Iterative algorithm-based chemical reaction data processing method and device and electronic equipment

Abstract

The invention provides a chemical reaction data processing method and device based on an iterative algorithm and electronic equipment, relates to the technical field of chemical engineering, and solves the technical problem of relatively low adaptability to automation of various chemical reactions. The method comprises the following steps: acquiring to-be-executed chemical synthesis data; executing a chemical synthesis process through a chemical synthesis hardware platform based on the chemical synthesis data, and transmitting a synthetic product output by the chemical synthesis process to a chemical characterization hardware platform through a material transportation hardware platform; carrying out characterization testing through the chemical characterization hardware platform based on the synthetic product to obtain a characterization testing result; and carrying out iterative analysis by utilizing an iterative algorithm based on the characterization test result, obtaining and outputting a feedback result for updating the process parameters, and transmitting the feedback result to the chemical synthesis hardware platform.

Description

Technical Field

[0001] The present application relates to the field of chemical engineering technology, and in particular to a chemical reaction data processing method, device and electronic equipment based on an iterative algorithm. Background Art

[0002] Currently, the ability to synthesize complex organic molecules is essential for the discovery and manufacture of functional compounds. Existing automation of chemical synthesis is limited to large-scale customized industrial processes, and laboratory R&D-scale synthesis is still mainly a manual process. Experimental synthesis and characterization platforms are mostly manually configured to suit the type of chemistry to be performed.

[0003] However, the prior art only mentions chemical automation instruments and chemical robots, which are designed only for specific functions of synthesis optimization and lack the whole process from the beginning to the end of synthesis, resulting in low adaptability to the automation of various chemical reactions. Summary of the invention

[0004] The object of the present invention is to provide a chemical reaction data processing method, device and electronic equipment based on an iterative algorithm to solve the technical problem of low adaptability to the automation of various chemical reactions.

[0005] In a first aspect, an embodiment of the present application provides a chemical reaction data processing method based on an iterative algorithm, characterized in that it is applied to a chemical experiment management system; the method comprises: Obtaining chemical synthesis data to be performed; Based on the chemical synthesis data, a chemical synthesis process is performed through a chemical synthesis hardware platform, and a synthesis product outputted from the chemical synthesis process is transmitted to a chemical characterization hardware platform through a material transport hardware platform; Based on the synthetic product, characterization test is performed through the chemical characterization hardware platform to obtain characterization test results; An iterative analysis is performed based on the characterization test results using an iterative algorithm to obtain and output feedback results for updating process parameters, and the feedback results are transmitted to the chemical synthesis hardware platform.

[0006] In a possible implementation, before performing iterative analysis based on the characterization test result by using an iterative algorithm to obtain and output a feedback result for updating the process parameters, the method further includes: Constructing experimental data of chemical synthesis based on the chemical synthesis data, determining a characterization method of the chemical synthesis and iteration parameters of a synthesis iteration algorithm, and outputting configuration requirement data related to the characterization method and the iteration parameters; Based on the configuration requirement data, the platform hardware configuration of the chemical synthesis hardware platform and the chemical characterization hardware platform is performed, and the synthesis hardware configuration and instruction configuration of the chemical synthesis process, the workflow configuration of the chemical characterization, the iterative algorithm configuration, the update parameter list and the path configuration are performed, and the program files related to the platform hardware configuration, the instruction configuration, the workflow configuration, the iterative algorithm configuration, the update parameter list and the path configuration are output; The iterative process of the iterative analysis is run according to the program file; the execution content of the chemical experiment management system includes automatic configuration execution of the chemical synthesis process, automatic scheduling of the synthesis product, automatic uploading and storage of the characterization test results, and automatic distribution and updating of the parameters in the parameter list.

[0007] In a possible implementation, the chemical characterization hardware platform and the chemical synthesis hardware platform both include sensors, execution components, instruments, and control systems; the chemical experiment management system adapts scheduling instructions with the chemical characterization hardware platform and the chemical synthesis hardware platform through a software interface; The material transportation hardware platform is compatible with a mobile workstation, which includes a visual system, a robotic arm, and a mobile platform. The chemical experiment management system adapts the scheduling instructions with the mobile workstation through the software interface; The software module of the chemical experiment management system includes a management submodule, a database and an iterative algorithm interface; the management submodule is used for configuring and scheduling instructions for the chemical synthesis process and the characterization test; the database is used for storing data for the chemical synthesis process and the characterization test results; the iterative algorithm interface is used for providing the software interface to call the iterative algorithm and interact to update parameters.

[0008] In a possible implementation, the workflow of the information management part of the chemical experiment management system includes: editing the automatic scheduling instructions of the synthetic product, and editing the configuration execution instructions of the chemical synthesis process and the characterization test; triggering the scheduling of the chemical synthesis hardware platform, the chemical characterization hardware platform and the material transportation hardware platform based on the automatic scheduling instructions and the configuration execution instructions, and obtaining and receiving feedback from the chemical synthesis hardware platform, the chemical characterization hardware platform and the material transportation hardware platform; The workflow of the material transportation part of the chemical experiment management system includes: pre-editing the scheduling framework of the material transportation hardware platform and opening external interface control; actively feeding back the current state; receiving instructions to externally trigger the scheduling instructions of the material transportation hardware platform; The workflow of the synthesis characterization part of the chemical experiment management system includes: pre-editing the control flow of the chemical synthesis process and the characterization test and opening external interface control; actively feeding back the current state; accepting instructions to externally trigger the automatic execution instructions of the chemical synthesis hardware platform and the chemical characterization hardware platform.

[0009] In a possible implementation, the iterative analysis based on the characterization test result using an iterative algorithm includes: Performing preliminary screening on chemical reaction conditions to obtain the target chemical reaction conditions; configuring the chemical synthesis hardware platform, the chemical characterization hardware platform, the software instructions for chemical synthesis and chemical characterization, and the algorithm parameter interface according to the target chemical reaction conditions, and executing the chemical synthesis process and the characterization test based on the configuration data to obtain the characterization test results; If the characterization test result does not meet the preset requirements, the target chemical reaction conditions and the characterization test result are substituted, and the next experimental parameters after iteration are updated according to the model of the iterative algorithm, and the experiment is performed until the characterization test result meets the preset requirements, and the iterative process is terminated.

