A molecular reaction path display method, device, equipment and medium

Abstract

The application provides a molecular reaction path display method, device, equipment and medium, which effectively solves the problem that current molecular reaction path cannot be quickly analyzed. The method comprises the following steps: constructing a molecular reaction adjacency matrix based on a plurality of molecular structures contained in a target material corresponding to a target molecule in a molecular refining process; judging the reaction state of the target material based on the molecular reaction adjacency matrix and a reaction depth parameter, so as to screen the target material based on the reaction state to obtain a target reaction material; controlling the target reaction material to move to a next container to continue the reaction, and recording movement data and a movement path generated in the movement process; establishing a molecular reaction network based on the movement path and the movement data, so as to display the reaction path of the target molecule in the target material in the molecular reaction system based on the molecular reaction network.

Description

Technical Field

[0001] This application relates to the field of oil refining and chemical process simulation technology, and more specifically, to a method, apparatus, equipment, and medium for demonstrating molecular reaction pathways. Background Technology

[0002] To facilitate the smooth development and implementation of molecular refining technology, numerous simulation systems based on this technology now exist in the refining industry. For example, the Chinese invention patent titled "A Method and Device for Constructing a Molecular-Level Refining Process Model, and Storage Medium," published by Wang Hangzhou, Ren Junge, and Xu Wenqing of Dushanzi Petrochemical Co., Ltd. (patent authorization number CN116013425B), trains a molecular composition analytical model based on known crude oil properties and their corresponding molecular composition. It then uses product prediction to train a secondary processing device, designing and optimizing the model to complete the construction of a molecular-level refining model. Another example is the Chinese invention patent titled "A Method for Constructing a Molecular-Level Petroleum Processing Process Full-Process Model Based on a Structure-Oriented Lumped Method," published by Liu Jichang, Qin Xinglong, and Ye Lei of East China University of Science and Technology and Shihezi University (patent publication number CN117976071A), which constructs a molecular-level refining model to predict the distribution of products in the molecular-level petroleum processing process.

[0003] At the microscopic level, it is often necessary to calculate the transfer and transformation of a specific type of molecule in actual equipment during the oil refining process. This is to understand the generation, movement, and disappearance of specific molecules under different equipment and processes, facilitating mechanistic research at the microscopic molecular level and further enabling adjustments to molecular reaction rules and optimization of reaction models. Directly using a specific type of molecule as raw material for model prediction calculations can quickly obtain the transfer and transformation of that molecule, but it cannot obtain the generation of that type of molecule within the entire model, easily leading to missing analytical data and incomplete analysis. Given the large number of molecules and complex reactions throughout the entire process, how to characterize molecular reaction pathways under a full molecular data model and achieve rapid analysis of molecular reaction pathways is a problem that needs to be solved. Summary of the Invention

[0004] In view of this, the purpose of this application is to provide a method, apparatus, device and medium for displaying molecular reaction pathways, which effectively solves the problem that it is currently impossible to achieve rapid analysis of molecular reaction pathways.

[0005] In a first aspect, embodiments of this application provide a method for illustrating molecular reaction pathways, applied to a molecular reaction system, the molecular reaction system comprising multiple containers, the method comprising:

[0006] A set of material molecules is constructed based on the target molecule in the molecular refining process, which contains multiple molecules in the target material. A molecular reaction adjacency matrix is ​​then constructed based on the set of material molecules. The target material includes multiple molecules and corresponding generated molecules.

[0007] The reaction state of the target material in the target container is determined based on the molecular reaction adjacency matrix and reaction depth parameter, and the target material is screened based on the reaction state to obtain the target reactive material;

[0008] The target reactant is controlled to move to the next container to continue the reaction, and the movement data and movement path generated during the movement are recorded.

[0009] A molecular reaction network is established based on the movement path and the movement data to demonstrate the reaction path of the target molecules in the target material in the molecular reaction system.

[0010] In conjunction with the first aspect, embodiments of this application provide a first possible implementation of the first aspect, wherein establishing a molecular reaction network based on the movement path and the movement data includes:

[0011] The movement path and its multiple containers are registered on a directed graph to obtain the connections between nodes in the directed graph.

[0012] The directed graph determines the direction of the connections between the nodes based on the movement data, thus obtaining a molecular reaction network in the form of a directed graph.

[0013] In conjunction with the first aspect, embodiments of this application provide a second possible implementation of the first aspect, wherein, after establishing a molecular reaction network based on the movement path and the movement data to demonstrate the reaction path of the target molecule in the target material in the molecular reaction system based on the molecular reaction network, the implementation includes:

[0014] Retrieve the material molecular composition data corresponding to the target molecule from the set of material molecules; the material molecular composition data includes the target molecule and its corresponding mass fraction.

