Reaction environment specifying device and reaction environment specifying program

Abstract

To provide a technique for obtaining an environment when a compound located in a specific range among compounds is synthesized in a flow chemistry system.SOLUTION: An environmental actual measurement value acquiring unit 63a that acquires an actual measurement value of the chemical reaction condition measured by the measuring device 222324 in the chemical reactor 2 as an environmental actual measurement value, an environmental actual measurement value storage unit 63b that stores the acquired environmental actual measurement value and information on a time at which the environmental actual measurement value is measured in association with each other in a storage medium, a passage time information calculating unit 64b that calculates information on a time at which a specific synthetic compound which is a synthetic compound located in a specific range among the synthetic compounds passes through a measurement point by the measuring device as passage time information based on at least the sending condition, and an environmental actual measurement value specifying unit 64c that specifies an environmental actual measurement value when the specific synthetic compound or raw materials thereof pass through the measurement point by the measuring device based on the passage time information.SELECTED DRAWING: Figure 2

Description

[Technical Field]

[0001] The present invention relates to a technique for identifying the synthesis environment of a compound located within a specific range among compounds synthesized in flow chemistry. [Background technology]

[0002] Traditionally, the batch method has been the primary method used for organic synthesis. In the batch method, the reacting raw materials are reacted in a relatively large vessel, which requires a large amount of raw materials, resulting in increased costs. Furthermore, there are problems with uneven raw material concentrations and the resulting synthesized product is prone to contain impurities.

[0003] To solve these problems, a technique called flow chemistry (flow synthesis) has recently been attracting attention as an organic synthesis technique. Flow chemistry involves mixing and reacting raw materials while flowing them through a fine tube (see, for example, Patent Document 1). [Prior art documents] [Patent documents]

[0004] [Patent Document 1] Japanese Patent Publication No. 2022-018039 Summary of the Invention [Problem to be solved by the invention]

[0005] Flow chemistry is sometimes used to generate experimental compounds because it offers advantages such as the ability to synthesize small quantities and the high reproducibility of the reaction environment (temperature, residence time, etc.). However, even though the reaction environment is computer-controlled, there is a risk of slight errors and fluctuations over time, which may affect the properties of the synthesized compound. In other words, even if a compound is synthesized under a reaction environment controlled to match the set reaction conditions, the properties of each part may vary slightly.

[0006] When such compounds are collected in multiple collection vessels using a fraction collector, the properties of the compounds may differ from one collection vessel to another, and identifying the reaction environment that causes these differences in properties would be extremely useful for synthesizing compounds with desired properties. However, no technology has yet been proposed to achieve this.

[0007] The present invention has been made in consideration of the above-mentioned problems, and its purpose is to provide a technology for obtaining the environment in which a compound located in a specific range among compounds is synthesized in a flow chemistry system. [Means for solving the problem]

[0008] In order to solve the above problem, the present invention provides a reaction environment identification system for a flow chemistry system, which includes a raw material supply device that supplies raw materials under set delivery conditions, and a reaction device that mixes and reacts the first raw material and the second raw material supplied from the raw material supply device under set reaction conditions to produce a compound.The reaction environment identification system includes: an environmental measurement value acquisition unit that acquires, as an environmental measurement value, an actual measurement value of the reaction conditions measured by a measuring instrument in a flow path through which the raw materials or compound flows; an environmental measurement value memory unit that associates the acquired environmental measurement value with information regarding the time when the environmental measurement value was measured and stores it in a storage medium; a transit time information calculation unit that calculates, based on at least the delivery conditions, information regarding the time when a specific compound, which is a compound located in a specific range among the compounds, passes through a measurement point measured by the measuring instrument, as transit time information; and an environmental measurement value identification unit that identifies, based on the transit time information, the environmental measurement value when the specific compound or its raw material passed through a measurement point measured by the measuring instrument.

[0009] This configuration allows for the identification of actual measurement values ​​(environmental measurement values) of reaction conditions when a specific compound located within a specific range among the synthesized compounds passes through a measurement point measured by the measuring device. Note that the flow path in this invention includes not only flow paths connecting devices but also, for example, microtubes within a reactor. That is, the flow path in this invention refers to all locations through which raw materials and synthesized compounds flow. Therefore, by placing the measurement point of the measuring device within the reactor, actual measurement values ​​regarding the reaction conditions when a synthesis reaction occurs can be obtained. By displaying, printing, or analyzing these actual measurement values, it is possible to understand the environment under which the specific synthesized compound reacted (synthesized). This can help to identify the relationship between the properties of the specific synthesized compound and fluctuations in the reaction environment. Furthermore, finding this relationship can help to determine synthesis conditions suitable for synthesizing a compound with desired properties. Furthermore, if the measurement point of the measuring device is set to a different location, the actual measurement values ​​of the environment when the raw materials and synthesized compound flow through the specific location (measurement point of the measuring device) can be known.

