Controlling the synthesis process

Abstract

A computer-implemented method for controlling a synthesis process for a chemical or biological product includes, in a processing device of a synthesis specification control module, receiving a synthesis specification for the synthesis process via a communications interface, deriving a set of experimental requirements from the synthesis specification, receiving laboratory equipment data associated with at least one laboratory equipment device via the communications interface device, deriving a set of equipment characteristics from the laboratory equipment data associated with the at least one laboratory equipment device, comparing the set of experimental requirements to the set of equipment characteristics, generating control data based on the comparison, and providing, using the processing device, the control data suitable for controlling the synthesis process.

Description

Technical Field

[0001] Field The present disclosure relates to systems, methods, and computer program products for controlling and / or monitoring synthesis processes for chemical or biological products.

Background Art

[0002] Background In the chemical industry, laboratory experiments are an essential part of daily work. Chemists plan synthesis processes and propose synthesis specifications. Next, the synthesis process is carried out by experimenters who are not necessarily chemists. For the synthesis process, it is necessary for the experimenters to evaluate the synthesis specifications. Next, the necessary equipment needs to be assigned and set up in the appropriate order, and in addition, the equipment needs to be configured. All of these steps are time-consuming and tedious, and therefore, a more efficient and safer method for carrying out the synthesis process is needed.

Summary of the Invention

Means for Solving the Problems

[0003] Summary A method implemented by a computer for controlling and / or monitoring a synthesis process for a chemical or biological product, comprising: · In a processing device of a synthesis specification control module, · Receiving a synthesis specification for a synthesis process via a communication interface; · Deriving a set of experimental requirements from the synthesis specification; · Receiving laboratory equipment data related to at least one laboratory equipment device via a communication interface device; ​​​​• A step of generating control data based on comparison, • A step of providing control data suitable for controlling the synthesis process using a processing device, A method including this is proposed.

[0004] The term "synthesis specification" in a synthesis process may relate to a recipe for the synthesis of a chemical or biological product. The terms "recipe" and "synthesis specification" may be used synonymously. A synthesis specification may include information related to the materials used in the synthesis process and instructions for the synthesis process. Instructions may be computer-executable instructions, which allow for the automated execution of synthesis specifications by laboratory equipment devices.

[0005] Receiving synthesis specifications for the synthesis process in a processing device may include receiving synthesis specifications from an input device. The input device may have a physical interface (e.g., a keyboard, touchscreen, computer mouse, etc.) or a logical interface (e.g., a computer interface to a database, a wired or wireless interface to a computer or computer network, etc.).

[0006] A synthesis specification for a synthesis process in the chemical industry can describe a set of instructions on how to obtain at least one product from at least one reactant. A synthesis specification for a synthesis process can also describe several process steps required to obtain at least one product from at least one reactant.

[0007] A synthesis specification for a synthesis process in the chemical industry may include a list of chemical components to be used. The plan may include a sequence of process steps. The plan may include instructions such as (e.g., heating, cooling, mixing, dosing, pressure changes). The synthesis specification may include timestamps to sequence the instruction steps. The synthesis specification may further include a chronological sequence along a time axis, specifying when each process step is performed and for how long a particular process step is performed. The synthesis specification may further include unique setpoints for each functional requirement at each point in time. In one example, this could be a set rotational speed for a mixer or a temperature setpoint for a heater. The technical requirements derived from the synthesis specification may be the maximum values ​​of all setpoints for the functional requirements.

[0008] In one embodiment, the method may further include the step of requesting laboratory equipment data associated with at least one laboratory equipment device from the at least one laboratory equipment device.

[0009] This enables direct communication with laboratory equipment and devices, preventing user errors. Furthermore, it allows for safer execution of synthesis processes.

[0010] This method may further include a step of selecting a synthesis specification from stored, pre-configured synthesis specifications. This enables efficient control of the synthesis process. Selecting from stored, pre-configured synthesis specifications reduces the risk of inconsistent synthesis specifications. This further enables more efficient use of laboratory resources.

[0011] In one embodiment, the step of providing control data may further include providing control data indicating that the set of instrument characteristics conforms to the set of experimental requirements from the composite specification, or providing control data indicating that the set of instrument characteristics does not conform to the set of experimental requirements from the composite specification.

[0012] This can be understood as a comparison-dependent step via an output device, which involves using a processing device to provide control data indicating that a set of instrument characteristics from laboratory instrument data associated with at least one laboratory instrument device conforms to a set of experimental requirements from a synthesis specification, or using a processing device to provide control data indicating that a set of instrument characteristics from laboratory instrument data associated with at least one laboratory instrument device does not conform to a set of experimental requirements.

[0013] A step that relies on comparison via an output device, where a processing device provides control data indicating that a set of instrument characteristics from laboratory instrument data associated with at least one laboratory instrument device conforms to a set of experimental requirements from the synthesis specification, or where a processing device provides control data indicating that a set of instrument characteristics from laboratory instrument data associated with at least one laboratory instrument device does not conform to a set of experimental requirements from the synthesis specification, allows for a simple determination of whether the instrument is suitable to perform the synthesis specification. This is beneficial because it reduces the risk of performing an experimental synthesis process that may not be able to successfully carry out the synthesis process. This reduces the resources poured into the synthesis process and further increases safety.

[0014] When control data indicates that the set of instrument characteristics conforms to the set of experimental requirements from the synthesis specifications, the control data may include control signals for executing the synthesis process.

[0015] This enables efficient control of the synthesis process. In one embodiment, at least a laboratory device is configured to receive a control signal to initiate the synthesis process. In one embodiment, the control data includes control parameters for the synthesis specification. The synthesis control parameters may include reducing the resources for the synthesis process.

[0016] The set of experimental requirements derived from the synthesis specifications relates to the requirements that must be adapted in order to successfully execute the synthesis process according to the synthesis specifications.

[0017] Deriving a set of experimental requirements from a synthesis specification may include · deriving a set of functional requirements from the synthesis specification, and · deriving a set of technical requirements from the synthesis specification. It may include.

[0018] The set of functional requirements derived from the synthesis specification can be the functions required in specific process steps in the synthesis specification.

[0019] The set of functional requirements can include, for example, weighing, mixing, pumping, heating, cooling, temperature control, pressure control, volume measurement, control logic, such as automated pH control or any other in-line analysis.

[0020] The set of technical requirements derived from the synthesis specification can be the technical requirements that need to be realized to perform the process steps in the synthesis specification. The set of technical requirements can include, for example, temperature, flow rate, heating rate, cooling rate, mixer speed / torque, pressure.

[0021] Deriving a set of equipment characteristics from laboratory equipment data related to at least one laboratory equipment device may include · deriving a set of equipment functions from laboratory equipment data related to at least one laboratory equipment device, and · deriving a set of equipment functional capabilities from laboratory equipment data related to at least one laboratory equipment device. It may include.

[0022] The set of equipment characteristics derived from laboratory equipment data related to at least one laboratory equipment device is related to the physical or theoretical characteristics of the equipment included in the laboratory equipment data related to at least one laboratory equipment device.

[0023] The separation between equipment functions and equipment capabilities enables a more efficient allocation of laboratory equipment for the setup of a synthesis process.

[0024] Devices can be selected here such that a necessary number of functional requirements are met by a minimal set of device devices.

[0025] A set of device functions derived from laboratory device data associated with at least one laboratory device device may be related to functions that can be performed by a device with respect to laboratory device data associated with at least one laboratory device device. One device may have one function or multiple functions. Multiple functions are more than one function, more specifically two or more functions, more specifically three or more functions. Device functions can include, for example, weighing, mixing, pumping, heating, cooling, temperature control, pressure control, measurement, control logic, such as automated pH control or any other in-line analysis. An example of one device with two functions is a heater / mixer device, such as a combination of a hot plate / stirrer.