[0015] The mass fraction is processed and the total flow rate on the corresponding line is used to obtain the single flow rate of the target molecule, so as to obtain the conversion rate of the target molecule between different containers based on the single flow rate.

[0016] In conjunction with the first aspect, this application provides a third possible implementation of the first aspect, wherein processing the mass fraction and the total flow rate on the corresponding connection line to obtain the single flow rate of the target molecule, and obtaining the conversion rate of the target molecule between different containers based on the single flow rate, includes:

[0017] The total flow rate of the input connections and the total flow rate of the output connections are calculated based on the individual flow rates of the target container at the input and output connections, as well as the number of input and output connections.

[0018] The conversion rate of the target molecules in the target container is obtained by calculating the total flow rate of the input connection and the total flow rate of the output connection.

[0019] In conjunction with the first aspect, this application provides a fourth possible implementation of the first aspect, wherein the directed graph determines the direction of the connections between nodes based on the movement data to obtain a molecular reaction network in the form of a directed graph, including:

[0020] The molecular reaction network is depth-traversed through multiple containers, and the number of times each container is visited during the depth-traversal is recorded, so as to determine whether the molecular reaction network has a ring structure based on the number of visits.

[0021] If not, the movement path of the target molecule is determined based on the multiple containers in which the target molecule is located.

[0022] In conjunction with the first aspect, this application provides a fifth possible implementation of the first aspect, wherein constructing a molecular reaction adjacency matrix based on the set of material molecules includes:

[0023] A molecular correlation matrix is ​​established based on all molecules in the material molecule set, and the elements in the molecular correlation matrix are determined by combining the pre-acquired molecular reaction data.

[0024] Delete the rows and columns containing molecules that have not reacted in the molecular correlation matrix to obtain the molecular reaction adjacency matrix.

[0025] In conjunction with the first aspect, this application provides a sixth possible implementation of the first aspect, wherein determining the reaction state of the target material in the target container based on the molecular reaction adjacency matrix and the reaction depth parameter includes:

[0026] Based on the row and column of the target molecule in the molecular reaction adjacency matrix, determine the reaction depth parameter corresponding to the target molecule;

[0027] The reaction state of the target molecule is inferred by using the molecular reaction adjacency matrix and the reaction depth parameter.

[0028] Secondly, embodiments of this application provide a molecular reaction pathway display device, applied to a molecular reaction system, the molecular reaction system including multiple containers, the device including:

[0029] The acquisition module is used to construct a material molecule set based on the multiple molecules contained in the target material corresponding to the target molecule in the molecular refining process, and to construct a molecular reaction adjacency matrix based on the material molecule set; the target material includes multiple molecules and corresponding generated molecules;

[0030] The screening module is used to determine the reaction state of the target material in the target container based on the molecular reaction adjacency matrix and the reaction depth parameter, so as to screen the target material based on the reaction state to obtain the target reaction material;

[0031] The moving module is used to control the target reactant to move to the next container to continue the reaction, and to record the moving data and moving path generated during the moving process;

[0032] The display module is used to establish a molecular reaction network based on the movement path and the movement data, so as to display the reaction path of the target molecule in the target material in the molecular reaction system based on the molecular reaction network.

[0033] Thirdly, embodiments of this application provide an electronic device, including: a processor, a memory, and a bus. The memory stores machine-readable instructions executable by the processor. When the electronic device is running, the processor communicates with the memory via the bus. When the machine-readable instructions are executed by the processor, they perform the steps of any of the molecular reaction path representation methods described above.

[0034] Fourthly, embodiments of this application provide a computer-readable storage medium storing a computer program, which, when executed by a processor, performs the steps of any of the molecular reaction path representation methods described above.

[0035] This application provides a method for displaying molecular reaction pathways, applied to a molecular reaction system comprising multiple containers. The method first constructs a set of material molecules based on the multiple molecules contained in the target material corresponding to the target molecule in the molecular refining process, and then constructs a molecular reaction adjacency matrix based on this set. The target material includes multiple molecules and corresponding generating molecules; the set of material molecules includes the target molecule. Next, based on the molecular reaction adjacency matrix and reaction depth parameters, the reaction state of the target material in the target container is determined, and the target material is screened based on the reaction state to obtain the target reaction material. Then, the target reaction is controlled. The material is moved to the next container to continue the reaction, and the movement data and movement path generated during the movement are recorded. Finally, a molecular reaction network is established based on the movement path and the movement data to display the reaction path of the target molecule in the target material in the molecular reaction system. This solves the current problem of not being able to quickly analyze molecular reaction paths. The movement data and movement path generated by the target material where the target molecule is located ensure the accuracy and reliability of the displayed reaction path. It also makes it easy to obtain the molecular transformation status in the molecular reaction network, avoiding the existence of data loss, and thus ensuring a fast, efficient and comprehensive analysis of molecular transfer and transformation. Attached Figure Description

[0036] To more clearly illustrate the technical solutions of the embodiments of this application, the accompanying drawings used in the embodiments will be briefly introduced below. It should be understood that the following drawings only show some embodiments of this application and should not be regarded as a limitation of the scope. For those skilled in the art, other related drawings can be obtained based on these drawings without creative effort.