[0010] In one possible implementation, the automatic scheduling process of the synthetic product includes: Determining synthesis information and characterization information corresponding to the synthesis product according to an editing operation acting on the human-computer interaction interface; Control the mobile robot to move to the corresponding first mobile workstation and perform an action of grabbing the synthetic product according to the synthetic information and the characterization information; The mobile robot is controlled to move to a corresponding second mobile workstation according to the synthesis information and the characterization information and to perform an action of placing down the synthesis product.

[0011] In a possible implementation, the control process of the mobile robot includes: the mobile robot receives scheduling instruction information from the chemical experiment scheduling system through WebAPI, parses the scheduling instruction information, obtains the parsing result, and selects the corresponding operation task navigation program according to the parsing result; confirms the operation origin state of the robot arm; if the operation origin state of the robot arm is at the origin safety position, controls the robot arm to move to the target workstation; notifies the mobile robot of the current workstation and operation mode; and ends the scheduling process of the mobile robot after the robot operation is completed; The control process of the robotic arm includes: initializing the robotic arm and confirming the operating origin of the robotic arm; selecting the operating mode corresponding to the robotic arm according to the target operating mode transmitted by the mobile robot; determining the parameters of the end of the robotic arm according to the operating mode corresponding to the robotic arm; controlling the robotic arm to move to the visual photographing position, and loading the visual assisted positioning script for identification to obtain the identified offset; and controlling the robotic arm to move to the target position according to the offset.

[0012] In a second aspect, a chemical reaction data processing device based on an iterative algorithm is provided, which is applied to a chemical experiment management system; the device comprises: An acquisition module, used for acquiring chemical synthesis data to be executed; An execution module, configured to execute a chemical synthesis process through a chemical synthesis hardware platform based on the chemical synthesis data, and to transmit a synthesis product outputted from the chemical synthesis process to a chemical characterization hardware platform through a material transport hardware platform; A characterization module, used to perform characterization testing based on the synthetic product through the chemical characterization hardware platform to obtain a characterization test result; An iteration module is used to perform iterative analysis based on the characterization test results using an iterative algorithm, obtain and output feedback results for updating process parameters, and transmit the feedback results to the chemical synthesis hardware platform.

[0013] In a third aspect, an embodiment of the present application provides an electronic device, comprising a memory and a processor, wherein the memory stores a computer program that can be executed on the processor, and when the processor executes the computer program, the method described in the first aspect is implemented.

[0014] In a fourth aspect, an embodiment of the present application further provides a computer-readable storage medium, wherein the computer-readable storage medium stores computer-executable instructions. When the computer-executable instructions are called and executed by a processor, the computer-executable instructions prompt the processor to execute the method described in the first aspect above.

[0015] The embodiments of the present application bring the following beneficial effects: The embodiments of the present application provide a chemical reaction data processing method, device and electronic device based on an iterative algorithm, which can execute a chemical synthesis process based on the chemical synthesis data through a chemical synthesis hardware platform, and transmit the synthesis product output by the chemical synthesis process to a chemical characterization hardware platform through a material transportation hardware platform; perform a characterization test based on the synthesis product through the chemical characterization hardware platform to obtain a characterization test result; perform iterative analysis based on the characterization test result using an iterative algorithm to obtain and output a feedback result of updating the process parameters, and transmit the feedback result to the chemical synthesis hardware platform. In this solution, a universal chemical reaction and chemical experiment management system that can support AI iteration is provided, including a control framework for automatically updating and executing chemical synthesis control instructions, a scheduling control framework that can characterize and test synthetic products, and a composite robot control framework for receiving chemical experiment scheduling, which includes the automated configuration execution of chemical synthesis, the automated scheduling execution of chemical characterization, and the feedback reception of AI optimization parameters of synthesis conditions. It standardizes the process from synthesis, material scheduling, characterization, and algorithm analysis feedback. Through this universal chemical reaction optimization process, the whole process operations such as experimental design, hardware configuration, and software configuration are standardized. It is not only designed for specific functions of synthesis optimization, but also covers the whole process from chemical synthesis, chemical characterization, algorithm optimization, and parameter feedback. It has adaptability to the automation of various chemical reactions, and solves the technical problem of low adaptability to the automation of various chemical reactions.

[0016] In order to make the above-mentioned objects, features and advantages of the present application more obvious and easy to understand, preferred embodiments are specifically cited below and described in detail with reference to the attached drawings. BRIEF DESCRIPTION OF THE DRAWINGS

[0017] In order to more clearly illustrate the specific implementation methods of the present application or the technical solutions in the prior art, the drawings required for use in the specific implementation methods or the description of the prior art will be briefly introduced below. Obviously, the drawings described below are some implementation methods of the present application. For ordinary technicians in this field, other drawings can be obtained based on these drawings without paying any creative work.

[0018] Figure 1 A schematic diagram of a process flow of a chemical reaction data processing method based on an iterative algorithm provided in an embodiment of the present application; Figure 2 A schematic diagram of a process flow of a chemical reaction optimization experiment that can support iteration provided in an embodiment of the present application; Figure 3 A schematic diagram of a process flow of a chemical reaction optimization operation that can support iteration provided in an embodiment of the present application; Figure 4 A schematic diagram of the software and hardware interface of the chemical experiment management system provided in the embodiment of the present application; Figure 5 A schematic diagram of the workflow of a chemical experiment management system provided in an embodiment of the present application; Figure 6 A flowchart of the algorithm iteration interaction process provided in the embodiment of the present application; Figure 7 A schematic diagram of a synthetic automatic configuration update execution process provided by an embodiment of the present application; Figure 8 A schematic diagram of the automatic scheduling process of synthetic products provided in an embodiment of the present application; Fig. 9 A schematic diagram of a flow chart of the determination of loading and unloading requests for automatic scheduling of synthetic products provided in an embodiment of the present application; Fig.10 A schematic diagram of a composite robot control framework provided in an embodiment of the present application; Fig.11 A schematic diagram of the flow of the internal control interaction process of the composite robot provided in an embodiment of the present application; Fig.12 A schematic diagram of the structure of a chemical reaction data processing device based on an iterative algorithm provided in an embodiment of the present application; Fig.13 A schematic structural diagram of an electronic device provided in an embodiment of the present application is shown. DETAILED DESCRIPTION

[0019] In order to make the purpose, technical solution and advantages of the embodiments of the present application clearer, the technical solution of the present application will be clearly and completely described below in conjunction with the accompanying drawings. Obviously, the described embodiments are part of the embodiments of the present application, not all of the embodiments. Based on the embodiments in the present application, all other embodiments obtained by ordinary technicians in this field without creative work are within the scope of protection of the present application.

