration, etc., which is crucial for understanding the essential properties and behaviors of interstellar compound molecules.

[0072] The basic information of molecular spectra focuses on the spectral characteristics of interstellar compound molecules and related interpretation information, including but not limited to spectral frequency (unit: MHz), uncertainty deviation of spectral frequency (unit: MHz), logarithm of integral intensity with base 10 (unit: nm2MHz), degree of freedom of rotational partition function, relative energy of low state relative to lowest energy level of vibrational ground state (unit: cm-1), degeneracy of high state (spin statistical weight * rotational degeneracy), molecular tag, quantum number encoding format, high state rotational quantum number (J, Ka, Kc), low state rotational quantum number (J, Ka, Kc), etc. This information is the basis for spectral analysis and is of great significance for determining the existence, structure, electronic state of interstellar compound molecules and their interaction with other compound molecules.

[0073] Furthermore, reasoning is performed on the basic query information, which may specifically include, in response to the type of data to be calculated determined by the user, determining original reasoning data required for reasoning from the basic query information, and performing reasoning based on the original reasoning data through a mathematical library connected to the interstellar molecular spectrum database to determine the molecular spectrum theoretical data corresponding to the compound molecules to be queried.

[0074] Specifically, in response to the type of data to be calculated determined by the user, a number of original inference data stored in the interstellar molecular spectrum database can be determined to be used to infer and calculate the molecular spectrum theoretical data corresponding to the type of data to be calculated. For example, if the type of data to be calculated determined by the user is a rotation constant, the basic query data such as the spectrum item and spectrum frequency corresponding to the queried compound molecule can be determined as the original inference data.

[0075] Furthermore, after determining the necessary original reasoning data, the server will perform reasoning calculations through the mathematical library connected to the interstellar molecular spectrum database to determine the molecular spectrum theoretical data. The mathematical library mentioned here may be the (Intel Math Kernel Library, MKL) mathematical library, which contains a series of optimized mathematical functions and linear algebra operations, such as matrix operations, fast Fourier transforms, quantum chemical calculation methods, spectral simulation algorithms, statistical mechanics models, etc. Theoretical calculations can be performed based on the initial reasoning data obtained from the interstellar molecular spectrum database to determine the molecular spectrum theoretical data corresponding to the compound molecule to be queried. Of course, the mathematical library may also be other high-performance mathematical libraries that can perform reasoning analysis in real time based on part of the data in the database, and the specific mathematical library is not limited in this specification embodiment.

[0076] Further, the present specification provides an embodiment of inferring the data type to be calculated "rotation type of compound molecule" determined by the user based on the original inference data "molecular structure" in the basic query information. First, determine the representation of the calculated molecule in the inertia principal axis coordinate system, and calculate the center of mass in any rectangular coordinate system:

[0077] , ,

[0078] Where m refers to the mass of each atom, x, y, and z refer to the coordinate values ​​of each atom in an arbitrary rectangular coordinate system, and X, Y, and Z are the coordinates of the center of mass.

[0079] The representation of a molecule in any rectangular coordinate system can be written as the representation in the mass-center coordinate system:

[0080] , ,

[0081] Used to represent the molecule, in this mass center coordinate system, the moment of inertia of the molecule is calculated as:

[0082] , ,

[0083] , ,

[0084] Get the inertia matrix:

[0085]

[0086] Diagonalizing the inertia matrix gives the principal axis values ​​of inertia , , The molecular rotation mode is obtained by comparing the relationship between the principal axis of inertia. The molecular rotation modes are specifically divided into the following categories:

[0087] Linear molecules, whose principal axis values ​​of inertia are characterized by:

[0088] Symmetrical long gyro molecule, characterized by:

[0089] Symmetrical gyroscopic molecule, characterized by:

[0090] Gyro molecules, characterized by:

[0091] Asymmetric gyro molecules, characterized by:

[0092] According to the calculated value of the principal axis of inertia, the rotation constant of the molecule is calculated, that is, the theoretical data of the spectral molecule is:

[0093] , ,

[0094] Then, the structure of the molecule can be determined by the rotation constants to confirm the molecular structure.