[0037] Figure 1 A flowchart illustrating the first molecular reaction pathway demonstration method provided in this application embodiment is shown;

[0038] Figure 2 A schematic diagram of a molecular reaction network provided in an embodiment of this application is shown;

[0039] Figure 3 A schematic diagram illustrating the molecular transformation provided in an embodiment of this application is shown;

[0040] Figure 4 This paper shows a schematic diagram of the structure of the first molecular reaction pathway demonstration device provided in an embodiment of this application;

[0041] Figure 5 A schematic diagram of the structure of an electronic device provided in an embodiment of this application is shown. Detailed Implementation

[0042] To make the objectives, technical solutions, and advantages of the embodiments of this application clearer, the technical solutions of the embodiments of this application will be clearly and completely described below with reference to the accompanying drawings. It should be understood that the accompanying drawings in this application are for illustrative and descriptive purposes only and are not intended to limit the scope of protection of this application. Furthermore, it should be understood that the schematic drawings are not drawn to scale. The flowcharts used in this application illustrate operations implemented according to some embodiments of this application. It should be understood that the operations in the flowcharts may not be implemented in sequence, and steps without logical contextual relationships may be reversed or implemented simultaneously. In addition, those skilled in the art, guided by the content of this application, may add one or more other operations to the flowcharts, or remove one or more operations from the flowcharts.

[0043] Furthermore, the described embodiments are merely some, not all, of the embodiments of this application. The components of the embodiments of this application described and illustrated herein can typically be arranged and designed in various different configurations. Therefore, the following detailed description of the embodiments of this application provided in the accompanying drawings is not intended to limit the scope of the claimed application, but merely to illustrate selected embodiments of the application. All other embodiments obtained by those skilled in the art based on the embodiments of this application without inventive effort are within the scope of protection of this application.

[0044] It should be noted that the term "comprising" will be used in the embodiments of this application to indicate the presence of the features declared thereafter, but does not exclude the addition of other features.

[0045] At the microscopic level, it is often necessary to calculate the transfer and transformation of a specific type of molecule in the actual equipment during the oil refining process. However, while directly using a specific type of molecule as raw material for model prediction calculations can quickly obtain the transfer and transformation of that molecule, it cannot obtain the generation of that type of molecule in the entire model, which can easily lead to missing analytical data and incomplete analysis. Moreover, the entire process involves numerous molecules and complex reactions. How to characterize molecular reaction pathways under a full molecular data model and achieve rapid analysis of molecular reaction pathways is a problem that needs to be solved.

[0046] Based on this, embodiments of this application provide a method, apparatus, device, and medium for displaying molecular reaction pathways, which are described below through embodiments.

[0047] Example 1

[0048] To facilitate understanding of this embodiment, a method for illustrating a molecular reaction pathway disclosed in this application will first be described in detail. For example... Figure 1The flowchart shown illustrates a method for illustrating molecular reaction pathways. This application provides a method for illustrating molecular reaction pathways, applied to a molecular reaction system comprising multiple containers. The method includes:

[0049] S101. Construct a material molecule set based on the multiple molecules contained in the target material corresponding to the target molecule in the molecular refining process, and construct a molecular reaction adjacency matrix based on the material molecule set; the target material includes multiple molecules and corresponding generated molecules.

[0050] S102. Based on the molecular reaction adjacency matrix and reaction depth parameter, determine the reaction state of the target material in the target container, and screen the target material based on the reaction state to obtain the target reaction material;

[0051] S103. Control the target reactant to move to the next container to continue the reaction, and record the movement data and movement path generated during the movement.

[0052] S104. Establish a molecular reaction network based on the movement path and the movement data, so as to display the reaction path of the target molecule in the target material in the molecular reaction system based on the molecular reaction network.

[0053] The molecular reaction pathway visualization method described in this application is based on intelligent devices such as host computers, computers, servers, etc., which are capable of data processing and data molecules. That is, steps S101-S104 of this application are all performed under the control of intelligent devices such as host computers, computers, servers, etc., which are capable of data processing and data molecules. The following description takes the host computer as an example.