[0020] The terms "including" and "having" and any variations thereof mentioned in the embodiments of the present application are intended to cover non-exclusive inclusions. For example, a process, method, system, product or device including a series of steps or units is not limited to the listed steps or units, but may optionally include other steps or units that are not listed, or may optionally include other steps or units that are inherent to these processes, methods, products or devices.

[0021] At present, the methods or systems involving the automated execution of chemical synthesis and characterization, and the scheduling and management of chemical experiments, with the goal of iterative optimization of chemical reactions, are mainly concentrated in the following aspects: research on chemical synthesis optimization algorithms, using specific data processing and analysis methods to screen and evaluate reaction processes for different systems such as organic molecules and polymers, and provide optimization targets; research and design of chemical automation instruments, designing automation devices with specific functions to achieve automation of processes such as heating, cooling, stirring, filtering or extraction; design of laboratory information management systems, through the design of software or hardware and software integrated platforms, to complete the electronic record of chemical experimental processes, information acquisition, or complete dynamic optimization of experimental processes based on specific systems; development of chemical robot-related equipment, based on automatic control technology, robots and other technologies, to complete manual replacement of some processes in chemical experiments such as adding and sampling, or complete experimental scheduling of some modules.

[0022] However, the above-mentioned technologies have the following shortcomings: for chemical synthesis systems that require iterative optimization of AI algorithms, the above-mentioned technologies lack full-process specifications from experimental design, hardware configuration, and software configuration; for chemical synthesis systems that require iterative optimization of AI algorithms, the above-mentioned technologies only focus on specific optimization algorithms and lack the support of hardware systems; the chemical automation instruments, laboratory information management systems, and chemical robots mentioned in the above-mentioned technologies are only designed for specific functions of synthesis optimization and lack the entire process from synthesis, characterization, algorithm optimization, and parameter feedback; the above-mentioned technologies are only for non-standardized customized solutions for specific chemical reactions, and their methods are not scalable or configurable.

[0023] It can be seen that the chemical automation instruments, laboratory information management systems, and chemical robots mentioned in the above technologies are only designed for the specific function of synthesis optimization, lacking the entire process from synthesis, characterization, algorithm optimization, and parameter feedback, making them less adaptable to the automation of various chemical reactions.

[0024] Based on this, the embodiments of the present application provide a chemical reaction data processing method, device and electronic device based on an iterative algorithm, through which the technical problem of low adaptability to the automation of various chemical reactions can be solved.

[0025] The embodiments of the present invention are further described below in conjunction with the accompanying drawings.

[0026] Figure 1 The present invention provides a flow chart of a chemical reaction data processing method based on an iterative algorithm. The method is applied to a chemical experiment management system. Figure 1 As shown, the method includes: Step S110, obtaining chemical synthesis data to be executed.

[0027] In the present application embodiment, Figure 2 As shown in the figure, a chemical reaction optimization experimental process that can support AI algorithm iteration is defined. The entire experimental process can be divided into four parts, namely chemical synthesis hardware platform, material transportation hardware platform, chemical characterization hardware platform and iterative algorithm.

[0028] Step S120, executing a chemical synthesis process through a chemical synthesis hardware platform based on the chemical synthesis data, and transmitting a synthesis product outputted from the chemical synthesis process to a chemical characterization hardware platform through a material transport hardware platform.

[0029] As a possible implementation method, the chemical synthesis hardware platform automatically executes the chemical synthesis process, and the output synthesis product is transmitted to the chemical characterization hardware platform via the material transportation hardware platform.

[0030] Step S130, performing characterization testing on the synthesized product through a chemical characterization hardware platform to obtain a characterization test result.

[0031] In an optional embodiment, characterization testing is performed using a chemical characterization hardware platform to obtain characterization results.

[0032] Step S140, performing iterative analysis using an iterative algorithm based on the characterization test results, obtaining and outputting feedback results for updating process parameters, and transmitting the feedback results to the chemical synthesis hardware platform.

[0033] The above characterization results are sent to the iterative algorithm for analysis, and the output updated process parameters are fed back to the chemical synthesis hardware platform.

[0034] In the embodiments of the present application, a universal chemical reaction and chemical experiment management system that can support AI iteration is provided, including a control framework for automatically updating and executing chemical synthesis control instructions, a scheduling control framework that can characterize and test synthetic products, and a composite robot control framework that receives chemical experiment scheduling, thereby including the automated configuration execution of chemical synthesis, the automated scheduling execution of chemical characterization, and the feedback reception of AI optimization parameters of synthesis conditions. The process from synthesis, material scheduling, characterization, and algorithm analysis feedback is standardized, and the interfaces of each part are clarified. Through the universal chemical reaction optimization process, the whole process operations such as experimental design, hardware configuration, and software configuration are standardized. It has scalability to newly connected hardware and adaptability to the automation of multiple chemical reactions. It is not only designed for the specific functions of synthesis optimization, but also covers the whole process from chemical synthesis, chemical characterization, algorithm optimization, and parameter feedback.