[0010] A flow chemistry system may include a collection device called a fraction collector that divides and collects a compound into multiple collection vessels. Therefore, in one preferred embodiment of the reaction environment identification system of the present invention, a collection device that divides and collects the compound into multiple collection vessels is included, and the specific compound is the compound collected in a specific collection vessel that is a specific collection vessel.

[0011] In this configuration, it is possible to know the actual environmental measurements when the compound collected in a specific collection container is synthesized or flows through the flow path.

[0012] One preferred embodiment of the reaction environment identification system according to the present invention includes a collection time information storage unit that associates collection time information, which is information about the time when the compound was collected in the collection container, with information that can identify the collection container and stores the associated information in a storage medium, and the transit time information calculation unit calculates the transit time information based on the collection time information associated with the specified collection container and the delivery conditions.

[0013] In this configuration, information relating to the time when the compound was collected in each collection container is stored for each container, and transit time information can be calculated based on this information.

[0014] One preferred embodiment of the reaction environment identification system according to the present invention includes a collection time information storage unit that associates collection time information, which is information about the time when the compound was collected in the collection container, with information that can identify the collection container and stores the associated information in a storage medium, and the transit time information calculation unit calculates the transit time information based on the collection time information associated with the specified collection container and the delivery conditions.

[0015] In this configuration, information regarding the time that the compound was supplied to the collection device is stored for each collection container, and based on that information, information regarding the time that the compound was collected in each collection container is calculated, and further, transit time information can be calculated from the information regarding that time.

[0016] One preferred embodiment of the reaction environment identification system of the present invention includes a supply time information acquisition unit that acquires information regarding the time the compound was supplied to the collection device as supply time information, and a collection time information calculation unit that calculates collection time information, which is information regarding the time when the specific compound was collected in the specific collection container, based on the supply time information and the delivery conditions, and the passing time information calculation unit calculates the passing time information based on the collection time information and the delivery conditions.

[0017] In this configuration, information regarding the time when the compound was supplied to the collection device (supply time information) can be acquired, and information regarding the time when the specific compound was collected in the specific collection container (collection time information) can be calculated based on the information and the delivery conditions. Furthermore, transit time information can be calculated based on the collection time information and the delivery conditions.

[0018] One preferred embodiment of the reaction environment identification system of the present invention includes a display image generation unit that generates a display image including information corresponding to each of the plurality of collection containers provided in the collection device, and a specific collection container designation unit that accepts a selection instruction for the collection container from a user in response to the display image displayed on a display device, and identifies the collection container selected by the user as the specific collection container based on information regarding the selection instruction.

[0019] In this configuration, the user can specify a specific collection container by simply providing a selection instruction for the desired collection container while viewing the displayed image.

[0020] One preferred embodiment of the reaction environment identification system of the present invention is characterized in that it comprises a collection flow path section connected to the flow path through which the compound flows and which collects the compound, and the specific compound is the compound collected in the collection flow path section.

[0021] In this configuration, it is possible to know the actual environmental measurements when the compound collected in the collection channel section is synthesized or when it flows through the channel.

[0022] One preferred embodiment of the reaction environment identification system according to the present invention includes a collection time information storage unit that stores collection time information, which is information relating to the time when the compound was collected into the collection flow path unit, in a storage medium, and the transit time information calculation unit calculates the transit time information based on the collection time information associated with the collection flow path unit and the delivery conditions.

[0023] In this configuration, information regarding the time during which the compound was supplied to the collection flow path section is stored, and information regarding the time during which the compound was collected in the collection flow path section is calculated based on that information, and transit time information can be calculated from that information regarding time.

[0024] One preferred embodiment of the reaction environment identification system according to the present invention comprises a supply time information acquisition unit that acquires information regarding the time the compound was supplied to the collection flow path section as supply time information, and a collection time information calculation unit that calculates collection time information, which is information regarding the time when the specific compound was collected in the collection flow path section, based on the supply time information and the delivery conditions, and the transit time information calculation unit calculates the transit time information based on the collection time information and the delivery conditions.