[0095] Furthermore, pre-creating an interstellar molecular spectral database can specifically include obtaining spectral data corresponding to each interstellar compound molecule in each data source; standardizing the spectral data to determine the data to be stored in the interstellar molecular spectral database; storing the data to be stored in a preset tree structure according to the characteristic attributes of the information of each interstellar compound molecule contained in the data to be stored in each dimension, and determining the interstellar molecular spectral database.

[0096] Specifically, to pre-create an interstellar molecular spectral database, you can first determine the various data sources that contain spectral data corresponding to each interstellar compound molecule. The data source mentioned here can be an astrochemical spectral data set such as CDMS, JPL, or a published literature journal. Of course, it can also be an actively uploaded file. The specific data source is not limited in the embodiments of this manual.

[0097] Then, the spectral data corresponding to each interstellar compound molecule in each data source can be obtained through automated web crawler technology. The spectral data mentioned here include the chemical formula of the interstellar compound molecule, the number of atoms, the molecular mass, the three-dimensional morphology of the molecule and the spectral characteristics, etc., which are the basis for building the interstellar molecular spectral database and correspond to the basic query data that users can obtain during the query stage.

[0098] Furthermore, after obtaining the spectral data, since the various specified interstellar compound molecules included in the database come from different data sets and literature, not all of them are suitable for directly constructing the target database. Some data may not have good label information, such as chemical formula, number of atoms, molecular weight, molecular structure and spectral data, and some data have obvious errors and can be classified as "dirty data". Therefore, the spectral data can be cleaned, checked for duplicates, deleted, corrected and other standardized processes to determine the data to be stored in the interstellar molecular spectral database.

[0099] Specifically, the data in different data sets are checked for duplication, the data of repeated molecules are overlapped, and a copy of the same data is retained. Different data are studied in detail to remove the wrong parts, correct and retain the correct parts, and missing data are supplemented by consulting relevant literature. For the missing experimental observation data that cannot be found, the missing position is retained and obtained through subsequent theoretical calculations. It should be noted that the data obtained through theoretical calculations here will be stored in the interstellar molecular spectrum database as part of the basic query data, which is different from the molecular spectrum theoretical data determined based on user selection and requires real-time analysis and reasoning.

[0100] Furthermore, the characteristic attributes of the information of each interstellar compound molecule contained in the data to be stored in each dimension can be determined, and according to the hierarchical structure and logical relationship of each characteristic attribute, a tree data structure such as a classification tree, an index tree, etc. can be pre-designed to store the data to be stored. This tree structure can support fast data retrieval and efficient query operations. Then, the standardized data to be stored is stored in the database according to the predetermined tree structure. Each node can represent a specific characteristic attribute or classification standard, and the leaf node stores specific spectral data records.

[0101] Specifically, the spectral data is standardized to determine the data to be stored in the interstellar molecular spectral database. Specifically, for each interstellar compound molecule, several spectral data corresponding to each data source in the data to be stored are determined as data to be judged; according to a preset judgment strategy, correct data in the data to be judged is determined as the first data corresponding to the interstellar compound molecule and required to be stored in the interstellar molecular spectral database; according to a preset data format, the first data is cleaned to determine the data to be stored in the interstellar molecular spectral database.

[0102] In other words, the interstellar compound molecules can be determined based on the information in the spectral data. For each compound molecule, the corresponding spectral data can be collected from multiple data sources. These spectral data may come from different laboratories, telescope observations or published literature, so there may be multiple versions or duplicates. Then, these spectral data collected from different data sources are used as the data set to be judged for the next step of verification and screening.

[0103] Furthermore, according to a preset judgment strategy, the correct data in the data to be judged is determined as the first data, and the authority index of each data to be judged can be determined according to the data source corresponding to each data to be judged. If the authority index is greater than a preset threshold, the data to be judged corresponding to the authority index is taken as the correct data. For each data type corresponding to each interstellar compound molecule, if there are multiple correct data for the data type corresponding to the interstellar compound molecule, all of these correct data are displayed to the user when the user searches for information, and the corresponding data source is marked. At the same time, the correct data can be updated in real time based on the user's selection operation. For the correct data of each different data source displayed on the user interface, the user selection rate of the correct data is obtained. If the user selection rate is lower than the preset threshold, the correct data is updated to incorrect data and is no longer displayed to the user.