[0035] In practical applications, the development of automated chemical synthesis and AI machine learning in the field of synthesis is combined with each other. The automated synthesis system first needs to generate a large amount of data based on the automation platform, and then AI structures the data through algorithms, digests and absorbs it, generates learning and prediction capabilities and returns them to the system, so that the system is upgraded to an intelligent synthesis system. By utilizing robotics and artificial intelligence-based methods, it is applied to the design of chemical synthesis. Through optimization techniques such as Bayesian algorithms, combined with the synthesis and characterization data obtained from experiments, the current chemical reaction conditions, formulas, etc. are optimized to improve product performance and reduce raw material costs.

[0036] The above steps are described in detail below.

[0037] In some embodiments, before the above step S140, the method may further include the following steps: Construct experimental data for chemical synthesis based on chemical synthesis data, determine the characterization method for chemical synthesis and the iteration parameters of the synthesis iteration algorithm, and output configuration requirement data related to the characterization method and iteration parameters; Perform platform hardware configuration of the chemical synthesis hardware platform and the chemical characterization hardware platform based on the configuration requirement data, perform synthesis hardware configuration and instruction configuration of the chemical synthesis process, workflow configuration of chemical characterization, iterative algorithm configuration, update parameter list and path configuration, and output program files related to platform hardware configuration, instruction configuration, workflow configuration, iterative algorithm configuration, update parameter list and path configuration; The iterative process of iterative analysis is run according to the program file; the execution content of the chemical experiment management system includes automatic configuration and execution of the chemical synthesis process, automatic scheduling of synthetic products, automatic uploading and storage of characterization test results, and automatic distribution and update of parameters in the parameter list.

[0038] As a possible implementation, the functions of the chemical experiment management system may include: automatic configuration and execution of synthesis, automatic scheduling of synthesis products, automatic uploading and storage of representations, and automatic distribution and updating of parameters.

[0039] For example, Figure 3 As shown, the embodiment of the present application defines an operation flow of chemical reaction optimization that can support iteration: first, experimental design is performed to determine the iteration parameters of the chemical synthesis characterization method and the synthesis iteration algorithm, and the relevant configuration requirements are output; secondly, the hardware configuration of the synthesis platform and the characterization platform is performed; then, the hardware configuration and instruction configuration of the chemical synthesis, the workflow configuration of the chemical characterization, the iteration algorithm configuration, the update parameter list and the path configuration are performed, and the relevant program files are output; finally, the iteration is started.

[0040] In an embodiment of the present application, by performing platform hardware configuration of a chemical synthesis hardware platform and a chemical characterization hardware platform based on the above-mentioned configuration requirement data related to the characterization method and iteration parameters, performing synthesis hardware configuration and instruction configuration of the chemical synthesis process, chemical characterization workflow configuration, iteration algorithm configuration, updating parameter list and path configuration, the subsequent iterative process of running iterative analysis according to the program file is more accurate and efficient.

[0041] In some embodiments, the chemical characterization hardware platform and the chemical synthesis hardware platform both include sensors, actuators, instruments, and control systems; the chemical experiment management system adapts scheduling instructions to the chemical characterization hardware platform and the chemical synthesis hardware platform through a software interface; The material transportation hardware platform is compatible with the mobile workstation, which includes a visual system, a robotic arm, and a mobile platform. The chemical experiment management system adapts the scheduling instructions to the mobile workstation through a software interface. The software modules of the chemical experiment management system include a management submodule, a database, and an iterative algorithm interface; the management submodule is used for configuration and scheduling of instructions for chemical synthesis processes and characterization tests; the database is used for data storage of chemical synthesis processes and characterization test results; the iterative algorithm interface is used to provide a software interface for calling the iterative algorithm and interacting to update parameters.

[0042] As an example, Figure 4 As shown, the embodiment of the present application defines the software and hardware interface of the chemical experiment management system. The hardware platform that the chemical experiment management system that can support algorithm iteration interacts with mainly consists of the following two parts: the synthesis characterization part, including the chemical synthesis hardware platform and the chemical characterization hardware platform, which are mainly composed of sensors and actuators, instruments, and control systems. The chemical experiment management system adapts the scheduling instructions to them through the software interface; the material transportation part is compatible with the mobile robot workstation or the seven-axis robot mobile workstation. The workstation is mainly composed of a visual system, a robotic arm, and a mobile platform. The chemical experiment management system adapts the scheduling instructions to them through the software interface.

[0043] The software modules of a chemical experiment management system that can support algorithm iteration may include: a management module for configuring and scheduling synthesis and characterization instructions; a database, which mainly stores synthesis and characterization experimental data; an iterative algorithm interface, which provides a software interface for calling the algorithm and interacting to update parameters.

[0044] In the embodiment of the present application, the adaptation process of the above-mentioned scheduling instructions makes the interaction process between each platform and the system more accurate and efficient.

[0045] In some embodiments, the workflow of the information management part of the chemical experiment management system includes: editing the automatic scheduling instructions of the synthetic product, and editing the configuration execution instructions of the chemical synthesis process and the characterization test; triggering the scheduling of the chemical synthesis hardware platform, the chemical characterization hardware platform, and the material transportation hardware platform based on the automatic scheduling instructions and the configuration execution instructions, and obtaining and receiving feedback from the chemical synthesis hardware platform, the chemical characterization hardware platform, and the material transportation hardware platform; The workflow of the material transportation part of the chemical experiment management system includes: pre-editing the scheduling framework of the material transportation hardware platform and opening external interface control; actively feeding back the current status; receiving instructions to externally trigger the scheduling instructions of the material transportation hardware platform; The workflow of the synthesis characterization part of the chemical experiment management system includes: pre-editing the control flow of the chemical synthesis process and characterization test and opening external interface control; actively feeding back the current status; accepting external instructions to trigger the automatic execution of chemical synthesis hardware platform and chemical characterization hardware platform.

[0046] As an optional implementation, Figure 5 The figure shows the workflow of the chemical experiment management system. The workflow of the information management part includes: editing the automatic scheduling instructions for synthetic products; editing the execution instructions for the synthesis and characterization configuration; actively triggering the scheduling of synthetic characterization and material transportation; and accepting feedback from the synthetic characterization and material transportation hardware platforms. The workflow of the material transportation part includes: pre-writing the material transportation scheduling framework, opening external interface control; actively feeding back the current status; and accepting instructions to trigger the material transportation scheduling instructions externally. The workflow of the synthetic characterization part includes: pre-writing the synthetic characterization control flow, opening external interface control; actively feeding back the current status; and accepting instructions to trigger the synthetic characterization automatic execution instructions externally.