[0054] In step S101, the target molecule is the molecule that needs to be displayed throughout the entire refining process. The molecule can be a specific hydrocarbon, alcohol, ester, or other chemical, depending on the specific display requirements. The host machine identifies multiple molecules contained in the target material corresponding to the target molecule in the molecular refining process and constructs a material molecule set based on the identified multiple molecules. All molecules are included in the material. In the target container, the target material is the material that contains the target molecule. Since the container is the device for the target material to react, the target container is a container or device that contains the target material. The target material also contains generating molecules, which are the molecules present in the reactants produced by the target molecule during the reaction process. The molecules in the material molecule set all exist in the form of SOL, and the same molecule in the material molecule set is unique, so as to reduce the number of molecules that need to be stored in the material molecule set. A molecular reaction adjacency matrix is ​​constructed based on multiple molecules in the material molecule set according to the reaction rules to reflect the connection between multiple molecules in the material molecule set. As new chemical reaction mechanisms and experimental data emerge, the material molecule set and molecular reaction adjacency matrix need to be continuously updated and optimized.

[0055] In a specific implementation of step S101, one embodiment is as follows: constructing a molecular reaction adjacency matrix based on the set of material molecules includes:

[0056] S1011. Establish a molecular correlation matrix based on all molecules in the material molecule set, and determine the elements in the molecular correlation matrix in combination with the pre-acquired molecular reaction data;

[0057] S1012. Delete the rows and columns containing molecules that have not reacted in the molecular correlation matrix to obtain the molecular reaction adjacency matrix.

[0058] In steps S1011-S1012, assuming there are N molecules in the material molecule set, an N*N molecular correlation matrix is ​​constructed based on the entire material molecule set. Combining this matrix with molecular reaction data, the element Aij in the molecular correlation matrix is ​​determined. The molecular reaction data represents the generation and consumption of the molecule, including the corresponding reaction rules, rate constants, etc., specifically defined as follows:

[0059] If i≠j, no reaction occurs between molecule i and molecule j, then Aij=0;

[0060] If i≠j, and a reaction occurs between molecule i and molecule j, then Aij=1;

[0061] If i == j, then Aii = 0;

[0062] To reduce the analytical complexity, the first step is to identify unreacted molecules: Calculate the row sum and column sum of a molecule in the molecular correlation matrix. A row sum of 0 indicates that the molecule did not undergo a molecular reaction to generate other molecules; a column sum of 0 indicates that no other molecular reaction resulted in the molecule. If the sum of both rows and columns is 0, it means that the molecule neither generated other molecules nor was generated by any other molecules, thus classifying it as an unreacted molecule. The rows and columns containing unreacted molecules are then removed from the molecular correlation matrix, resulting in the asymmetric matrix, which is the molecular reaction adjacency matrix A, as shown in Table 1. In Table 1, the rows in the molecular reaction adjacency matrix A represent reaction paths where the target molecule is the reactant, and the columns represent reaction paths where the target molecule is the product.

[0063] Table 1. Adjacency matrix A of molecular reactions.

[0064] a b c ]]> ​ d e f h a 0 1 0 1 0 0 0 b 0 0 1 0 0 0 0 c 0 0 0 0 0 0 1 d 0 0 0 0 0 0 0 e 0 1 0 0 0 0 0 f 1 0 0 0 0 0 0 h 0 0 0 0 0 0 0

[0065] In step S102, during the molecular reaction, influenced by factors such as time, reaction conditions, and catalysts, the target material corresponding to the target molecule exists in different states within the target container. One state is a stable state where no further chemical reaction occurs, and the other is a transition state where a chemical reaction continues to occur, generating new molecules. The host computer then determines the reaction state of the target material in the target container based on the molecular reaction adjacency matrix A and the reaction depth parameters. These reaction depth parameters typically include reaction conversion rate, reaction rate, and reaction time, which can be obtained through experimental measurement or model prediction. The reaction depth parameter within the apparatus determines the reaction state of the target molecules, including the target material, in the target container, and screens the target material so that the host can screen the target material based on the reaction state to obtain the target reactive material. That is, the stable target material that can continue to undergo chemical reaction in this container is screened out as the target reactive material. When the target material corresponding to the target molecule is in a transition state, it cannot be moved to the next container to continue the reaction, while when it is in a stable state, it can be moved to the next container to react. Under artificial control, some target materials in the transition state can also be moved to the next container to react.

[0066] In a specific implementation of step S102, one embodiment is as follows: determining the reaction state of the target material in the target container based on the molecular reaction adjacency matrix and reaction depth parameter includes:

[0067] S1021. Based on the row and column of the target molecule in the molecular reaction adjacency matrix, determine the reaction depth parameter corresponding to the target molecule;

[0068] S1022. The reaction state of the target molecule is inferred by the molecular reaction adjacency matrix and the reaction depth parameter.