[0026] A set of device functional capabilities derived from laboratory device data associated with at least one laboratory device device may be related to the available capabilities for each of the functions available from the device. The set of device functional capabilities can include, for example, minimum and / or maximum temperature, minimum and / or maximum flow rate, minimum and / or maximum heating rate, minimum and / or maximum cooling rate, minimum and / or maximum mixer speed / torque, minimum and / or maximum pressure, temperature range, flow rate range, heating rate range, cooling rate range, mixer speed / torque range, pressure range.

[0027] The processing device can be a processor. The processing device can be more than one processor or a network of processors. Each of the input device and the output device may include an independent processor, or one processor may control each of the input device and the output device.

[0028] Comparing a set of experimental requirements with a set of device characteristics via a processing device has the advantage that the comparison does not require interaction with a human.

[0029] In one embodiment, comparing a set of experimental requirements with a set of instrument characteristics via a processing device is: • Comparing the set of functional requirements with the set of device functions, • Comparing a set of technical requirements with a set of equipment functional capabilities, It may include.

[0030] Comparing a set of functional requirements to a set of device functions via a processing device may involve evaluating, for each functional requirement in the set of functional requirements, whether at least the corresponding device function is available in the set of device functions. If, for each functional requirement in the set of functional requirements, the corresponding device function is available in the set of device functions, then the set of device functions is considered to conform to the set of functional requirements.

[0031] Comparing a set of technical requirements to a set of equipment capabilities may involve evaluating whether each technical requirement falls within the range of each equipment capability. Laboratory equipment often provides a physical range; for example, a heater may provide the maximum temperature that can be achieved. In this case, identifying whether a technical requirement falls within the range of the heater can be understood as a simple comparison, such as temperature requirement from synthesis specifications < maximum temperature of the technical equipment. When the set of technical requirements falls within the range of the set of equipment capabilities, the set of technical requirements is considered to fit the set of equipment capabilities.

[0032] In one embodiment, providing control data includes providing control data indicating that a set of equipment functions conforms to a set of functional requirements and that a set of equipment functional capabilities conforms to a set of technical requirements, or providing control data using a processing device indicating that a set of equipment functions does not conform to a set of functional requirements and / or that a set of equipment functional capabilities does not conform to a set of technical requirements.

[0033] A step that relies on comparison via an output device, using a processing device to provide control data indicating that a set of instrument characteristics from laboratory instrument data associated with at least one laboratory instrument device conforms to a set of experimental requirements from a synthesis specification, may include providing control data indicating that a set of instrument functions conforms to a set of functional requirements and a set of instrument functional capabilities conforms to a set of technical requirements, or providing control data using a processing device indicating that a set of instrument characteristics from laboratory instrument data associated with at least one laboratory instrument device does not conform to a set of experimental requirements from a synthesis specification, may include providing control data indicating that a set of instrument functions does not conform to a set of functional requirements and / or a set of instrument functional capabilities does not conform to a set of technical requirements.

[0034] The step of providing synthesis specifications via an input device offers high flexibility in changing synthesis specifications for experiments. In chemical manufacturing, new products are continuously being developed, or existing manufacturing processes are being re-examined in the laboratory. Therefore, synthesis specifications for experiments are frequently changed.

[0035] Additionally, or alternatively, the step of providing a synthesis specification may include manually entering the synthesis specification. Manually entering the synthesis specification is beneficial when a new synthesis specification has recently been developed and must be tested for the first time.

[0036] Additionally, or alternatively, the step of providing a synthesis specification may include obtaining the synthesis specification from a synthesis specification database. Obtaining the synthesis specification from a synthesis specification database is particularly useful if the synthesis specification has been developed previously.

[0037] The step of deriving a set of functional requirements from the synthesis specifications adds an abstraction layer that allows for a simple comparison between functional requirements and instrument functions. The step of deriving a set of functions from the synthesis specifications has the advantage of generating general, comparable parameters that can then be further processed by laboratory automation.

[0038] The step of deriving a set of technical requirements from the synthesis specifications adds an abstraction layer that allows for a simple comparison between the set of technical requirements from the synthesis specifications and the technical capabilities of the equipment. The step of deriving a set of technical requirements from the synthesis specifications has the advantage of generating general, comparable parameters that can then be further processed by laboratory automation.

[0039] Separating functional requirements from technical requirements allows for greater flexibility in describing synthesis specifications. Furthermore, it enables more efficient use of laboratory resources, such as laboratory devices.

[0040] The step of providing laboratory equipment data associated with at least one laboratory equipment device via an input device offers greater flexibility in evaluating laboratory equipment.

[0041] Laboratory equipment data associated with at least one laboratory equipment device may be a list of laboratory equipment currently installed and / or configured in the laboratory. Laboratory equipment data associated with at least one laboratory equipment device may also be an empty list, which is particularly useful if no laboratory equipment is currently installed and / or configured.

[0042] Alternatively, or additionally, laboratory equipment data related to at least one laboratory equipment device may be a list of equipment available in the laboratory inventory.

[0043] Alternatively, or additionally, laboratory equipment data associated with at least one laboratory equipment device may be a list of available equipment in the company's inventory list.

[0044] Further instruments can be added even more easily by modifying laboratory instrument data associated with at least one laboratory instrument device.

[0045] The additional or alternative step of providing laboratory equipment data associated with at least one laboratory equipment device may include manually entering a list of laboratory equipment. Manually entering laboratory equipment data associated with at least one laboratory equipment device is beneficial when new equipment is added. Manually entering laboratory equipment data associated with at least one laboratory equipment device is beneficial when the list of laboratory equipment relates to equipment currently installed and / or configured in the laboratory.

[0046] The additional or alternative step of providing laboratory equipment data associated with at least one laboratory equipment device may include obtaining laboratory equipment data associated with at least one laboratory equipment device from an equipment database. Loading laboratory equipment data associated with at least one laboratory equipment device from an equipment database is particularly useful if the laboratory equipment data associated with at least one laboratory equipment device relates to equipment available in the laboratory inventory or equipment available in the company's inventory list.

[0047] Laboratory equipment data associated with at least one laboratory equipment device may include the brand name and / or device name of the laboratory equipment.

[0048] The step of deriving a set of instrument functions from laboratory instrument data associated with at least one laboratory instrument device adds an abstraction layer that allows for a simple comparison between functional requirements and instrument functions. This results in generalizing the device and generating general, comparable parameters that can then be further processed by laboratory automation. This abstraction layer further allows for the consideration that a single instrument may include one or more functions. A magnetic stirrer, for example, often also has an integrated heating function.

[0049] The step of deriving a set of instrument functional capabilities from laboratory instrument data associated with at least one laboratory instrument device adds an abstraction layer that allows for a simple comparison between the set of technical requirements from the synthesis specifications and the technical instrument functional capabilities. This results in the generalization of the device and the generation of general, comparable parameters that can then be further processed in laboratory automation.

[0050] Separating equipment functions from equipment functional capabilities allows for greater flexibility in describing equipment.

[0051] The step of comparing a set of functional requirements with a set of instrument functions via a processing device makes it possible to determine whether all required functions can be performed when using an instrument from the provided laboratory instrument data associated with at least one laboratory instrument device. This prevents selecting an instrument for a setup that cannot perform all the required functions of the synthesis specification. For example, if a functional requirement in the synthesis specification requires a heater, the comparison step will reveal whether one instrument that provides the heater function exists in the laboratory instrument data associated with at least one laboratory instrument device.

[0052] The step of comparing a set of technical requirements with a set of equipment functional capabilities via a processing device makes it possible to determine whether the set of technical requirements can be met. This prevents selecting equipment for a setup that cannot perform all the required functions of the synthesis specification. For example, if the technical requirement is a heater that provides a temperature of 100°C, the comparison step will reveal whether any of the heaters in the laboratory equipment data associated with at least one laboratory equipment device can provide a temperature of 100°C.