[0104] In addition, the credibility of each data to be judged can be determined based on the frequency of occurrence of the data to be judged, and whether the data to be judged is correct data can be judged based on the credibility. Of course, since the magnitude of the number of interstellar compound molecules is not large, all the data to be judged can be displayed to the annotator, and the correct data can be determined based on the selection operation of the annotator. The specific judgment strategy and the method for determining the correct data are not limited in the embodiments of this specification.

[0105] Furthermore, the storage format of the spectral data is clarified, including wavelength / frequency units, intensity units, data point intervals, file types (such as text files, CSV, JSON or binary formats), etc. Then, the first data determined to be correct data is cleaned according to the preset data format, including removing redundant data points, adjusting data units to maintain consistency, filling missing values, and correcting obvious errors or outliers. For example, the first data can be cleaned in a unified format according to the CDMS data set format. After data cleaning, the data obtained is the data to be stored in the interstellar molecular spectral database. These data have been verified, cleaned and formatted, have high quality and consistency, and are suitable for subsequent database storage and query operations.

[0106] Furthermore, each interstellar compound molecule can be numbered in the form of 'atomic number + molecular weight + positive integer' to determine the unified molecular number of each interstellar compound molecule in the created interstellar molecular spectrum database. For example, the 'H2' molecule has an atomic number of 2 and a molecular weight of 2 (considering the molecular weight of the most common isotope). It can be numbered '02002001' according to the size of the diatomic molecular weight, where 02 (the atomic number, the maximum value is 99) 002 (the molecular weight, the maximum value is 999) 001 (numbered by molecular sorting, the maximum value is 999). The database uses a tree structure to store these data. For example, the 'H2' molecule can be divided into a tree chain with an atomic number of 2 and a molecular weight of 2 according to its first five digits 02002, and then divided into a tree chain of linear molecule categories according to the molecular structure information of the linear molecule structure.

[0107] The storage structure of the above data can be queried. For example, 02002001 can be directly queried to obtain the spectrum data of the 'H2' molecule. The spectrum data of the 'H2' molecule can also be found by querying the molecules with an atomic number of 2, or querying the molecular weight of 2, or linear molecules and other keywords.

[0108] Furthermore, after the data is standardized, the data to be stored is stored through a preset tree structure to determine the interstellar molecular spectrum database. Specifically, the molecular characteristic information in the data to be stored is stored through a preset tree structure to determine the initial database; based on the molecular spectrum observation data corresponding to each interstellar compound molecule in the data to be stored, the interpretation information corresponding to the molecular spectrum observation data is determined; the molecular spectrum observation data and the interpretation information are added to the initial database as molecular spectrum basic information to determine the interstellar molecular spectrum database.

[0109] Specifically, after determining the data to be stored, a tree-like storage structure of the interstellar molecular spectrum database can be constructed based on different characteristic attributes of interstellar compound molecules. Each characteristic attribute can be used as a node of a tree, and the specific characteristic value is used as a child node or attribute of the node. Among them, the characteristic attributes corresponding to each layer of data in the preset tree structure at least include: the number of atoms, molecular weight and molecular structure of interstellar compound molecules, and of course, characteristic attributes such as molecular number, bond length, bond angle, etc. The specific characteristic attributes are not limited in the embodiments of this specification.

[0110] Then, the characteristic information of each interstellar compound molecule in the data to be stored is entered according to the preset tree structure, including placing all relevant molecular characteristic information of each molecule (such as chemical formula, molecular weight, etc.) under the corresponding node of the tree structure, and constructing an initial database containing all molecular characteristic information, which provides a basic framework for the subsequent addition of molecular spectral observation data.

[0111] Furthermore, the spectral observation data corresponding to each interstellar compound molecule in the data to be stored are experimental observation data derived from various data sources, including but not limited to spectral frequency (unit: MHz), uncertainty deviation of spectral frequency (unit: MHz), logarithmic value of integral intensity with base 10 (unit: nm2MHz), degree of freedom of rotational partition function, relative energy of low state relative to lowest energy level of vibrational ground state (unit: cm-1), degeneracy of high state (spin statistical weight*rotational degeneracy), molecular tag, quantum number encoding format, high state rotational quantum number (J, Ka, Kc), low state rotational quantum number (J, Ka, Kc), etc.