[0047] In the embodiment of the present application, the processes of information management, material transportation and synthetic characterization are made more efficient through the above-mentioned information management part workflow, material transportation part workflow and synthetic characterization part workflow.

[0048] In some embodiments, an iterative analysis is performed using an iterative algorithm based on the characterization test results, including: Performing preliminary screening on chemical reaction conditions to obtain the initially screened target chemical reaction conditions; configuring a chemical synthesis hardware platform, a chemical characterization hardware platform, software instructions for chemical synthesis and chemical characterization, and an algorithm parameter interface according to the target chemical reaction conditions, and performing a chemical synthesis process and characterization test based on the configuration data to obtain characterization test results; If the characterization test results do not meet the preset requirements, the target chemical reaction conditions and the characterization test results are substituted, and the next experimental parameters after iteration are updated according to the model of the iterative algorithm. The experiment is performed until the characterization test results meet the preset requirements, and the iteration process is terminated.

[0049] It should be noted that Figure 6 The figure shows the iterative interaction process of the algorithm. First, the reaction conditions are initially screened. According to the initially screened reaction conditions, the hardware platform, software instructions, and algorithm parameter interface for synthesis and characterization are configured to conduct synthesis and characterization experiments. If the characterization results do not meet the requirements, the reaction conditions and characterization results are substituted, and according to the algorithm model, the parameters of the next experiment after the iteration are updated to conduct the experiment until the characterization results meet the requirements, and then the iteration is terminated.

[0050] For example, Figure 7 The figure shows the execution process of the synthesis automatic configuration update. The synthesis automatic configuration and AI algorithm parameter update act on the same text file, which is edited in the information management module and transmitted to the target synthesis workstation through the network text transmission protocol (such as FTP) and parsed into control instructions for execution. The text file consists of three areas, namely: ① Variable definition area, the agreed variable description format is: DEF variable1=value1; ② Function definition area, the agreed function description format is: DEF function name (variable) { Specific instructions; } ③ The main function definition area of ​​the synthesis system. The agreed main function description format is: MAIN() { Specific instructions; } Among them, the next condition parameter updated by the iterative algorithm updates the corresponding variable to the variable definition area through the network protocol (such as TCP / IP).

[0051] In an embodiment of the present application, by configuring the chemical synthesis hardware platform, the chemical characterization hardware platform, the software instructions for chemical synthesis and chemical characterization, and the algorithm parameter interface according to the target chemical reaction conditions, and inputting the target chemical reaction conditions and the characterization test results when the characterization test results do not meet the preset requirements, the experiment is performed according to the next experimental parameters after the iteration updated according to the model of the iterative algorithm, so that the iterative analysis process based on the characterization test results using the iterative algorithm is more accurate, thereby improving the iteration efficiency.

[0052] In some embodiments, the automatic scheduling process of synthesizing products includes: Determine synthesis information and characterization information corresponding to the synthesis product according to the editing operation acting on the human-computer interaction interface; control the mobile robot to move to the corresponding first mobile workstation and execute the action of grabbing the synthesis product according to the synthesis information and characterization information; control the mobile robot to move to the corresponding second mobile workstation and execute the action of putting down the synthesis product according to the synthesis information and characterization information.

[0053] As an example, Figure 8 The figure shows the automatic scheduling process of synthetic products, which mainly includes the following steps: characterization configuration scheduling editing; material transportation scheduling management; and cyclic operation. Among them, characterization configuration scheduling editing refers to editing the corresponding synthesis and characterization information of synthetic products through the human-computer interaction interface, including: the "formula code" of the synthetic product, the corresponding location, i.e., the "bin code", the workstation "synthesis workstation" for preparing the synthetic product, and the workstation "characterization workstation" for sending it to characterization.

[0054] The "loading" defined in the material transportation scheduling management is the action of the material transportation robot going to the corresponding workstation to grab the synthetic product, and the "unloading" is the action of the material transportation robot going to the corresponding workstation to put down the synthetic product. Material transportation scheduling management is mainly divided into four synchronization threads for functional implementation: ①Taks1 is a signal monitoring thread, which synchronizes the safety signals of each workstation in real time and issues an alarm, and synchronizes the loading and unloading requests of each workstation in real time and passes them to Task2 for judgment; ②Task2 is a request judgment thread. If there is a loading and unloading request, it will traverse the scheduling editing table based on the representation configuration. If the loading and unloading requirements are met, it will be added to the Task3 task queue; ③Task3 is a task queue thread, in which the task queue is managed by the container Dictionary, and the task is parsed and removed one by one based on the queue, and the Task4 task execution instruction is called for scheduling and distribution; ④Task4 is a task execution thread, whose function is to identify the location information bound to the workstation, which is generally the task ID corresponding to the mobile robot, and drive the mobile robot to the corresponding position through network interfaces such as Https, and update the relevant status information.

[0055] As an optional implementation, Fig. 9The figure shows the details of the loading and unloading request judgment of the automatic scheduling of synthetic products. The task flow for loading is as follows: ①Task2 request judgment thread judges whether there is a loading request from the workstation and whether the loading request of the workstation has been completed; ②If there is a loading request from the workstation and the loading request of the workstation has not been completed, the system judges that the current order is busy; ③If the order needs to execute the workstation task and the task is not completed, the loading task is pre-assigned to the queue. The task flow for unloading is as follows: Task2 request judgment thread judges whether there is a unloading request from the workstation and whether the unloading request of the workstation has been completed; if there is a unloading request from the workstation and the unloading request of the workstation has not been completed, the system judges whether the current unloading task has corresponding formula information; if the current unloading task has corresponding formula information, the unloading task is pre-assigned to the queue.