[0053] The step of providing control data, which demonstrates compliance with the requirements of the functional set and synthesis specifications, by comparison using a processing device, may include providing control data to the user. This has the advantage of providing the experimenter with feedback on all the instruments necessary to carry out the planned experiment.

[0054] Alternatively, or additionally, the step of providing control data indicating compliance with the requirements of the set of functions and the synthesis specification, relying on comparison via an output device, may include providing to trigger further method steps.

[0055] This provides greater flexibility to the method and could even make it possible to fully automate the experiment.

[0056] The step of providing control data indicating that the set of instrument functions does not conform to the set of functional requirements, and / or that the set of instrument functional capabilities does not conform to the set of technical requirements, by relying on comparison via an output device, may include providing control data to the user. This has the advantage of providing the experimenter with feedback on all the instruments necessary to carry out the planned experiment.

[0057] Alternatively, or additionally, a step of providing control data indicating that the set of equipment functions does not conform to the set of functional requirements, and / or that the set of equipment functional capabilities does not conform to the set of technical requirements, by relying on comparison via an output device, may include triggering a further method step.

[0058] This method offers greater flexibility and may even allow for the complete automation of the setup workflow for setting up planned experiments.

[0059] In one embodiment, the composite specification may be provided in a prescribed format. This prescribed format allows for the more reliable derivation of a set of functional requirements and a set of technical requirements from the composite specification. Examples of a prescribed composite specification may include, for example, a table, i.e., a structured text format. A suitable structured text format may be a JSON file or a JSON type file.

[0060] In one embodiment, the step of deriving a set of experimental requirements from the synthesis specifications may additionally or alternatively include deriving setting requirements.

[0061] The configuration requirements reflect how the functionality needs to be configured to reflect the experimental process flow.

[0062] Configuration requirements can be understood as the specific sequence of functions necessary to perform the synthesis specification. For example, before a blood vessel can perform the task of delivering fluid into the blood vessel, a pump for delivering fluid into the blood vessel must be configured.

[0063] Using configuration requirements allows for a more accurate reflection of the synthesis specification workflow. Additionally, or alternatively, configuration requirements can be understood as the necessary physical connections between functions.

[0064] In one embodiment, the step of deriving a set of instrument characteristics from laboratory instrument data associated with at least one laboratory instrument device may, alternatively or additionally, include deriving an instrument configuration. The instrument configuration may reflect how the instrument is configured. This is particularly useful when the laboratory instrument data associated with at least one laboratory instrument device represents a list of laboratory instruments currently installed and / or configured in the laboratory. The instrument configuration may include associations with other instruments.

[0065] In one embodiment, the step of comparing a set of experimental requirements with a set of instrument characteristics via a processing device may include comparing setting requirements with instrument settings. By comparing setting requirements with instrument settings, further information is obtained. This further information can be used for setup after the synthesis process according to the synthesis specifications.

[0066] This is particularly useful when laboratory equipment data associated with at least one laboratory equipment device represents a list of laboratory equipment currently installed and / or configured in the laboratory. Then, for example, a decision can be made to use the installed laboratory equipment without modifying the configuration.

[0067] In one embodiment, providing control data includes providing control data using a processing device that indicates that the equipment configuration conforms to the configuration requirements, or providing control data using a processing device that indicates that the equipment configuration does not conform to the configuration requirements.

[0068] A comparison-dependent step, which involves using a processing device to provide control data indicating that a set of instrument characteristics from laboratory instrument data associated with at least one laboratory instrument device conforms to a set of experimental requirements from a synthesis specification, may include indicating that the instrument configuration conforms to the configuration requirements, or providing control data using a processing device indicating that a set of instrument characteristics from laboratory instrument data associated with at least one laboratory instrument device does not conform to a set of experimental requirements from a synthesis specification, may include indicating that the instrument configuration does not conform to the configuration requirements.

[0069] In one embodiment, the step of deriving a set of experimental requirements from the synthesis specifications may, alternatively or additionally, include deriving constituent requirements.

[0070] Constituent requirements may include constraints or limitations on the functional capabilities of a single device. For example, if a synthesis specification requires heating water, it may be significant to limit the maximum temperature of the heating device to below 100°C. Constituent requirements may also relate to safety regulations. Safety requirements are particularly important in the chemical industry.

[0071] The step of deriving a set of instrument characteristics from laboratory instrument data associated with at least one laboratory instrument device may, alternatively or additionally, include deriving an instrument configuration. The instrument configuration may reflect how the instrument is currently configured. This could be boundary conditions that a single instrument is enabled to provide, such as the maximum heating rate of the maximum temperature of a heating device. This is particularly useful when the laboratory instrument data associated with at least one laboratory instrument device represents a list of laboratory instruments currently installed and / or configured in the laboratory.

[0072] The step of comparing the set of experimental requirements with the set of instrument characteristics via the processing device may include comparing the instrument configuration with the configuration requirements. When the instrument configuration conforms to the experimental requirements, it is considered to conform to the synthesis specification requirements. When the instrument configuration deviates from the required configuration, it is considered not to conform to the experimental requirements.

[0073] Further information can be obtained by comparing the configuration requirements with the equipment configuration. This additional information can be used for setup after the synthesis process according to the synthesis specifications.

[0074] This is useful when laboratory equipment data associated with at least one laboratory equipment device represents a list of laboratory equipment currently installed and / or configured in the laboratory. Then, for example, a decision may be made to use the installed laboratory equipment without modifying its configuration.

[0075] In one embodiment, providing control data includes providing control data using a processing device that indicates that the equipment configuration conforms to the configuration requirements, or providing control data using a processing device that indicates that the equipment configuration does not conform to the configuration requirements.

[0076] Steps that depend on comparison Providing control data using a processing device that shows that a set of instrument characteristics from laboratory instrument data associated with at least one laboratory instrument device conforms to a set of experimental requirements from a synthesis specification may include showing that the instrument configuration conforms to the configuration requirements. or Providing control data using a processing device that indicates that a set of instrument characteristics from laboratory instrument data associated with at least one laboratory instrument device does not conform to a set of experimental requirements from a synthesis specification may include indicating that the instrument configuration does not conform to the configuration requirements.

[0077] Including the configuration in this method reduces the risk of performing the synthesis process using settings that may violate the constraints.

[0078] In one embodiment, control data is provided using a processing device, indicating that a set of instrument characteristics from laboratory instrument data associated with at least one laboratory instrument device conforms to a set of experimental requirements from a synthesis specification, followed by the execution of an experiment based on the control data.

[0079] In one embodiment, the experimental step may follow a comparison-dependent step via an output device, in which a processing device is used to provide control data indicating that a set of instrument characteristics from laboratory instrument data associated with at least one laboratory instrument device conforms to a set of experimental requirements from a synthesis specification.

[0080] This enables the automation of the synthesis process. All requirements necessary for the synthesis process are confirmed and verified, and only after this verification is the control data provided to execute the synthesis process.

[0081] In one embodiment, the step of carrying out the synthesis process may be followed by a classification of whether or not the synthesis process was successful.

[0082] In one embodiment, the method may further include storing the composite specifications in a composite specification database along with the classification.

[0083] Storing the synthesis specifications along with the classification of whether the synthesis process was successful or not makes it possible to obtain information for subsequent experiments.

[0084] In one embodiment, the memory may further include the step of storing information that the synthesis process was performed using a modified synthesis specification.

[0085] Storing the modified synthesis specifications, along with classifying whether the synthesis process was successful or not, allows for obtaining information for subsequent experiments. Storing information that the synthesis process was performed using the modified synthesis specifications provides relevant information for future operations.

[0086] In one embodiment, the memory may further include storing information that the synthesis process was performed using modified laboratory equipment data associated with at least one laboratory equipment device. Storing the modified laboratory equipment data associated with at least one laboratory equipment device, along with a classification of whether the synthesis process was successful or not, makes it possible to obtain information for subsequent experiments. Storing information that the synthesis process was performed using modified laboratory equipment data associated with at least one laboratory equipment device provides relevant information for future operations.