[0069] In steps S1021-S1022, the reaction depth parameter n corresponding to the target molecule is determined by the rows and columns of the target molecule in the molecular reaction adjacency matrix, i.e., the molecular reaction adjacency matrix A shown in Table 1. The reaction depth parameter is obtained based on the reaction of the target material corresponding to the target molecule. Different rows and columns correspond to different reaction depth parameters n. Based on the molecular reaction adjacency matrix A, A is calculated... n The reaction formation of molecules at a reaction depth of n can be obtained, when A n =A n+1 If the reaction is positive, it indicates that the molecule is in a stable state. In this case, the host computer infers that the target material corresponding to the target molecule is in a stable state. Otherwise, the host computer infers that the target material corresponding to the target molecule is in a transition state.

[0070] In step S103, after determining the reaction state of the target material corresponding to the target molecule and screening out the target reactant, the host controls the target reactant to be transferred from the current container to the next container via appropriate transfer equipment such as pumps, pipelines, and conveyor belts to continue the reaction. During the transfer, the host ensures that parameters such as the flow rate, speed, and pressure of the target reactant are within the control range to avoid loss of the target reactant or safety accidents. After the target reactant enters the next container, the host adjusts the temperature, pressure, stirring speed, and other conditions of the container according to the reaction requirements, and records the movement data and movement path generated during the transfer. The movement data may include the flow rate, speed, pressure, temperature of the target reactant, and the status information of the next container. The movement path is the path from the target container to the next container, which is equivalent to a line between points.

[0071] In step S104, the host computer identifies the reactions of the target molecules in different containers based on the movement paths and movement data generated by the target material and the target reactants. It associates these reactions with the movement paths to form a preliminary molecular reaction network framework, and establishes the molecular reaction network using the movement data. Figure 2As shown, nodes in the molecular reaction network represent molecules, edges represent molecular reactions between nodes, and directions indicate the flow from reactants to products. A suitable visualization tool, such as Cytoscape or Graphviz, can be selected to display the reaction paths of target molecules in the target material within the molecular reaction system. To improve visualization and enhance data intuitiveness, personalized settings or interactions can be implemented. For example, node color represents molecular class attributes; node size represents molecular content or molecular in / out degree; edge color represents the corresponding molecular reaction rule type; edge length represents the molecular reaction rate constant; and mouse hover and click enable filtering, highlighting, etc.

[0072] The molecular reaction network can be linked to a molecular information database to view molecular properties and structural information; the molecular reaction network can be linked to a molecular reaction rule database to view molecular reaction rules and assist in rule improvement and modification; the molecular reaction network can be linked to a material information database to view product molecule information and assist in product prediction and optimization; the molecular reaction network tracks key molecules and key structural units, such as element S, to facilitate optimization of device product quality.

[0073] In a specific implementation of step S104, one embodiment is as follows: establishing a molecular reaction network based on the movement path and the movement data includes:

[0074] S10411. Control the movement path and multiple containers of the movement path to register on the directed graph, and obtain the connections between nodes on the directed graph;

[0075] S10412. The directed graph confirms the direction of the connections between the nodes based on the movement data, thereby obtaining a molecular reaction network in the form of a directed graph.

[0076] In steps S10411-S10412, the host controls the registration of the movement path and multiple containers along the movement path on a directed graph. The target container and the next container then become nodes on the directed graph. During registration, the target container is assigned a unique ID to distinguish it from other containers. The movement path between the target container and the next container becomes a connection between nodes. Each connection should have an upstream node and a downstream node to represent a directed connection. Based on the upstream and downstream nodes of the connection, a directed graph can be generated using all the nodes and connections. The directed graph determines the direction of the connection between the nodes based on the movement data. That is, based on the movement data, the next node of a node can be obtained, thus obtaining a molecular reaction network in the form of a directed graph. Each connection represents a distillate material. Therefore, there may be multiple connections between two devices. For example, multiple connections may appear between container A and container B, and between container D and container E.

[0077] In a specific implementation of S104, another embodiment exists: after establishing a molecular reaction network based on the movement path and the movement data, and displaying the reaction path of the target molecule in the target material in the molecular reaction system based on the molecular reaction network, the following is included:

[0078] S10421. Retrieve material molecule composition data corresponding to the target molecule from the material molecule set; the material molecule composition data includes the target molecule and its corresponding mass fraction.

[0079] S10422. Process the mass fraction and the total flow rate on the corresponding line to obtain the single flow rate of the target molecule, so as to obtain the conversion rate of the target molecule between different containers based on the single flow rate.