[0025] In this configuration, information regarding the time the compound was supplied to the collection channel section (supply time information) can be acquired, and information regarding the time the specific compound was collected in the collection channel section (collection time information) can be calculated based on the information and the delivery conditions. Furthermore, transit time information can be calculated based on the collection time information and the delivery conditions.

[0026] The present invention also encompasses a reaction environment identification program for a flow chemistry system including a raw material supply device that supplies raw materials under set delivery conditions, and a reaction device that mixes and reacts the first raw material and the second raw material supplied from the raw material supply device under set reaction conditions to produce a compound. Such a reaction environment identification program includes an environmental measurement value acquisition function that acquires, as an environmental measurement value, an actual measurement value of the reaction conditions measured by a measuring device in a flow path through which the raw materials or compound flows; an environmental measurement value storage function that associates the acquired environmental measurement value with information regarding the time when the environmental measurement value was measured and stores the associated information in a storage medium; a transit time information calculation function that calculates, based on at least the delivery conditions, information regarding the time when a specific compound, which is a compound located in a specific range among the compounds, passed through a measurement point measured by the measuring device as transit time information; The computer is caused to realize an environmental measurement value specifying function that specifies the environmental measurement value when the specific compound or its raw material passes through a measurement point measured by the measuring device based on the transit time information.

[0027] Naturally, such a reaction environment identification program can also be provided with additional features similar to those of the above-described reaction environment identification system, and will provide similar operational effects. [Brief explanation of the drawings]

[0028] [Figure 1] FIG. 1 is a schematic diagram of a reaction environment identification system. [Figure 2] FIG. 2 is a diagram showing connections between devices in the reaction environment determination system according to the first embodiment. [Figure 3] 1 is a flowchart showing a processing flow of a reaction environment identification system. [Figure 4] 10 is an example of a display image. [Figure 5] FIG. 2 is a diagram showing connections between devices in the reaction environment determination system according to the first embodiment. [Figure 6] FIG. 10 is a diagram showing the correspondence between supplying compounds to a collection device and collecting compounds in a collection container. DETAILED DESCRIPTION OF THE INVENTION

[0029] First, let us define the terms used in the following description. First, "parameter" encompasses the set values ​​of the setting items related to the synthesis process in the flow chemistry system A. Among "parameters," those particularly related to the reaction in the reactor 2 are referred to as "reaction environment parameters" (equivalent to reaction conditions in this invention). Furthermore, the measured values ​​of the setting items related to the "reaction environment parameters" are referred to as "environmental measured values." For example, if the setting item related to the "reaction environment parameters" is "temperature," the measured value of the temperature is the "environmental measured value." Meanwhile, among "parameters," those related to the delivery of raw materials are referred to as "delivery parameters" (equivalent to delivery conditions in this invention). Examples include flow rate and flow rate. Note that the "reaction environment" refers to an environment having environmental measured values, and these terms may be used synonymously. Next, "collection time information" refers to information consisting of a set of the start and end times of collection of the compound for one collection container 9. Note that "time" here may refer to time (hours, minutes, and seconds) or a relative time, such as the elapsed time from an arbitrary time. In the following explanation, elapsed time is used. Also, there may be discontinuities when collecting compounds into one collection container 9. In such cases, the collection time information is information consisting of multiple pairs of (collection start time, collection end time). Similarly, "passing time information" and "supply time information" are information consisting of pairs of (passing start time, passing end time) and (supply start time, supply end time). [Example]

[0030] An embodiment of the present invention will be described below with reference to the drawings. In this embodiment, a reaction environment identification system according to the present invention is implemented as part of a flow chemistry system A. FIG. 1 is a schematic diagram of the flow chemistry system A in Example 1 (excluding the control device 6), and FIG. 2 is a diagram showing the connections between the devices in the flow chemistry system A in Example 1. The flow chemistry system A in this example includes three raw material supply devices 1a, 1b, and 1c, two reactors 2a and 2b (examples of reaction devices in the present invention), an automatic backpressure valve 3, a collection device 4, a collection determination device 5, a control device 6, a display device D, and an input device I. When there is no need to distinguish between the raw material supply devices 1a, 1b, and 1c, they will be referred to as raw material supply device 1, and the components of each raw material supply device 1 will also be the same. When there is no need to distinguish between the reactors 2a and 2b, they will be referred to as reactor 2, and the components of each reactor 2 will also be the same.