[0087] The method may further include a step of storing information that the synthesis process was performed using human interaction. Storing information that the synthesis process was performed using human interaction provides relevant information for future operations.

[0088] In one embodiment, after a comparison-dependent step, a processing device may be used to provide control data indicating that a set of instrument characteristics from laboratory instrument data associated with at least one laboratory instrument device does not conform to a set of experimental requirements from a synthesis specification, followed by providing information on which experimental requirements are not conformed.

[0089] In one embodiment, providing control data indicating which experimental requirements are not met includes providing a list of non-compliant functional and / or technical requirements.

[0090] In a further embodiment, providing information on which experimental requirements are not met may include providing a list of non-compliant functional and / or technical requirements.

[0091] Such lists make it easy to identify which steps of the synthesis process cannot be performed due to the equipment in the laboratory equipment data associated with at least one laboratory equipment device.

[0092] Furthermore, the step of providing a list of non-compliant functional and / or technical requirements may include quantitative values ​​relating to the discrepancy between the technical requirements and the equipment capabilities.

[0093] This further information allows experimenters to modify synthesis specifications so that experimental requirements are modified to conform to instrument capabilities. For example, if the technical requirements from the synthesis specifications require 150°C, but the available heating devices in the laboratory instrument data associated with at least one laboratory instrument device can only provide 140°C, the synthesis specifications can be modified to require only 140°C.

[0094] In one embodiment, after a comparison-dependent step, a processing device is used to provide control data indicating that a set of instrument characteristics from laboratory instrument data associated with at least one laboratory instrument device does not conform to a set of experimental requirements from a synthesis specification. a. Modify the synthesis specifications, and / or b. Replacing the device with another device that meets the experimental requirements, and / or c. Assign experimental requirements to the experimenter. This may lead to continued suggestions for changing the setup.

[0095] In one embodiment, the synthesis specification may be modified so that the set of experimental requirements matches the set of instrument characteristics from laboratory instrument data associated with at least one laboratory instrument device. In one embodiment, the modified synthesis specification may be stored in a database.

[0096] In one embodiment, the modified synthesis specification may then be provided to the processing device as a synthesis specification. The method may then proceed to the steps of re-deriving and comparing.

[0097] This has the advantage that all experimental requirements are always evaluated before proceeding with the experiment. This significantly enhances safety.

[0098] The step of modifying the synthesis specifications can be particularly useful when the unsuitable experimental requirements are close to the instrument function of laboratory instrument data associated with at least one laboratory instrument device.

[0099] In one embodiment, the method may further replace a device from laboratory instrument data associated with at least one laboratory instrument device that does not meet the experimental requirements, and select another device that does meet the experimental requirements.

[0100] In this embodiment, the method may further include modifying laboratory equipment data associated with at least one laboratory equipment device such that the selected device is included in the modified laboratory equipment data associated with at least one laboratory equipment device.

[0101] The method may further include the step of storing modified laboratory equipment data associated with at least one laboratory equipment device in a database. The method may further include the step of providing the processing device with the modified laboratory equipment data associated with at least one laboratory equipment device as laboratory equipment data associated with at least one laboratory equipment device. The method may then proceed again to the derivation and comparison steps.

[0102] This ensures that all experimental requirements are met before conducting the experiment. In one embodiment, the method may further include assigning unsuitable experimental requirements to the experimenter.

[0103] Assigning non-compliant functional requirements may include generating a device in modified laboratory equipment data associated with at least one laboratory equipment device, and storing in the modified laboratory equipment data associated with at least one laboratory equipment device the experimental requirements assigned to the generated device. This allows experiments to be performed according to the synthesis specification, even if no physical instrument is capable of performing all the required steps in the synthesis specification.

[0104] The method may further include the step of storing modified laboratory equipment data associated with at least one laboratory equipment device in a database. The method may further include the step of providing the processing device with the modified laboratory equipment data associated with at least one laboratory equipment device as laboratory equipment data associated with at least one laboratory equipment device. The method may then proceed again to the derivation and comparison steps.

[0105] This ensures that all experimental requirements are met before conducting the experiment. Optionally, the method may include a step of receiving user input authorizing that the composite specification be executed in a modified form.

[0106] In one embodiment, after providing control data indicating that the set of instrument characteristics and the composite specifications do not meet experimental requirements, a step may follow in which, through human interaction, a list of recommendations for substituting the functional and non-functional requirements of the composite specifications is provided. This allows the experimenter to interact with the human to perform the missing functions or support the instrument capabilities in order to meet the experimental requirements.

[0107] This method may further include providing guidance information related to which functions must be performed through human interaction while the experiment is running. This makes it possible to avoid manually running the experiment and rebuilding the experimental setup for even slight deviations from the synthesis specification requirements.

[0108] In one embodiment, a step of providing control data indicating that the set of functions does not conform to the requirements of the synthesis specification may be followed by a step of proposing to rebuild the experimental setup. This step may include control data indicating the proposal to rebuild the experiment. This step may be performed after a step of providing information on which experimental requirements are not conformed, which may include providing a list of non-conforming functional and / or technical requirements.

[0109] Following the step of proposing reconstruction, the processing device may then receive inventory laboratory equipment data associated with at least one laboratory equipment device.

[0110] The inventory list of equipment may be a list of equipment available in the laboratory's inventory. Alternatively, inventory laboratory equipment data associated with at least one laboratory equipment device could be a list of available equipment in a company's inventory list.

[0111] The step of providing inventory laboratory equipment data associated with at least one laboratory equipment device may be followed by a step of deriving a set of inventory equipment characteristics from the inventory laboratory equipment data associated with at least one laboratory equipment device.

[0112] In addition, the method may include a step of comparing a list of non-compliant functional and / or technical requirements with a set of inventory equipment characteristics from inventory laboratory equipment data associated with at least one laboratory equipment device, via a processing device.

[0113] The method may further include a step of deriving a list of compliant equipment. The list of compliant equipment includes equipment that provides functional and / or technical requirements that were not met in the provided laboratory equipment data associated with at least one laboratory equipment device.

[0114] In particular, the list of compliant laboratory equipment may include all equipment that meets the technical and functional requirements of the synthesis specifications.

[0115] This method may further include, after the step of deriving a list of suitable equipment, providing the user with a list of suitable laboratory equipment.

[0116] This may be beneficial if more than one instrument meets the functional and technical requirements. The experimenter can then select and choose several instruments from the list of suitable laboratory instruments. The list of suitable laboratory instruments may be in alphabetical order. In other examples, data on suitable laboratory instruments associated with at least one laboratory instrument device may be ordered according to the availability of instruments in the data on suitable laboratory instruments associated with at least one laboratory instrument device, or according to the number of devices. In other examples, the list of suitable laboratory instruments may be ordered according to the physical distance of the instruments from the laboratory.

[0117] Following the step of providing the experimenter with a list of suitable laboratory equipment, the process may be followed by a step of selecting equipment from the data of suitable laboratory equipment associated with at least one laboratory equipment device.

[0118] Following the step of selecting an instrument from data of suitable laboratory instruments associated with at least one laboratory instrument device, the experimenter may be required to acknowledge that the experimental setup has been modified according to the instrument selected from data of suitable laboratory instruments associated with at least one laboratory instrument device.

[0119] After approval that the experimental setup has been modified according to the equipment selected from the data of the compatible laboratory equipment associated with at least one laboratory equipment device, new laboratory equipment data is generated for at least one laboratory equipment device.

[0120] The method can then be carried out using modified laboratory instrument data associated with at least one laboratory instrument device. This may be repeated until all experimental requirements from the synthesis specifications are met.

[0121] In a further embodiment, providing information on which experimental requirements are not met may include providing a list of non-compliant constituent requirements.