[0112] For the spectral observation data corresponding to each interstellar compound molecule, the explanatory information corresponding to the interstellar compound molecule can be determined, and the spectral observation data of each interstellar compound molecule can be associated with the corresponding explanatory information through a relational table or index in the database, to ensure that users can easily find the explanatory information corresponding to specific spectral observation data when querying.

[0113] Furthermore, the associated molecular spectrum observation data and interpretation information are added to the initial database as molecular spectrum basic information. Through this process, the initial database is expanded to an interstellar molecular spectrum database containing molecular spectrum observation data and interpretation information. This database not only contains the characteristic information of molecules, but also contains detailed information about the spectral characteristics of these molecules, providing rich data resources for scientific research and application, and at the same time, providing basic raw reasoning data for further reasoning analysis.

[0114] The above is a data query method based on the interstellar molecular spectrum database provided in the embodiment of this specification. Based on the same idea, this specification also provides corresponding devices, storage media and electronic devices.

[0115] Figure 2 A schematic diagram of a data query device based on an interstellar molecular spectrum database provided in an embodiment of this specification, the device comprising:

[0116] The determining means 200 is used to determine the compound molecule to be queried in response to the search information associated with the interstellar compound molecule input by the user;

[0117] The query device 202 is used to determine the basic query information corresponding to the compound molecule to be queried from a pre-created interstellar molecular spectrum database according to the compound molecule to be queried;

[0118] An analysis device 204 is used to infer the basic query information in response to the type of data to be calculated determined by the user, and determine the molecular spectrum theoretical data corresponding to the type of data to be calculated;

[0119] The returning device 206 is used to return the basic query information, the molecular spectrum theoretical data, and the reasoning process to the user.

[0120] Optionally, the query device 202 is specifically used to determine a database query request based on the compound molecules to be queried; based on the database query request, determine the molecular characteristic information and molecular spectrum basic information corresponding to the compound molecules to be queried from a pre-created interstellar molecular spectrum database as basic query information.

[0121] Optionally, the analysis device 204 is specifically used to determine the original reasoning data required for reasoning from the basic query information in response to the type of data to be calculated determined by the user; based on the original reasoning data, reasoning is performed through a mathematical library connected to the interstellar molecular spectrum database to determine the molecular spectrum theoretical data corresponding to the compound molecule to be queried.

[0122] Optionally, the determination device 200 is also used to obtain spectral data corresponding to each interstellar compound molecule in each data source; standardize the spectral data to determine the data to be stored in the interstellar molecular spectral database; store the data to be stored in a preset tree structure according to characteristic attributes of the information of each interstellar compound molecule contained in the data to be stored in each dimension, and determine the interstellar molecular spectral database.

[0123] Optionally, the determination device 200 is also used to determine, for each interstellar compound molecule, several spectral data corresponding to the interstellar compound molecule from each data source in the data to be stored as data to be judged; according to a preset judgment strategy, determine the correct data in the data to be judged as the first data corresponding to the interstellar compound molecule that needs to be stored in the interstellar molecule spectral database; according to a preset data format, clean the first data to determine the data to be stored that needs to be stored in the interstellar molecule spectral database.

[0124] Optionally, the determination device 200 is also used to store the molecular characteristic information in the data to be stored through a preset tree structure to determine the initial database; determine the interpretation information corresponding to the molecular spectrum observation data based on the molecular spectrum observation data corresponding to each interstellar compound molecule in the data to be stored; add the molecular spectrum observation data and the interpretation information as molecular spectrum basic information to the initial database to determine the interstellar molecular spectrum database.

[0125] Optionally, the characteristic attributes corresponding to each layer of data in the preset tree structure include at least: the atomic number, molecular weight and molecular structure of the interstellar compound molecules.

[0126] This specification also provides a computer-readable storage medium, wherein the storage medium stores a computer program, and when the computer program is executed by a processor, it can be used to perform the above Figure 1 A data query method based on the interstellar molecular spectrum database is provided.