[0056] As an example, Fig.10 The composite robot control framework is shown. The composite robot control system consists of a collaborative robot arm and a mobile robot. The collaborative robot arm completes actions such as material grabbing, and the mobile cabinet robot mainly completes displacement actions such as motion synthesis parameters. Among them, the collaborative robot arm mainly includes a robot control unit, a visual system, and an execution system. The mobile robot mainly includes optimal path navigation, robot SLAM positioning, and a scheduling interface (WebAPI). The composite robot control system interacts with the synthesis workstation and the characterization workstation via the chemical experiment scheduling system, and the network interface is TCP / IP or ModbusTCP. Supported characterization workstations include gel permeation chromatography (GPC) workstation, nuclear magnetic resonance (NMR) workstation, Raman workstation, ultraviolet (UV) workstation, infrared (IR) workstation, and pre-treatment workstation, and the workstation is expandable.

[0057] In the embodiments of the present application, the control of the mobile robot is made more accurate and efficient through the above-mentioned characterization configuration scheduling editing and material transportation scheduling management and other processes.

[0058] In some embodiments, the control process of the mobile robot includes: the mobile robot receives the scheduling instruction information from the chemical experiment scheduling system through the WebAPI, parses the scheduling instruction information, obtains the parsing result, and selects the corresponding operation task navigation program according to the parsing result; confirms the operation origin state of the robot arm; if the operation origin state of the robot arm is at the origin safety position, controls the robot arm to move to the target workstation; notifies the mobile robot of the current workstation and operation mode; and ends the scheduling process of the mobile robot after the robot operation is completed; The control process of the robotic arm includes: initializing the robotic arm and confirming the operating origin of the robotic arm; selecting the operating mode corresponding to the robotic arm according to the target operating mode transmitted by the mobile robot; determining the parameters of the end of the robotic arm according to the operating mode corresponding to the robotic arm; controlling the robotic arm to move to the visual photographing position, and loading the visual assisted positioning script for identification to obtain the identified offset; and controlling the robotic arm to move to the target position according to the offset.

[0059] In practical applications, such as Fig.11 The figure shows the internal control interaction process of the composite robot. The control logic of the mobile robot part includes: the mobile robot receives the scheduling instruction information from the chemical experiment scheduling system through WebAPI; parses the instruction information and selects the corresponding operation task navigation program; confirms the operation origin status of the robot arm; if the robot arm is in the origin safety position, moves to the target workstation; informs the robot of the current workstation and operation mode; waits for the robot to complete the operation and ends the scheduling process of the mobile robot.

[0060] The control logic of the collaborative robot arm part may include: initializing the robot arm and confirming the operation origin; selecting the operation mode corresponding to the robot arm according to the operation mode information transmitted by the mobile robot; defining the parameters of the end of the robot arm; moving to the visual photo taking position and loading the visual assisted positioning script for identification; moving the robot arm to the target according to the identified offset; and ending the scheduling process.

[0061] In the embodiment of the present application, through the control process of the mobile robot and the control process of the robotic arm, the movements of the mobile robot and the robotic arm can be more accurately controlled, making the control of the hardware more accurate and efficient.

[0062] Fig.12 A schematic diagram of a chemical reaction data processing device based on an iterative algorithm is provided, which can be applied to a chemical experiment management system, such as Fig.12 As shown, the chemical reaction data processing device 1200 based on the iterative algorithm includes: An acquisition module 1201 is used to acquire chemical synthesis data to be executed; An execution module 1202 is used to execute a chemical synthesis process based on the chemical synthesis data through a chemical synthesis hardware platform, and transmit a synthesis product output by the chemical synthesis process to a chemical characterization hardware platform through a material transportation hardware platform; A characterization module 1203 is used to perform a characterization test based on the synthetic product through the chemical characterization hardware platform to obtain a characterization test result; The iteration module 1204 is used to perform iterative analysis based on the characterization test results using an iterative algorithm, obtain and output feedback results for updating process parameters, and transmit the feedback results to the chemical synthesis hardware platform.

[0063] The chemical reaction data processing device based on iterative algorithm provided in the embodiment of the present application has the same technical features as the chemical reaction data processing method based on iterative algorithm provided in the above embodiment, so it can also solve the same technical problems and achieve the same technical effects.

[0064] An electronic device provided in an embodiment of the present application is Fig.13 As shown, the electronic device 1300 includes a processor 1302 and a memory 1301, wherein the memory stores a computer program that can be run on the processor, and the processor implements the steps of the method provided in the above embodiment when executing the computer program.

[0065] See also Fig.13 The electronic device further includes: a bus 1303 and a communication interface 1304, a processor 1302, a communication interface 1304 and a memory 1301 are connected via the bus 1303; the processor 1302 is used to execute an executable module stored in the memory 1301, such as a computer program.

[0066] The memory 1301 may include a high-speed random access memory (RAM), and may also include a non-volatile memory, such as at least one disk storage. The communication connection between the system network element and at least one other network element is realized through at least one communication interface 1304 (which may be wired or wireless), and the Internet, wide area network, local area network, metropolitan area network, etc. may be used.

[0067] The bus 1303 may be an ISA bus, a PCI bus, or an EISA bus, etc. The bus may be divided into an address bus, a data bus, a control bus, etc. For ease of representation, Fig.13 Only one bidirectional arrow is used in the diagram, but this does not mean that there is only one bus or only one type of bus.

[0068] Among them, the memory 1301 is used to store programs, and the processor 1302 executes the program after receiving the execution instruction. The method executed by the device defined by the process disclosed in any embodiment of the present application can be applied to the processor 1302 or implemented by the processor 1302.