[0122] Furthermore, after the step of providing a list of non-compliant configuration requirements, it may be followed by providing instructions to modify the equipment configuration according to those requirements.

[0123] This raises the experimenter's awareness that not all constituent requirements are met and provides support in preparing the experiment. This can enhance safety.

[0124] In an alternative example, the processing device may be configured to adapt to the equipment configuration according to configuration requirements via a programming interface.

[0125] This can further support the experimenter and, therefore, further enhance safety. In a further embodiment, providing information on which experimental requirements are not met may include providing a list of the setting requirements that are not met.

[0126] Furthermore, after providing a list of non-compliant configuration requirements, it may be followed by providing suggestions to modify the equipment settings according to those requirements.

[0127] This raises the experimenter's awareness that not all setting requirements are met and provides support in preparing the experiment. This can enhance safety.

[0128] Changing equipment settings is a manual process. A further step, such as obtaining the experimenter's approval that the equipment settings have been changed, may occur after the step of providing a proposal to change the equipment settings according to the setting requirements.

[0129] This could further support the experimenter and therefore enhance safety. Alternatively, or additionally, the configuration may include providing the user with a virtual representation of the functionality. This virtual representation of functionality may be configured in the order of the process flow in the synthesis specification.

[0130] The configuration steps may further include defining technical requirements from the synthesis specification for each function.

[0131] In one embodiment, providing control data using a processing device indicating that a set of instrument characteristics from laboratory instrument data associated with at least one laboratory instrument device does not conform to a set of experimental requirements from a composite specification may further include providing a warning when the discrepancy between the technical requirements and the instrument's functional capabilities is within a threshold range. This may allow the process to proceed without modifying the composite specification and / or the laboratory instrument data associated with at least one laboratory instrument device.

[0132] According to one embodiment, a computer program or computer program product or computer-readable non-volatile storage medium includes computer-readable instructions that, when loaded and executed by a processing device, perform the methods disclosed herein.

[0133] According to one embodiment, a system is proposed, comprising an input device, an output device, and a processing device configured to carry out the method disclosed herein.

[0134] In one view, a system is proposed for controlling a synthesis process for a chemical or biological product, comprising at least one laboratory instrument device and a synthesis specification control module including an input interface, an output interface, and a processing device configured to carry out method steps of a control method as disclosed herein.

[0135] This disclosure applies to the systems, methods, computer programs, computer-readable non-volatile storage media, and computer program products also disclosed herein. Therefore, there is no difference between the systems, methods, computer programs, computer-readable non-volatile storage media, or computer program products. All features are disclosed in relation to the systems, methods, computer programs, computer-readable non-volatile storage media, and computer program products disclosed herein. [Brief explanation of the drawing]

[0136] [Figure 1] This is a flowchart of the disclosed method. [Figure 2] This is a schematic diagram of the system for implementing this method. [Figure 3] This figure shows an exemplary embodiment of a system including multiple laboratory equipment devices. [Figure 4] This is a block diagram of an exemplary system architecture for an automated laboratory. [Figure 5] This is an example workflow for a system that controls the synthesis process. [Modes for carrying out the invention]

[0137] Detailed explanation In one example, the synthesis specification may be the one for the synthesis of the fatty acid alkyl ester presented below. 250 g of the provided fatty acid is heated to 60°C in a round-bottom flask equipped with a magnetic stirring bar. After 15 minutes, the fatty acid is dissolved, and the resulting mixture is stirred at 100 rpm for 15 minutes. Next, 200 ml of this dissolved fatty acid and 20 ml of hydrochloric acid are delivered within 10 minutes using two independent dosing pumps into a preheated reaction chamber (60°C) equipped with a distillation bridge and an anchor stirrer set to 200 rpm. The reaction temperature is then raised to 140°C, and a total of 480 ml of ethyl alcohol is added to the resulting reaction mixture over a period of longer than 240 minutes. Excess alcohol and reaction water are continuously removed by distillation. The reaction mixture is further stirred at 200 rpm at 140°C for 120 minutes. The reaction mixture is then cooled to room temperature (20°C) within 20 minutes to produce the desired fatty acid alkyl ester.

[0138] In this example, the synthesis specification was provided in the form of a JSON type file. material: Material I fatty acid Amount: 250g Material II hydrochloric acid Amount: 20ml Material III ethyl alcohol Amount: 480ml function: Contains: Container I Type: Round-bottom flask Minimum volume: 300ml Maximum volume: >300ml Composition: Filled with material I Connection destination: Dosage pump I / / Configuration requirements Container II Type: Flask Minimum volume: 25ml Maximum volume: >25ml composition: Filling: Material II setting: Connection destination: Administration pump II Container III Type: Flask Minimum volume: 500ml Maximum volume: >500ml composition: Filling: Material III setting: Connection destination: Administration pump III Container IV Type: Reaction chamber Minimum volume: 750ml Maximum volume: >750ml Filling: Material I Material II Material III product setting: Connection destination: Dosage pump I Dosage pump II Administration Pump III heating: Heater I: Type: Irrelevant Minimum temperature: 60℃ Maximum temperature:>=60℃ setting: Connection destination: Container I composition: Temperature limit: 70℃ / / Avoid overheating / / Heater II: Type: Irrelevant Minimum temperature: 140℃ Maximum temperature:>=140℃ setting: Connection destination: Reaction Chamber I composition: Temperature limit: 150℃ / / Avoid overheating / / mixture: Mixer I: Type: Magnetic stirrer Minimum RPM: 100 Max RPM:>=100 setting: Connection destination: Container I composition: RPM limit: 105 / / Avoid spillage / / Mixer II: Type: Anchor stirrer Minimum RPM: 200 Max RPM:>=200 setting: Connection destination: Reaction Chamber I composition: RPM limit: 210 / / Avoid spillage / / Administration: Administration pump I: Type: Irrelevant Minimum administration rate: <= 20 ml / min Maximum dosing rate >= 20 ml / min setting: connection: Input to container I The output is directed to container IV. composition: Dosage limit: 25 / / Avoid spillage / / Administration pump II: Type: Irrelevant Minimum dosing rate: <= 2 ml / min Maximum dosing rate >= 2 ml / min setting: connection: Input to container II Output to container IV composition: Dosage limit: 2.5 / / Avoid spillage / / Administration pump II: Type: Irrelevant Minimum administration rate: <= 20 ml / min Maximum dosing rate >= 20 ml / min setting: connection: Input to container III The output is directed to container IV. composition: Dosage limit: 2.5 / / Avoid spillage / / communication: Type: None required Distillation bridge: Type: N / A setting: connection: Input to container IV The steps of the synthesis process can be provided in the form of a timetable within a JSON type file. See below.

[0139] [Table 1]

[0140] Providing synthesis specifications in JSON format allows for easy derivation of experimental requirements by parsing. In this example, only obvious requirements and functions are shown for illustrative purposes. The list of technical requirements in the synthesis specifications may be more detailed. In another example, the viscosity of the fluid in the reaction may be provided, and in this case, it would be beneficial if the torque required to agitate the viscous fluid were provided as a technical requirement.

[0141] The list of laboratory equipment is for illustrative purposes only. Further technical capabilities may also be provided. If viscosity is given in the synthesis specifications, technical capabilities may be provided that can provide information regarding the available torque of the mixer.

[0142] In this example, laboratory equipment data associated with at least one laboratory equipment device is also provided in the form of a JSON type file. Other formats for providing laboratory equipment data associated with at least one laboratory equipment device are also conceivable in other examples.