[0127] based on Figure 1 The data query method based on the interstellar molecular spectrum database shown in the present specification also provides Figure 3 The structural diagram of the electronic device shown in FIG. Figure 3 At the hardware level, the electronic device includes a processor, an internal bus, a network interface, a memory, and a non-volatile memory, and may also include other hardware required for the business. The processor reads the corresponding computer program from the non-volatile memory into the memory and then runs it to achieve the above Figure 1 The data query method based on the interstellar molecular spectrum database.

[0128] Of course, in addition to software implementation, this specification does not exclude other implementation methods, such as logic devices or a combination of software and hardware, etc., that is to say, the executor of the following processing flow is not limited to each logic unit, but can also be hardware or logic devices.

[0129] In the 1990s, it was very clear whether the improvement of a technology was hardware improvement (for example, improvement of the circuit structure of diodes, transistors, switches, etc.) or software improvement (improvement of the method flow). However, with the development of technology, many improvements of the method flow today can be regarded as direct improvements of the hardware circuit structure. Designers almost always obtain the corresponding hardware circuit structure by programming the improved method flow into the hardware circuit. Therefore, it cannot be said that the improvement of a method flow cannot be implemented with hardware entity modules. For example, a programmable logic device (PLD) (such as a field programmable gate array (FPGA)) is such an integrated circuit whose logical function is determined by the user's programming of the device. Designers can "integrate" a digital system on a PLD by programming it themselves, without having to ask chip manufacturers to design and make dedicated integrated circuit chips. Moreover, nowadays, instead of manually making integrated circuit chips, this kind of programming is mostly implemented by "logic compiler" software, which is similar to the software compiler used when developing and writing programs, and the original code before compilation must also be written in a specific programming language, which is called hardware description language (HDL). There is not only one kind of HDL, but many kinds, such as ABEL (Advanced Boolean Expression Language), AHDL (Altera Hardware Description Language), Confluence, CUPL (Cornell University Programming Language), HDCal, JHDL (Java Hardware Description Language), Lava, Lola, MyHDL, PALASM, RHDL (Ruby Hardware Description Language), etc. The most commonly used ones are VHDL (Very-High-Speed ​​Integrated Circuit Hardware Description Language) and Verilog. Those skilled in the art should also know that it is only necessary to program the method flow slightly in the above-mentioned hardware description languages ​​and program it into the integrated circuit, and then it is easy to obtain the hardware circuit that implements the logic method flow.

[0130] The controller may be implemented in any suitable manner, for example, the controller may take the form of a microprocessor or processor and a computer-readable medium storing a computer-readable program code (e.g., software or firmware) executable by the (micro)processor, a logic gate, a switch, an application-specific integrated circuit (ASIC), a programmable logic controller, and an embedded microcontroller, examples of which include but are not limited to the following microcontrollers: ARC 625D, Atmel AT91SAM, Microchip PIC18F26K20, and Silicone Labs C8051F320, and the memory controller may also be implemented as part of the control logic of the memory. It is also known to those skilled in the art that, in addition to implementing the controller in a purely computer-readable program code manner, the controller may be implemented in the form of a logic gate, a switch, an application-specific integrated circuit, a programmable logic controller, and an embedded microcontroller by logically programming the method steps. Therefore, such a controller may be considered as a hardware component, and the devices for implementing various functions included therein may also be considered as structures within the hardware component. Or even, the devices for implementing various functions may be considered as both software modules for implementing the method and structures within the hardware component.

[0131] The systems, devices, modules or units described in the above embodiments may be implemented by computer chips or entities, or by products with certain functions. A typical implementation device is a computer. Specifically, the computer may be, for example, a personal computer, a laptop computer, a cellular phone, a camera phone, a smart phone, a personal digital assistant, a media player, a navigation device, an email device, a game console, a tablet computer, a wearable device, or a combination of any of these devices.

[0132] For the convenience of description, the above device is described in various units according to their functions. Of course, when implementing this specification, the functions of each unit can be implemented in the same or multiple software and / or hardware.

[0133] Those skilled in the art will appreciate that the embodiments of this specification may be provided as methods, systems, or computer program products. Therefore, this specification may take the form of a complete hardware embodiment, a complete software embodiment, or an embodiment combining software and hardware. Moreover, this specification may take the form of a computer program product implemented on one or more computer-usable storage media (including but not limited to disk storage, CD-ROM, optical storage, etc.) containing computer-usable program code.