[0069] The processor 1302 may be an integrated circuit chip with signal processing capabilities. In the implementation process, each step of the above method can be completed by the hardware integrated logic circuit or software instructions in the processor 1302. The above processor 1302 can be a general-purpose processor, including a central processing unit (CPU), a network processor (NP), etc.; it can also be a digital signal processor (DSP), an application-specific integrated circuit (ASIC), a field programmable gate array (FPGA) or other programmable logic devices, discrete gates or transistor logic devices, discrete hardware components. The methods, steps and logic block diagrams disclosed in the embodiments of the present application can be implemented or executed. The general processor can be a microprocessor or the processor can also be any conventional processor, etc. The steps of the method disclosed in the embodiments of the present application can be directly embodied as a hardware decoding processor to execute, or the hardware and software modules in the decoding processor are combined to execute. The software module may be located in a storage medium mature in the art, such as a random access memory, a flash memory, a read-only memory, a programmable read-only memory, or an electrically erasable programmable memory, a register, etc. The storage medium is located in the memory 1301, and the processor 1302 reads the information in the memory 1301 and completes the steps of the above method in combination with its hardware.

[0070] Corresponding to the above-mentioned chemical reaction data processing method based on iterative algorithm, an embodiment of the present application also provides a computer-readable storage medium, which stores computer-executable instructions. When the computer-executable instructions are called and executed by a processor, the computer-executable instructions prompt the processor to execute the steps of the above-mentioned chemical reaction data processing method based on iterative algorithm.

[0071] The chemical reaction data processing device based on iterative algorithm provided in the embodiment of the present application can be specific hardware on the device or software or firmware installed on the device. The device provided in the embodiment of the present application, its implementation principle and the technical effect produced are the same as those in the aforementioned method embodiment. For brief description, the device embodiment part is not mentioned, and the corresponding content in the aforementioned method embodiment can be referred to. It can be clearly understood by those skilled in the art that for the convenience and simplicity of description, the specific working process of the system, device and unit described above can all refer to the corresponding process in the aforementioned method embodiment, and will not be repeated here.

[0072] In the embodiments provided in the present application, it should be understood that the disclosed devices and methods can be implemented in other ways. The device embodiments described above are merely schematic. For example, the division of the units is only a logical function division. There may be other division methods in actual implementation. For example, multiple units or components can be combined or integrated into another system, or some features can be ignored or not executed. Another point is that the mutual coupling or direct coupling or communication connection shown or discussed can be through some communication interfaces, and the indirect coupling or communication connection of the devices or units can be electrical, mechanical or other forms.

[0073] For another example, the flowchart and block diagram in the accompanying drawings show the possible architecture, function and operation of the device, method and computer program product according to multiple embodiments of the present application. In this regard, each box in the flowchart or block diagram can represent a module, a program segment or a part of the code, and the module, the program segment or a part of the code contains one or more executable instructions for realizing the specified logical function. It should also be noted that in some alternative implementations, the functions marked in the box can also occur in a different order from the order marked in the accompanying drawings. For example, two consecutive boxes can actually be executed substantially in parallel, and they can sometimes be executed in the opposite order, depending on the functions involved. It should also be noted that each box in the block diagram and / or the flowchart, and the combination of the boxes in the block diagram and / or the flowchart can be implemented with a dedicated hardware-based system that performs a specified function or action, or can be implemented with a combination of dedicated hardware and computer instructions.

[0074] The units described as separate components may or may not be physically separated, and the components shown as units may or may not be physical units, that is, they may be located in one place or distributed on multiple network units. Some or all of the units may be selected according to actual needs to achieve the purpose of the solution of this embodiment.

[0075] In addition, each functional unit in the embodiments provided in the present application may be integrated into one processing unit, or each unit may exist physically separately, or two or more units may be integrated into one unit.

[0076] If the function is implemented in the form of a software functional unit and sold or used as an independent product, it can be stored in a computer-readable storage medium. Based on this understanding, the technical solution of the present application can be essentially or partly embodied in the form of a software product that contributes to the prior art. The computer software product is stored in a storage medium, including several instructions to enable a computer device (which can be a personal computer, a server, or a network device, etc.) to perform all or part of the steps of the chemical reaction data processing method based on the iterative algorithm described in each embodiment of the present application. The aforementioned storage medium includes: U disk, mobile hard disk, read-only memory (Read-Only Memory, referred to as ROM), random access memory (Random Access Memory, referred to as RAM), disk or optical disk and other media that can store program codes.

[0077] It should be noted that similar numbers and letters represent similar items in the following figures. Therefore, once an item is defined in one figure, it does not need to be further defined and explained in subsequent figures. In addition, the terms "first", "second", "third", etc. are only used to distinguish the description and are not to be understood as indicating or implying relative importance.

[0078] Finally, it should be noted that the above-described embodiments are only specific implementation methods of the present application, which are used to illustrate the technical solution of the present application, rather than to limit it. The protection scope of the present application is not limited thereto. Although the present application is described in detail with reference to the aforementioned embodiments, ordinary technicians in the field should understand that any technician familiar with the technical field can still modify the technical solution recorded in the aforementioned embodiments within the technical scope disclosed in the present application, or can easily think of changes, or make equivalent replacements for some of the technical features therein; and these modifications, changes or replacements do not make the essence of the corresponding technical solution deviate from the scope of the technical solution of the embodiment of the present application. They should all be included in the protection scope of the present application. Therefore, the protection scope of the present application shall be based on the protection scope of the claims.

Claims

1. A chemical reaction data processing method based on an iterative algorithm, characterized in that: Applied to a chemical experiment management system; the method comprises: Obtaining chemical synthesis data to be performed; Based on the chemical synthesis data, a chemical synthesis process is performed through a chemical synthesis hardware platform, and a synthesis product outputted from the chemical synthesis process is transmitted to a chemical characterization hardware platform through a material transport hardware platform; Based on the synthetic product, characterization test is performed through the chemical characterization hardware platform to obtain characterization test results; An iterative analysis is performed based on the characterization test results using an iterative algorithm to obtain and output feedback results for updating process parameters, and the feedback results are transmitted to the chemical synthesis hardware platform.