[0080] In steps S10421-S10422, after the host computer establishes the directed graph molecular reaction network, it retrieves the material molecular composition data corresponding to the target molecule from the material molecule set. The material molecular composition data includes the target molecule in the SOL formula and its corresponding mass fraction. The host computer processes the mass fraction and the total flow rate on the corresponding connection to obtain the single flow rate of the target molecule. That is, the host computer multiplies the mass fraction by the total flow rate on the connection. Based on the single flow rate corresponding to the target container on the input and output connections, the conversion rate of the target molecule between different containers is obtained. The conversion rate refers to the increase or decrease in the flow rate of the target molecule within the target container. The reason for the conversion is that a chemical reaction occurs in the target container. When the molecule acts as a reactant, its flow rate decreases; when the molecule acts as a product, its flow rate increases. For each container, the molecular conversion status and values ​​can be plotted on the container, such as... Figure 3 As shown, the colored containers indicate the presence of molecular transformation. Containers with darker colors represent the target molecule as a reactant, and the flow rate decreases. Containers with lighter colors represent the target molecule as a product, and the flow rate increases. Among them, 125, 60, 25, 43, 14, and 57 are all moving data.

[0081] In a specific implementation of S10422, one embodiment is as follows: The process of processing the mass fraction and the total flow rate on the corresponding connection line to obtain the single flow rate of the target molecule, and then obtaining the conversion rate of the target molecule between different containers based on the single flow rate, includes:

[0082] S104221. Based on the single flow rate corresponding to the input connection and the output connection of the target container, and the number of input connection and output connection, calculate to obtain the total flow rate of the input connection and the total flow rate of the output connection.

[0083] S104222: Calculate the conversion rate of the target molecules in the target container based on the total flow rate of the input connection and the total flow rate of the output connection.

[0084] In steps S104221-S104222, the total flow rate of the input connections and the total flow rate of the output connections are calculated based on the single flow rate corresponding to the input and output connections of the target container, as well as the number of input and output connections. Based on the total flow rate of the input connections and the total flow rate of the output connections, the conversion rate of the target molecules in the target container is obtained using formula (1), as shown in formula (1) below:

[0085] Conversion rate = (1 - Input single-stream rate / Output single-stream rate) × 100% (1)

[0086] If the output flow rate is less than the input flow rate, it indicates that the target molecule is consumed (or partially converted into other molecules) within the container. If the output flow rate is greater than the input flow rate, it may indicate that target molecules from other sources have entered the container or that target molecules have been generated within the container. If there are multiple input / output connections, they need to be summed. The molecular conversion status is then obtained by subtracting the input flow rate from the output flow rate; a positive value indicates an increase, and a negative value indicates a decrease.

[0087] In the specific implementation of S104, there is another embodiment whereby the directed graph determines the direction of the connections between nodes based on the movement data, thereby obtaining a molecular reaction network in the form of a directed graph, including:

[0088] S10431. Perform a depth-first traversal of multiple containers in the molecular reaction network and record the number of times each container is accessed during the depth-first traversal, so as to determine whether the molecular reaction network has a ring structure based on the number of accesses.

[0089] S10432. If not, then determine the movement path of the target molecule based on the multiple containers in which the target molecule is located.

[0090] In steps S10431-S10432, after the host establishes the directed graph molecular reaction network, the movement of the target molecule can be calculated or inferred through the molecular reaction network. If a ring structure exists in the molecular reaction network, the calculated movement will be inaccurate. Therefore, the host performs a depth traversal of multiple containers in the molecular reaction network and records the number of times each container is accessed during the depth traversal. Based on the number of accesses, it is determined whether a ring structure exists in the molecular reaction network. That is, when the number of accesses of a certain container continues to increase and exceeds the total number of connections, it is determined that a ring structure exists in the molecular reaction network. If a ring structure exists, a special method is needed to calculate the molecular movement. If not, the method described in this application is still used to calculate the molecular movement to ensure the correctness of the molecular reaction network.

[0091] Example 2

[0092] This application also provides a molecular reaction pathway visualization device, such as... Figure 4 The diagram shows a block diagram of a molecular reaction path display device. This device performs functions corresponding to the steps of the aforementioned method for displaying a molecular reaction path on a terminal device. The device can be understood as a server component including a processor, applied to a molecular reaction system comprising multiple containers. The device includes:

[0093] The acquisition module 401 is used to construct a material molecule set based on the multiple molecules contained in the target material corresponding to the target molecule in the molecular refining process, and to construct a molecular reaction adjacency matrix based on the material molecule set; the target material includes multiple molecules and corresponding generated molecules.

[0094] The screening module 402 is used to determine the reaction state of the target material in the target container based on the molecular reaction adjacency matrix and the reaction depth parameter, so as to screen the target material based on the reaction state to obtain the target reaction material;

[0095] The moving module 403 is used to control the target reactant to move to the next container to continue the reaction, and to record the moving data and moving path generated during the moving process;

[0096] The display module 404 is used to establish a molecular reaction network based on the movement path and the movement data, so as to display the reaction path of the target molecule in the target material in the molecular reaction system based on the molecular reaction network.

[0097] In one feasible implementation, the display module includes:

[0098] The registration module is used to control the registration of the movement path and multiple containers of the movement path on the directed graph, and to obtain the connections between nodes on the directed graph.