[0134] This specification is described with reference to the flowcharts and / or block diagrams of the methods, devices (systems), and computer program products according to the embodiments of this specification. It should be understood that each process and / or block in the flowchart and / or block diagram, as well as the combination of processes and / or blocks in the flowchart and / or block diagram, can be implemented by computer program instructions. These computer program instructions can be provided to a processor of a general-purpose computer, a special-purpose computer, an embedded processor, or other programmable data processing device to produce a machine, so that the instructions executed by the processor of the computer or other programmable data processing device generate instructions for implementing the processes in the flowchart and / or block diagram. Figure 1 A process or multiple processes and / or boxes Figure 1 A device that provides the functions specified in a block or multiple blocks.

[0135] These computer program instructions may also be stored in a computer-readable memory capable of directing a computer or other programmable data processing device to operate in a specific manner, so that the instructions stored in the computer-readable memory produce an article of manufacture comprising an instruction device, which implements the process Figure 1 A process or multiple processes and / or boxes Figure 1 A function specified in one or more boxes.

[0136] These computer program instructions can also be loaded onto a computer or other programmable data processing device so that a series of operating steps are executed on the computer or other programmable device to produce a computer-implemented process, thereby providing instructions for implementing the process. Figure 1 A process or multiple processes and / or boxes Figure 1 The steps for the functions specified in one or more boxes.

[0137] In a typical configuration, a computing device includes one or more processors (CPU), input / output interfaces, network interfaces, and memory.

[0138] The memory may include non-permanent storage in a computer-readable medium, random access memory (RAM) and / or non-volatile memory in the form of read-only memory (ROM) or flash RAM. The memory is an example of a computer-readable medium.

[0139] Computer readable media include permanent and non-permanent, removable and non-removable media that can be implemented by any method or technology to store information. Information can be computer readable instructions, data structures, program modules or other data. Examples of computer storage media include, but are not limited to, phase change memory (PRAM), static random access memory (SRAM), dynamic random access memory (DRAM), other types of random access memory (RAM), read-only memory (ROM), electrically erasable programmable read-only memory (EEPROM), flash memory or other memory technology, compact disk read-only memory (CD-ROM), digital versatile disk (DVD) or other optical storage, magnetic cassettes, magnetic tape magnetic disk storage or other magnetic storage devices or any other non-transmission media that can be used to store information that can be accessed by a computing device. As defined herein, computer readable media does not include temporary computer readable media (transitory media), such as modulated data signals and carrier waves.

[0140] It should also be noted that the terms "include", "comprises" or any other variations thereof are intended to cover non-exclusive inclusion, so that a process, method, commodity or device including a series of elements includes not only those elements, but also other elements not explicitly listed, or also includes elements inherent to such process, method, commodity or device. In the absence of more restrictions, the elements defined by the sentence "comprises a ..." do not exclude the existence of other identical elements in the process, method, commodity or device including the elements.

[0141] It should be understood by those skilled in the art that the embodiments of this specification may be provided as methods, systems or computer program products. Therefore, this specification may take the form of a complete hardware embodiment, a complete software embodiment or an embodiment combining software and hardware. Moreover, this specification may take the form of a computer program product implemented on one or more computer-usable storage media (including but not limited to disk storage, CD-ROM, optical storage, etc.) containing computer-usable program code.

[0142] This specification may be described in the general context of computer-executable instructions executed by a computer, such as program modules. Generally, program modules include routines, programs, objects, components, data structures, etc. that perform specific tasks or implement specific abstract data types. This specification may also be practiced in distributed computing environments where tasks are performed by remote processing devices connected through a communication network. In a distributed computing environment, program modules may be located in local and remote computer storage media including storage devices.

[0143] Each embodiment in this specification is described in a progressive manner, and the same or similar parts between the embodiments can be referred to each other, and each embodiment focuses on the differences from other embodiments. In particular, for the system embodiment, since it is basically similar to the method embodiment, the description is relatively simple, and the relevant parts can be referred to the partial description of the method embodiment.

[0144] The above description is only an embodiment of the present specification and is not intended to limit the present specification. For those skilled in the art, the present specification may have various changes and variations. Any modification, equivalent replacement, improvement, etc. made within the spirit and principle of the present specification shall be included in the scope of the claims of the present specification.