2. The method according to claim 1, characterized in that: Before performing iterative analysis based on the characterization test results using an iterative algorithm to obtain and output feedback results for updating process parameters, the method further includes: Constructing experimental data of chemical synthesis based on the chemical synthesis data, determining a characterization method of the chemical synthesis and iteration parameters of a synthesis iteration algorithm, and outputting configuration requirement data related to the characterization method and the iteration parameters; Based on the configuration requirement data, the platform hardware configuration of the chemical synthesis hardware platform and the chemical characterization hardware platform is performed, and the synthesis hardware configuration and instruction configuration of the chemical synthesis process, the workflow configuration of the chemical characterization, the iterative algorithm configuration, the update parameter list and the path configuration are performed, and the program files related to the platform hardware configuration, the instruction configuration, the workflow configuration, the iterative algorithm configuration, the update parameter list and the path configuration are output; The iterative process of the iterative analysis is run according to the program file; the execution content of the chemical experiment management system includes automatic configuration execution of the chemical synthesis process, automatic scheduling of the synthesis product, automatic uploading and storage of the characterization test results, and automatic distribution and updating of the parameters in the parameter list.

3. The method according to claim 1, characterized in that The chemical characterization hardware platform and the chemical synthesis hardware platform both include sensors, execution components, instruments and control systems; the chemical experiment management system adapts scheduling instructions with the chemical characterization hardware platform and the chemical synthesis hardware platform through a software interface; The material transportation hardware platform is compatible with a mobile workstation, which includes a visual system, a robotic arm, and a mobile platform. The chemical experiment management system adapts the scheduling instructions with the mobile workstation through the software interface; The software module of the chemical experiment management system includes a management submodule, a database and an iterative algorithm interface; the management submodule is used for configuring and scheduling instructions for the chemical synthesis process and the characterization test; the database is used for storing data for the chemical synthesis process and the characterization test results; the iterative algorithm interface is used for providing the software interface to call the iterative algorithm and interact to update parameters.

4. The method according to claim 1, characterized in that: The workflow of the information management part of the chemical experiment management system includes: editing the automatic scheduling instructions of the synthetic product, and editing the configuration execution instructions of the chemical synthesis process and the characterization test; triggering the scheduling of the chemical synthesis hardware platform, the chemical characterization hardware platform and the material transportation hardware platform based on the automatic scheduling instructions and the configuration execution instructions, and obtaining and receiving feedback from the chemical synthesis hardware platform, the chemical characterization hardware platform and the material transportation hardware platform; The workflow of the material transportation part of the chemical experiment management system includes: pre-editing the scheduling framework of the material transportation hardware platform and opening external interface control; actively feeding back the current state; receiving instructions to externally trigger the scheduling instructions of the material transportation hardware platform; The workflow of the synthesis characterization part of the chemical experiment management system includes: pre-editing the control flow of the chemical synthesis process and the characterization test and opening external interface control; actively feeding back the current state; accepting instructions to externally trigger the automatic execution instructions of the chemical synthesis hardware platform and the chemical characterization hardware platform.

5. The method according to claim 1, characterized in that: The iterative analysis based on the characterization test results using an iterative algorithm includes: Performing preliminary screening on chemical reaction conditions to obtain the target chemical reaction conditions; configuring the chemical synthesis hardware platform, the chemical characterization hardware platform, the software instructions for chemical synthesis and chemical characterization, and the algorithm parameter interface according to the target chemical reaction conditions, and executing the chemical synthesis process and the characterization test based on the configuration data to obtain the characterization test results; If the characterization test result does not meet the preset requirements, the target chemical reaction conditions and the characterization test result are substituted, and the next experimental parameters after iteration are updated according to the model of the iterative algorithm, and the experiment is performed until the characterization test result meets the preset requirements, and the iterative process is terminated.

6. The method according to claim 3, characterized in that The automatic scheduling process of the synthetic product includes: Determining synthesis information and characterization information corresponding to the synthesis product according to an editing operation acting on the human-computer interaction interface; Control the mobile robot to move to the corresponding first mobile workstation and perform an action of grabbing the synthetic product according to the synthetic information and the characterization information; The mobile robot is controlled to move to a corresponding second mobile workstation according to the synthesis information and the characterization information and to execute an action of placing down the synthesis product.

7. The method according to claim 6, characterized in that The control process of the mobile robot includes: the mobile robot receives the scheduling instruction information from the chemical experiment scheduling system through WebAPI, parses the scheduling instruction information, obtains the parsing result, and selects the corresponding operation task navigation program according to the parsing result; confirms the operation origin state of the robot arm; if the operation origin state of the robot arm is at the origin safety position, controls the robot arm to move to the target workstation; notifies the mobile robot of the current workstation and operation mode; and ends the scheduling process of the mobile robot after the robot operation is completed; The control process of the robotic arm includes: initializing the robotic arm and confirming the operating origin of the robotic arm; selecting the operating mode corresponding to the robotic arm according to the target operating mode transmitted by the mobile robot; determining the parameters of the end of the robotic arm according to the operating mode corresponding to the robotic arm; controlling the robotic arm to move to the visual photographing position, and loading the visual assisted positioning script for identification to obtain the identified offset; and controlling the robotic arm to move to the target position according to the offset.

8. A chemical reaction data processing device based on an iterative algorithm, characterized in that: Applied to chemical experiment management system; the device comprises: An acquisition module, used for acquiring chemical synthesis data to be executed; An execution module, configured to execute a chemical synthesis process through a chemical synthesis hardware platform based on the chemical synthesis data, and to transmit a synthesis product outputted from the chemical synthesis process to a chemical characterization hardware platform through a material transport hardware platform; A characterization module, used to perform characterization testing based on the synthetic product through the chemical characterization hardware platform to obtain a characterization test result; An iteration module is used to perform iterative analysis based on the characterization test results using an iterative algorithm, obtain and output feedback results for updating process parameters, and transmit the feedback results to the chemical synthesis hardware platform.

9. An electronic device comprising a memory and a processor, wherein the memory stores a computer program that can be run on the processor, characterized in that: When the processor executes the computer program, the steps of the method according to any one of claims 1 to 7 are implemented.

10. A computer-readable storage medium, characterized in that: The computer-readable storage medium stores computer-executable instructions. When the computer-executable instructions are called and executed by a processor, the computer-executable instructions prompt the processor to execute the method according to any one of claims 1 to 7.

Images