[0099] The confirmation module is used to confirm the direction of the connections between the nodes in the directed graph based on the movement data, thereby obtaining a molecular reaction network in the form of a directed graph.

[0100] In one feasible implementation, the display module further includes:

[0101] The retrieval module is used to retrieve material molecular composition data corresponding to a target molecule from the material molecule set; the material molecular composition data includes the target molecule and its corresponding mass fraction.

[0102] The processing module is used to process the mass fraction and the total flow rate on the corresponding line to obtain the single flow rate of the target molecule, so as to obtain the conversion rate of the target molecule between different containers based on the single flow rate.

[0103] In one feasible implementation, the display module further includes:

[0104] The calculation module is used to calculate the total flow rate of the input connections and the total flow rate of the output connections based on the single flow rate of the target container corresponding to the input and output connections, as well as the number of input and output connections.

[0105] The calculation module is used to perform calculations based on the total flow rate of the input connection and the total flow rate of the output connection to obtain the conversion rate of the target molecules in the target container.

[0106] In one feasible implementation, the display module further includes:

[0107] The traversal module is used to perform a depth-traversal of multiple containers in the molecular reaction network and record the number of times each container is accessed during the depth-traversal, so as to determine whether the molecular reaction network has a ring structure based on the number of accesses.

[0108] The determination module is used to determine the movement path of the target molecule based on the multiple containers in which the target molecule is located if the condition is not met.

[0109] In one feasible implementation, the acquisition module includes:

[0110] A module is established to build a molecular correlation matrix based on all molecules in the material molecule set, and to determine the elements in the molecular correlation matrix in combination with pre-acquired molecular reaction data.

[0111] The deletion module is used to delete the rows and columns containing molecules that have not reacted in the molecular correlation matrix, thereby obtaining the molecular reaction adjacency matrix.

[0112] In one feasible implementation, the filtering module includes:

[0113] The judgment module is used to determine the reaction depth parameter corresponding to the target molecule based on the row and column of the target molecule in the molecular reaction adjacency matrix;

[0114] The inference module is used to infer the reaction state of the target molecule using the molecular reaction adjacency matrix and the reaction depth parameter.

[0115] Example 3

[0116] This application also provides an electronic device, such as Figure 5 As shown, it includes: a processor 501, a memory 502, and a bus 503. The memory 502 stores machine-readable instructions that can be executed by the processor 501. When the electronic device is running, the processor 501 and the memory 502 communicate through the bus 503. When the machine-readable instructions are executed by the processor 501, the steps of any of the molecular reaction path display methods described above are executed.

[0117] Example 4

[0118] This application also provides a computer-readable storage medium storing a computer program that, when executed by a processor, performs the steps of any of the methods for illustrating molecular reaction pathways.

[0119] Those skilled in the art will clearly understand that, for the sake of convenience and brevity, the specific working processes of the systems and devices described above can be referred to the corresponding processes in the method embodiments, and will not be repeated here. In the several embodiments provided in this application, it should be understood that the disclosed systems, devices, and methods can be implemented in other ways. The device embodiments described above are merely illustrative. For example, the division of modules is only a logical functional division, and in actual implementation, there may be other division methods. Furthermore, multiple modules or components can be combined or integrated into another system, or some features can be ignored or not executed. Another point is that the displayed or discussed mutual coupling or direct coupling or communication connection can be through some communication interfaces; the indirect coupling or communication connection of devices or modules can be electrical, mechanical, or other forms.

[0120] The modules described as separate components may or may not be physically separate. The components shown as modules may or may not be physical units; that is, they may be located in one place or distributed across multiple network units. Some or all of the units can be selected to achieve the purpose of this embodiment according to actual needs.

[0121] In addition, the functional units in the various embodiments of this application can be integrated into one processing unit, or each unit can exist physically separately, or two or more units can be integrated into one unit.

[0122] If the aforementioned functions are implemented as software functional units and sold or used as independent products, they can be stored in a processor-executable, non-volatile, computer-readable storage medium. Based on this understanding, the technical solution of this application, in essence, or the part that contributes to the prior art, or a portion of the technical solution, can be embodied in the form of a software product. This computer software product is stored in a storage medium and includes several instructions to cause a computer device (which may be a personal computer, a platform server, or a network device, etc.) to execute all or part of the steps of the methods described in the various embodiments of this application. The aforementioned storage medium includes various media capable of storing program code, such as USB flash drives, portable hard drives, ROM, RAM, magnetic disks, or optical disks.

[0123] The above are merely specific embodiments of this application, but the scope of protection of this application is not limited thereto. Any variations or substitutions that can be easily conceived by those skilled in the art within the scope of the technology disclosed in this application should be included within the scope of protection of this application. Therefore, the scope of protection of this application should be determined by the scope of the claims.