Claims

1. A data query method based on an interstellar molecular spectrum database, characterized in that: The method comprises: In response to search information associated with interstellar compound molecules input by a user, determining the compound molecules to be queried, the search information including at least one of the number, chemical formula, number of atoms, molecular weight, and molecular structure of the compound molecules; According to the compound molecule to be queried, basic query information corresponding to the compound molecule to be queried is determined from a pre-created interstellar molecular spectrum database, wherein the basic query information includes molecular feature information and molecular spectrum basic information; In response to the type of data to be calculated determined by the user, the basic query information is inferred to determine the molecular spectrum theoretical data corresponding to the type of data to be calculated, wherein the type of data to be calculated is the intrinsic spectral constant of the molecular spectrum corresponding to the molecule of the compound to be queried; The basic query information, the molecular spectrum theoretical data, and the reasoning process are returned to the user.

2. The method according to claim 1, characterized in that Reasoning the basic query information specifically includes: In response to the type of data to be calculated determined by the user, determining original reasoning data required for reasoning from the basic query information; According to the original reasoning data, reasoning is performed through a mathematical library connected to the interstellar molecular spectrum database to determine the molecular spectrum theoretical data corresponding to the compound molecule to be queried.

3. The method according to claim 1, characterized in that Pre-created interstellar molecular spectral database, including: Obtain the spectral data corresponding to each interstellar compound molecule in each data source; Performing standardization processing on the spectral data to determine the data to be stored in the interstellar molecular spectral database; According to the characteristic attributes of the information of each interstellar compound molecule contained in the data to be stored in each dimension, the data to be stored is stored through a preset tree structure to determine an interstellar molecule spectrum database.

4. The method according to claim 3, characterized in that The spectral data is standardized to determine the data to be stored in the interstellar molecular spectral database, specifically including: For each interstellar compound molecule, determining a number of spectral data of the interstellar compound molecule corresponding to each data source in the data to be stored as data to be determined; According to a preset judgment strategy, the correct data in the data to be judged is determined as the first data corresponding to the interstellar compound molecule and required to be stored in the interstellar molecule spectrum database; According to a preset data format, the first data is cleaned to determine the data to be stored in the interstellar molecular spectrum database.

5. The method according to claim 3, characterized in that The data to be stored is stored through a preset tree structure to determine an interstellar molecular spectrum database, specifically including: The molecular feature information in the data to be stored is stored by using a preset tree structure to determine an initial database; Determining interpretation information corresponding to the molecular spectrum observation data according to the molecular spectrum observation data corresponding to each interstellar compound molecule in the data to be stored; The molecular spectrum observation data and the interpretation information are added to the initial database as molecular spectrum basic information to determine the interstellar molecular spectrum database.

6. The method according to claim 3, characterized in that The characteristic attributes corresponding to each layer of data in the preset tree structure include at least: the atomic number, molecular weight and molecular structure of the interstellar compound molecules.

7. A data query device based on an interstellar molecular spectrum database, characterized in that: The device comprises: A determination device, for determining the compound molecule to be queried in response to search information associated with the interstellar compound molecule input by the user, wherein the search information includes at least one of the number, chemical formula, number of atoms, molecular weight, and molecular structure of the compound molecule; A query device, used for determining basic query information corresponding to the compound molecule to be queried from a pre-created interstellar molecular spectrum database according to the compound molecule to be queried, wherein the basic query information includes molecular feature information and molecular spectrum basic information; An analysis device, for inferring the basic query information in response to the type of data to be calculated determined by the user, and determining the molecular spectrum theoretical data corresponding to the type of data to be calculated, wherein the type of data to be calculated is the spectral constant inherent in the molecular spectrum corresponding to the molecule of the compound to be queried; The returning device is used to return the basic query information, the molecular spectrum theoretical data, and the reasoning process to the user.

8. A computer-readable storage medium, characterized in that: The storage medium stores a computer program, and when the computer program is executed by a processor, the method according to any one of claims 1 to 6 is implemented.

9. An electronic device comprising a memory, a processor, and a computer program stored in the memory and executable on the processor, characterized in that: When the processor executes the program, the method described in any one of claims 1 to 6 is implemented.

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