[0143] Laboratory equipment data associated with at least one laboratory equipment device: Device name: IKA C-MAG HS 7 • Device functions: ·heating Type: Heating plate Heating power: 1000W Unit: °C Heating range: Minimum temperature: room temperature Maximum temperature: 500℃ Setting range: Minimum temperature: 0℃ Maximum temperature: 500℃ Setting accuracy: 5℃ composition: Temperature limit: 70℃ ·mixture: Type: Magnetic stirrer Minimum RPM:50 Max RPM: 1500 composition: RPM limit 110 Settings: N / A Device name: Heidolph Hei-Connect • Device functions: ·heating Type: Heating plate Heating power: 800W Unit: °C Heating range: Minimum temperature: 20℃ Maximum temperature: 300℃ Setting range: Minimum temperature: 20℃ Maximum temperature: 300℃ Setting accuracy: 1℃ composition: N / A ·mixture: Type: Magnetic stirrer Minimum RPM: 100 Max RPM: 1400 Device name: Lauda Pro P2E • Device functions: ·heating Type: Thermostat Heating power: 2500W Unit: °C Heating range: Minimum temperature: 80℃ Maximum temperature: 250℃ Setting range: Minimum temperature: 80℃ Maximum temperature: 250℃ Setting accuracy: 0.05℃ composition: N / A mixture: Device name: Heidolph Hei-TORQUE Precision 100 • Device functions: ·mixture Type: Anchor stirrer Minimum RPM: 10 Max RPM:2000 Maximum torque: 100 Ncm Maximum viscosity: 60000mPa Maximum volume: 50L setting: N / A composition: RPM limit: N / A Device name: IKA EUROSTAR 100 control • Device functions: ·mixture Type: Anchor stirrer Minimum RPM: 0 Max RPM: 1300 Maximum torque: 100 Ncm Maximum viscosity: 70000mPa Maximum volume: 100L setting: N / A composition: RPM limit: N / A Device name: IKA EUROSTAR 7.5 digital • Device functions: ·mixture Type: Anchor stirrer Minimum RPM:50 Max RPM:2000 Maximum torque: 7.5 Ncm Maximum viscosity: 4000mPa Maximum volume: 5L setting: N / A composition: RPM limit: N / A Administration: Device name: KNF Simdos02 • Device functions: Administration type: Minimum dose rate: 0.0003 Maximum administration rate: 0.02 L / min Maximum pressure: 6 bar setting: connection: N / A composition: N / A Device name: KNF Simdos10 • Device functions: Administration type: Minimum dose rate: 0.001 Maximum administration rate: 0.1 L / min Maximum pressure: 6 bar setting: connection: N / A composition: N / A Device name: ISMATEC Reglo ICC • Device functions: Administration type: Minimum dosing rate: 0.001 ml / min Maximum administration rate: 35 ml / min Maximum pressure: 1 bar setting: connection: N / A composition: N / A Figure 1 shows an example of a workflow according to the present invention.

[0144] In step 100, the synthesis specifications for the synthesis of the fatty acid alkyl ester are received by the processor 4200 shown in Figure 2. In this example, the synthesis specifications have the JSON-like structure described above.

[0145] In this example, the synthesis specifications are provided from database 4500. In an alternative example, the synthesis specifications may be provided by input / output device 4300.

[0146] In step 200, a set of experimental requirements is derived from the synthesis specification. In this example, the derivation step includes deriving functional requirements from the synthesis specification. The derivation is performed by parsing the JSON type synthesis specification file using processor 4200. In this example, the functional requirements are as follows: Inclusion: 4x; Heating: 2x; Mixing: 2x; Dosage: 3x.

[0147] In alternative examples, the required materials may be provided as functional requirements. Providing materials allows for the provision of an additional checklist that the experimenter may need to approve to determine whether the materials are available for the experiment.

[0148] The step of deriving a set of experimental requirements from the synthesis specifications further includes deriving a set of technical requirements from the synthesis specifications.

[0149] As an example, the technical requirements for heater I, used to melt fatty acids, are described in more detail. The technical requirements for the synthesis specification do not require a specific type of heater, but a minimum temperature of 60°C must be reached. The configuration requires an upper limit of 70°C to prevent overheating.

[0150] The step of deriving the set of experimental requirements from the synthesis specifications further includes the following: Deriving the set of experimental requirements from the synthesis specifications is equivalent to deriving the setting requirements, and This includes deriving the constituent elements.

[0151] The synthesis specifications further provide requirements related to the setup of the experimental configuration. This is beneficial because it allows us to provide experimenters with guidance on how to set up the experimental layout.

[0152] In step 300, laboratory equipment data associated with at least one laboratory equipment device is received by the processing device via the input device. In this example, the input device may be the database 4500.

[0153] In step 400, the processor 4200 derives a set of instrument characteristics from laboratory instrument data associated with at least one laboratory instrument device. In this example, the step of deriving a set of instrument characteristics from laboratory instrument data associated with at least one laboratory instrument device includes deriving a set of instrument functions from laboratory instrument data associated with at least one laboratory instrument device, and deriving a set of instrument functional capabilities from laboratory instrument data associated with at least one laboratory instrument device. In this example, the laboratory instrument data associated with at least one laboratory instrument device includes information on which devices are currently installed and their setup in the laboratory. In this example, three heating devices are available in the laboratory instrument data associated with at least one laboratory instrument device.

[0154] In this example, the step of deriving a set of instrument characteristics from laboratory instrument data associated with at least one laboratory instrument device is: • Deriving device settings, and, • Deriving the equipment configuration It also includes.

[0155] Step 500, which compares a set of experimental requirements with a set of instrument characteristics via a processing device, in this example includes comparing a set of functional requirements with a set of instrument functions and comparing a set of technical requirements with a set of instrument functional capabilities. From laboratory instrument data associated with at least one laboratory instrument device, it is derived that there are three heating devices. Therefore, the step of comparing a set of functional requirements with a set of instrument functions returns that it conforms to the function associated with the first heating function. The step of comparing a set of technical requirements with a set of instrument functional capabilities returns that the "Lauda Pro P2E" of heater 3 does not conform to the technical requirements because the minimum temperature is 80°C.

[0156] Step 500, which compares the set of experimental requirements with the set of instrument characteristics via a processing device, in this example, • Compare the configuration requirements with the device settings, and • Compare the equipment configuration with the configuration requirements. It also includes.

[0157] The step of comparing the equipment configuration with the configuration requirements returns that the "IKA C-MAG HS 7" of heater 1 already meets the configuration requirement for a temperature limit of 70°C.

[0158] The step of comparing the configuration requirements with the equipment configuration returns that none of the heaters meet the requirements, and in this example, none of the heaters contain any configuration information.

[0159] In this example, in step 800, the processing device provides control data indicating that the set of instrument characteristics from laboratory instrument data associated with at least one laboratory instrument device does not conform to the set of experimental requirements from the synthesis specification.

[0160] In this example, control data is provided to the input / output device 4300. Step 800 further includes providing information on which experimental requirements are not met. In this case, the information includes a list of non-compliant functional and / or technical requirements, which in this example includes non-compliance with the configuration requirements for heater 1.

[0161] Step 900 includes providing instructions to change the equipment configuration according to configuration requirements. In step 920, the experimenter changes the configuration of the equipment, and the modified laboratory equipment data associated with at least one laboratory equipment device is stored in the database 4500. The modified laboratory equipment data associated with at least one laboratory equipment device is then provided to the processing device as laboratory equipment data associated with at least one laboratory equipment device. Furthermore, the method restarts in step 400.

[0162] Here, the step of comparing the set of experimental requirements with the set of instrument characteristics via a processing device returns that the set of instrument characteristics from laboratory instrument data associated with at least one laboratory instrument device conforms to the set of experimental requirements from the composite specification. In step 600, control data indicating that the set of instrument characteristics from laboratory instrument data associated with at least one laboratory instrument device conforms to the set of experimental requirements from the composite specification is provided to the input / output device, which in this example is a touchpad.

[0163] In step 700, the synthesis process is performed. In optional settings, guide information is provided. Guide information that guides the experimenter through the steps of the synthesis specification.