Claims

1. A method for demonstrating molecular reaction pathways, characterized in that, Applied to a molecular reaction system, the molecular reaction system comprising multiple containers, the method includes: A set of material molecules is constructed based on the target molecule in the molecular refining process, which contains multiple molecules in the target material. A molecular reaction adjacency matrix is ​​then constructed based on the set of material molecules. The target material includes multiple molecules and corresponding generated molecules. The reaction state of the target material in the target container is determined based on the molecular reaction adjacency matrix and reaction depth parameter, and the target material is screened based on the reaction state to obtain the target reactive material; The target reactant is controlled to move to the next container to continue the reaction, and the movement data and movement path generated during the movement are recorded. A molecular reaction network is established based on the movement path and the movement data to demonstrate the reaction path of the target molecules in the target material in the molecular reaction system.

2. The method according to claim 1, characterized in that, The establishment of the molecular reaction network based on the movement path and the movement data includes: The movement path and its multiple containers are registered on a directed graph to obtain the connections between nodes in the directed graph. The directed graph determines the direction of the connections between the nodes based on the movement data, thus obtaining a molecular reaction network in the form of a directed graph.

3. The method according to claim 1, characterized in that, The step of establishing a molecular reaction network based on the movement path and the movement data, and then displaying the reaction path of the target molecule in the target material in the molecular reaction system based on the molecular reaction network, includes: Retrieve the material molecular composition data corresponding to the target molecule from the set of material molecules; the material molecular composition data includes the target molecule and its corresponding mass fraction. The mass fraction is processed and the total flow rate on the corresponding line is used to obtain the single flow rate of the target molecule, so as to obtain the conversion rate of the target molecule between different containers based on the single flow rate.

4. The method according to claim 3, characterized in that, The process of processing the mass fraction and the total flow rate on the corresponding connection line to obtain the single flow rate of the target molecule, and obtaining the conversion rate of the target molecule between different containers based on the single flow rate, includes: The total flow rate of the input connections and the total flow rate of the output connections are calculated based on the individual flow rates of the target container at the input and output connections, as well as the number of input and output connections. The conversion rate of the target molecules in the target container is obtained by calculating the total flow rate of the input connection and the total flow rate of the output connection.

5. The method according to claim 2, characterized in that, The directed graph determines the direction of the connections between nodes based on the movement data, resulting in a directed graph-based molecular reaction network, including: The molecular reaction network is depth-traversed through multiple containers, and the number of times each container is visited during the depth-traversal is recorded, so as to determine whether the molecular reaction network has a ring structure based on the number of visits. If not, the movement path of the target molecule is determined based on the multiple containers in which the target molecule is located.

6. The method according to claim 1, characterized in that, The construction of the molecular reaction adjacency matrix based on the set of material molecules includes: A molecular correlation matrix is ​​established based on all molecules in the material molecule set, and the elements in the molecular correlation matrix are determined by combining the pre-acquired molecular reaction data. Delete the rows and columns containing molecules that have not reacted in the molecular correlation matrix to obtain the molecular reaction adjacency matrix.

7. The method according to claim 1, characterized in that, The determination of the reaction state of the target material in the target container based on the molecular reaction adjacency matrix and reaction depth parameter includes: Based on the row and column of the target molecule in the molecular reaction adjacency matrix, determine the reaction depth parameter corresponding to the target molecule; The reaction state of the target molecule is inferred by using the molecular reaction adjacency matrix and the reaction depth parameter.

8. A molecular reaction pathway display device, characterized in that, Applied to a molecular reaction system, the molecular reaction system comprising multiple containers, the apparatus comprising: The acquisition module is used to construct a material molecule set based on the multiple molecules contained in the target material corresponding to the target molecule in the molecular refining process, and to construct a molecular reaction adjacency matrix based on the material molecule set; the target material includes multiple molecules and corresponding generated molecules; The screening module is used to determine the reaction state of the target material in the target container based on the molecular reaction adjacency matrix and the reaction depth parameter, so as to screen the target material based on the reaction state to obtain the target reaction material; The moving module is used to control the target reactant to move to the next container to continue the reaction, and to record the moving data and moving path generated during the moving process; The display module is used to establish a molecular reaction network based on the movement path and the movement data, so as to display the reaction path of the target molecule in the target material in the molecular reaction system based on the molecular reaction network.

9. An electronic device, characterized in that, include: The device includes a processor, a memory, and a bus. The memory stores machine-readable instructions executable by the processor. When the electronic device is running, the processor communicates with the memory via the bus. When the machine-readable instructions are executed by the processor, they perform the steps of a molecular reaction path representation method as described in any one of claims 1 to 7.

10. A computer-readable storage medium, characterized in that, The computer-readable storage medium stores a computer program that, when executed by a processor, performs the steps of the molecular reaction pathway representation method as described in any one of claims 1 to 7.

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