[0164] In step 940, the success or failure of the synthesis process is determined. In step 960, regardless of whether the synthesis process was successful or not, the synthesis specifications are stored in database 4500 using a classifier. In this example, laboratory equipment data related to at least one laboratory equipment device used to carry out the synthesis process is further stored in database 450.

[0165] While the above example only explicitly illustrates a workflow related to a single heating device, it is clear that this method can generally be applied to all functional and technical requirements of a synthesis specification.

[0166] An example of a system 4000 suitable for carrying out the method described above is shown in Figure 2. A processing device 4200 is configured to carry out the method steps described. A database 4500 provides the processing device with synthesis specifications. In this example, the database 4500 further provides laboratory equipment data associated with at least one laboratory equipment device. In other examples, more than one database may be used, and in particular, the laboratory equipment data associated with at least one laboratory equipment device may be contained in a database separate from the synthesis specifications database. In this example, the processing device is a server, and the input / output interface 4300 is a touchpad with a touchscreen.

[0167] Figure 3 shows an exemplary embodiment of a system including multiple laboratory equipment devices. The system in Figure 3 represents a distributed system including multiple laboratory instrument devices 1102, 1104, and 1106, a composite specification control module 1100, and one or more user devices 1108. The laboratory instrument devices 1102, 1104, and 1106 can transmit data signals collected from various sensors and actors. Such data may include actor settings, sensor data set points, deviations from set points, and / or operational data, such as initial operational data, updated operational data, or current operational data.

[0168] The synthetic specification control module 1100 may be a server-based distributed computing environment for storing and performing calculations on multiple cloud servers accessible via the internet. The synthetic specification control module may also be a processing device including input and output interfaces.

[0169] Laboratory equipment devices 1102, 1104, and 1106 can share data signals with user device 1108 via the synthesis specification control module 1100. A communication channel between user device 1108, laboratory equipment devices 1102, 1104, and 1106, and the synthesis specification control module 1100 can be established through a wired communication protocol or a wireless communication protocol. A wireless local area network (WLAN), such as Wireless Fidelity (Wi-Fi), can be established.

[0170] The first laboratory equipment device 102 may be configured to perform a first function in the synthesis specification process, and the second laboratory equipment device 104 may be configured to perform a second function in the synthesis specification process.

[0171] The first function may be the pumping of the material into the reaction chamber according to the synthesis specifications, and the second function may be the heating of the material.

[0172] Figure 4 shows a block diagram of an exemplary system architecture of an automated laboratory system 1000 for controlling a synthesis process, including laboratory equipment devices 1102, a network 1150, a synthesis specification control module 1100, and a client device 1108.

[0173] The automated laboratory system includes a laboratory equipment device layer 1152 as part of the laboratory equipment device 1102, a composite specification control module layer 1154 associated with the composite specification control module 1100, and a remote control or client layer 1156 associated with the client device 1108.

[0174] The laboratory equipment device layer 1152 can be divided into several layers: hardware, middleware, and interface layers. The hardware layer relates to hardware resources, such as sensors and actuators, particularly for controlling the synthesis process. The middleware relates to any known middleware for laboratory or factory synthesis processes. One example is LABS / QM, which provides different abstractions to hardware, networks, and operating systems, such as low-level device control and message transmission. The communication layer relates to communication protocols, one of which may be REST, implemented over different transmission protocols (i.e., UDP, TCP, telemetry) that enable the exchange of messages between the laboratory equipment control module and the laboratory equipment device. Such messages may include, for example, equipment characteristic data related to the laboratory equipment device, such as equipment configuration data, equipment function data, equipment capability data, and equipment setting data. Such a software architecture enables the control and monitoring of the laboratory equipment device without requiring interaction with the hardware. A further application layer enables the modification of the equipment configuration of the laboratory equipment device. The application layer further enables the actuators to be operated according to the control data provided by the synthetic specification control module.

[0175] The synthetic specification control module layer 1154 may include a high-capacity storage layer, a computing layer, and an interface layer. The storage layer is configured to provide high-capacity storage for the synthetic specification. The storage layer is further configured to receive high-capacity storage for streams of data provided from laboratory instrument devices. Each laboratory instrument device may be configured to stream, for example, operational data, sensor data, and status data in real time. The storage layer is further configured to store laboratory instrument characteristic data provided by the laboratory instrument devices. The laboratory instrument devices may be configured to provide instrument characteristic data to the synthetic specification control module via a network interface. Such data may be stored in a structured database, such as an SQL database, or in a distributed file system, such as HDFS, or a NoSQL database, such as HBase or MongoDB. The synthetic specification control module layer may also include an application layer. If the synthetic specification control module is deployed on a cloud service, the computing layer allows the application layer to customize the functions provided by the standard cloud service to perform the computing layer and computational processes. The application layer may be configured to perform computational processes based, for example, the synthetic specification, laboratory instrument characteristic data, and inputs received from client devices.

[0176] Such computational processes may include a) streaming sensor data provided by the laboratory instrument device 1102, b) analyzing laboratory instrument characteristic data provided by the laboratory instrument device 1102, c) identifying or generating operational data for the laboratory instrument device 1102, d) updating the operational data for the laboratory instrument device 1102, e) providing initial operational data for the laboratory instrument device 1102, and f) identifying operational data based on sensor data. Such applications may require real-time application processing when new events are detected and may require dynamic readjustment of control data to ensure optimal synthesis.

[0177] The interface layer may implement web services, network interfaces, such as UDP, TCP, or Websocket interfaces. Such interfaces may enable listening to serialized messages of JSON type sent from the laboratory instrument device 1102 and handling streaming applications. Network interfaces (UDP or TCP) may be used to handle continuous streams, while web services may be used to send control commands to the laboratory instrument device 1102 and to obtain information from the laboratory instrument device or from client devices.

[0178] Figure 5 shows an exemplary workflow for a system that controls the synthesis process. In the first step 2100, a synthesis specification for the synthesis process is selected via the client device 1108. After selection, the synthesis specification is received via an input interface in the processing device of the synthesis specification control module (2200). For this purpose, the client device may be connected to the specification control module. The input interface of the synthesis control module may be a network interface as described with reference to Figure 4. The selection of the synthesis specification may include inputting the synthesis specification to the client device or selecting a synthesis specification stored in the mass storage device of the synthesis specification control module. In step 2300, a set of experimental requirements is derived from the synthesis specification. In step 2400, the synthesis specification control module may request laboratory equipment data from at least one. This request may be made by broadcasting to all connected laboratory equipment devices and repeatedly addressing each of the connected laboratory equipment devices, or by obtaining a list from a database containing data related to at least one laboratory equipment device. After receiving the laboratory equipment data in step 2400, the laboratory equipment data may be collected in, for example, a JSON type format. In the next step 2500, a set of instrument characteristics is derived from laboratory instrument data associated with at least one laboratory instrument device. In step 2600, the step of comparing a set of experimental requirements with a set of instrument characteristics via a processing device includes, in this example, comparing a set of functional requirements with a set of instrument functions, and comparing a set of technical requirements with a set of instrument functional capabilities. From the laboratory instrument data associated with at least one laboratory instrument device, it is derived that there are three heating devices. Therefore, the step of comparing a set of functional requirements with a set of instrument functions returns that it conforms to the function associated with the first heating function. The step of comparing a set of technical requirements with a set of instrument functional capabilities returns that the "Lauda Pro P2E" of heater 3 does not conform to the technical requirements because the minimum temperature is 80°C.

[0179] Step 2600, which compares a set of experimental requirements with a set of instrument characteristics via a processing device, In this example, • Compare the configuration requirements with the device settings, and • Compare the equipment configuration with the configuration requirements. It also includes.

[0180] The step of comparing the equipment configuration with the configuration requirements returns that the "IKA C-MAG HS 7" of heater 1 already meets the configuration requirement for a temperature limit of 70°C.

[0181] The step of comparing the configuration requirements with the equipment settings returns that none of the heaters meet the requirements, and in this example, none of the heaters contain any information about the settings.

[0182] In this example, in step 2800, the processing device provides control data indicating that the set of instrument characteristics from laboratory instrument data associated with at least one laboratory instrument device does not conform to the set of experimental requirements from the synthesis specification.

[0183] In this example, control data is provided to the input / output device 4300. Step 2800 further includes providing information on which experimental requirements are not met. In this case, the information includes a list of non-compliant functional and / or technical requirements, which in this example includes non-compliance with the configuration requirements for heater 1.

[0184] In step 2900, control data, including configuration data updated according to the configuration requirements for the laboratory instrument device, is provided to laboratory instrument devices that do not meet the requirements. This may require approval after verification.

[0185] In step 2920, the configuration of the laboratory instrument device is changed according to the update information. The method then proceeds to step 2400, in which modified laboratory instrument data associated with at least one laboratory instrument device is provided in response to request 2400. In step 2500, a new set of instrument characteristics is derived from the laboratory instrument data associated with at least one laboratory instrument device.

[0186] Here, the step of comparing a set of experimental requirements with a set of instrument characteristics via a processing device provides control data indicating that a set of instrument characteristics from laboratory instrument data associated with at least one laboratory instrument device conforms to a set of experimental requirements from the synthesis specification. In step 2600, control data indicating that a set of instrument characteristics from laboratory instrument data associated with at least one laboratory instrument device conforms to a set of experimental requirements from the synthesis specification is provided to the input / output device. The control signals may include data suitable for performing the synthesis process.

[0187] In step 2700, the synthesis process is carried out. Guide information is provided in the optional settings. Guide information guides the experimenter through the steps of the synthesis specification.

[0188] In step 2940, the success or failure of the synthesis process is determined. In step 2960, regardless of whether the synthesis process was successful or not, the synthesis specifications are stored in database 4500 using a classifier. In this example, laboratory equipment data related to at least one laboratory equipment device used to carry out the synthesis process is further stored in database 4500.

Claims

1. A computer-based method for controlling a synthesis process for a chemical or biological product, wherein the method is In the processing device of the synthetic specification control module, - A step of receiving the synthesis specifications for the synthesis process via a communication interface, - A step of deriving a set of experimental requirements from the aforementioned synthesis specifications, - The step of receiving laboratory equipment data associated with at least one laboratory equipment device via a communication interface device, - A step of deriving a set of instrument characteristics from the laboratory instrument data associated with at least one laboratory instrument device, - A step of comparing the set of experimental requirements with the set of instrument characteristics, - A step of generating control data based on the above comparison, - A step of providing control data suitable for controlling and / or monitoring the synthesis process using the processing device, Methods that include...

2. The step further includes requesting laboratory equipment data associated with the at least one laboratory equipment device from the at least one laboratory equipment device, The method according to claim 1.

3. Includes the step of selecting a synthesis specification from stored, pre-configured synthesis specifications, The method according to either claim 1 or claim 2.

4. The step of providing the control data includes providing control data indicating that the set of instrument characteristics conforms to the set of experimental requirements from the composite specification, or providing control data indicating that the set of instrument characteristics does not conform to the set of experimental requirements from the composite specification. The method according to any one of claims 1 to 3.

5. The step of deriving the set of experimental requirements from the synthesis specifications is, - A step of deriving a set of functional requirements from the aforementioned synthesis specifications, - A step of deriving a set of technical requirements from the aforementioned synthesis specifications, Includes, The step of deriving the set of instrument characteristics from the laboratory instrument data associated with the at least one laboratory instrument device is, - A step of deriving a set of instrument functions from laboratory instrument data associated with at least one laboratory instrument device, - A step of deriving a set of instrument functional capabilities from laboratory instrument data associated with at least one laboratory instrument device, Includes, The step of comparing the set of experimental requirements with the set of instrument characteristics via the processing device is: - A step of comparing the set of functional requirements with the set of device functions, - A step of comparing the set of technical requirements with the set of equipment functional capabilities, Includes, The step of providing the control data is, - Providing control data indicating that the set of equipment functions conforms to the set of functional requirements, and that the set of equipment functional capabilities conforms to the set of technical requirements. or - Providing control data using the processing device indicating that the set of equipment functions does not conform to the set of functional requirements, and / or that the set of equipment functional capabilities does not conform to the set of technical requirements, including, The method according to claim 4.

6. - The step of deriving the set of experimental requirements from the synthesis specifications includes the step of deriving the setting requirements, The step of deriving the set of instrument characteristics from laboratory instrument data associated with at least one laboratory instrument device includes the step of deriving instrument settings, The step of comparing the set of experimental requirements with the set of instrument characteristics via the processing device includes the step of comparing the setting requirements with the instrument settings, The step of providing the control data is, - A step of providing control data using the processing device that indicates that the equipment settings conform to the setting requirements, or - A step of providing control data using the processing device indicating that the equipment settings do not conform to the setting requirements, including, The method according to any one of the claims dependent on claim 4.

7. The step of deriving the set of experimental requirements from the synthesis specifications includes the step of deriving the constituent requirements, The step of deriving the set of instrument characteristics from laboratory instrument data associated with at least one laboratory instrument device includes the step of deriving an instrument configuration, The step of comparing the set of experimental requirements with the set of instrument characteristics via the processing device includes the step of comparing the instrument configuration with the configuration requirements, The step of providing the control data is, - A step of providing control data using the processing device that indicates that the equipment configuration conforms to the configuration requirements, or - A step of providing control data using the processing device indicating that the equipment configuration does not conform to the configuration requirements, including, The method according to any one of the claims dependent on claim 4.

8. The step of providing the control data indicating which experimental requirements are not met includes the step of providing a list of non-meeting functional and / or technical requirements. The method according to any one of claims 1 to 7.

9. a. Modify the aforementioned synthesis specifications, and / or, b. Replacing the device with another device that provides the experimental requirements, and / or c. Assign experimental requirements to the experimenter. This further includes steps that provide suggestions for changing the setup, The method according to any one of claims 1 to 8.

10. a. The step of modifying the synthesis specification such that the set of experimental requirements fits the set of instrument characteristics from laboratory instrument data associated with at least one laboratory instrument device, and / or b. The steps of selecting another device that meets the experimental requirements, and modifying the laboratory equipment data associated with at least one laboratory equipment device, and / or c. The steps of assigning the non-compliant experimental requirements to the experimenter, and correcting the laboratory equipment data of the at least one laboratory equipment device. The method according to any one of claims 1 to 9, further comprising:

11. The further step includes providing the modified synthesis specifications and / or the modified laboratory equipment data relating to at least one laboratory equipment device, The method according to any one of claims 1 to 10.

12. The step of providing a list of non-compliant configuration requirements is followed by the step of providing instructions to change the equipment configuration in accordance with the said configuration requirements. The method according to claim 8.

13. After the step of providing control data using the processing device indicating that the set of instrument characteristics from laboratory instrument data associated with at least one laboratory instrument device conforms to the set of experimental requirements from the synthesis specification, the execution of an experiment based on the control data follows. The method according to claim 4, or any one of the claims dependent on claim 4.

14. Following the step of executing the synthesis process, a classification of whether the synthesis process was successful or not follows. The method according to claim 13.

15. The method further includes the step of storing the composite specification in a composite specification database along with the classification. The method according to claim 13 or claim 14.

16. The further step includes storing laboratory equipment data related to at least one laboratory equipment device in the synthesis specification database, along with the synthesis specification. The method according to claim 15.

17. The invention comprises at least one laboratory instrument device, and a synthesis specification control module including an input interface, an output interface, and a processing device configured to carry out the steps of the method according to any one of claims 1 to 16. A system for controlling the synthesis process for chemical or biological products.

18. When executed in a processing device, the steps of the method according to any one of claims 1 to 16 are performed. Computer program products.

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