[0031] The raw material supply device 1 is a device that delivers raw materials contained in raw material containers 8 toward the reactor 2. The raw material supply device 1 includes a plurality of flow paths 11 connected to the plurality of raw material containers 8, a pump 12, a switching valve 13 that selectively switches the flow path 11 connected to the pump 12 from the plurality of flow paths 11, a flow path 14 that connects the switching valve 13 to the pump 12, and a flow path 15 that delivers the raw material from the pump 12. With this configuration, the raw material supply device 1 can deliver the raw material from one selected from the plurality of raw material containers 8. Note that the raw material can be a liquid or gas. When a liquid is used as the raw material, a syringe pump, a plunger pump, or the like can be used as the pump 12. On the other hand, when a gas is used as the raw material, an MFC (Mass Flow Controller), or the like can be used as the pump 12.

[0032] The reactor 2 synthesizes a compound by mixing and reacting multiple (two types in this embodiment) raw materials in a fine flow channel. The reactor 2 can react the raw materials under set reaction environment parameters. In this embodiment, the reaction environment parameters are temperature, pressure, and flow rate. Therefore, the reactor 2 is equipped with a heater 21 that heats the flow channel of the reactor 2, a temperature sensor 22 (an example of a measuring device in this embodiment) that measures the actual temperature of the flow channel of the reactor 2 (an example of an actual environmental measurement value in this embodiment), a pressure meter 23 (an example of a measuring device in this embodiment) that measures the pressure in the flow channel of the reactor 2 (an example of an actual environmental measurement value in this embodiment), and a flow meter 24 that measures the flow rate of the raw materials supplied to the reactor 2. In this embodiment, the flow rate (an example of an actual environmental measurement value in this embodiment) is calculated from the flow rate measured by the flow meter 24, so the flow meter 24 also corresponds to a measuring device in this embodiment. Naturally, a separate flow rate meter may be provided.

[0033] The control device 6, which will be described later, performs feedback control of the heater 21 based on the actual temperature measurement value from the temperature sensor 22 so that the temperature of the flow path of the reactor 2 becomes a set temperature (reaction environment parameter). Furthermore, the control device 6 performs feedback control of the pump 12 of the raw material supply device 1 based on the measurement value of this flow meter 24 so that the flow rate of the raw material flowing into the reactor 2 becomes a set flow rate (reaction environment parameter). A detailed description of the other components of the reactor 2 will be omitted.

[0034] The flow chemistry system A of this embodiment is configured to produce a target compound while producing intermediate compounds in stages. Specifically, the raw material supply device 1 and the reactor 2 are connected as follows: Reactor 2a is connected to flow paths 15a and 15b from raw material supply devices 1a and 1b. Meanwhile, reactor 2b is connected to flow path 25a from reactor 2a and flow path 15c from raw material supply device 1c. Therefore, in the flow chemistry system A of this embodiment, the intermediate compound is produced in reactor 2a from the raw materials supplied from raw material supply devices 1a and 1b, and the target compound is produced in reactor 2b from the intermediate compound and the raw material from raw material supply device 1c. Naturally, a multi-stage configuration is also possible.

[0035] The automatic back pressure valve 3 is connected to a flow path 25b from the reactor 2b and a flow path 31 to the collection determination device 5. The automatic back pressure valve 3 controls the back pressure of the flow path 25b to a set pressure value. The automatic back pressure valve 3 controls the pressure in the flow path 25b, but also indirectly controls the pressure in the flow paths connected upstream of the flow path 25b. In other words, the automatic back pressure valve 3 controls the pressure, which is one of the reaction environment parameters.

[0036] The collector 4 is for collecting the compound flowing out through the automatic back pressure valve 3 in a plurality of collection containers 9 in predetermined amounts. A general fraction collector can be used as the collector 4, and therefore a detailed description of the configuration will be omitted. Note that the flow chemistry system A in this embodiment is capable of continuously performing synthesis processes using a plurality of different parameters, and when the entire amount of compound synthesized using certain parameters has been collected in the collection containers 9, even if the amount of compound collected in the last collection container 9 is less than the predetermined amount, the collector 4 operates to collect the compound produced using the next parameters in a different, new collection container 9.

[0037] In this embodiment, a collection determination device 5 is provided between the automatic backpressure valve 3 and the collection device 4. The collection determination device 5 includes a transmission / absorption property measurement unit 51, a determination unit 52, and a flow path switching unit 53. The transmission / absorption property measurement unit 51 transmits light (e.g., ultraviolet light) through the compound in the flow path 31 and measures the characteristics of the transmitted light as the transmission / absorption property. The determination unit 52 compares the transmission / absorption property measured by the transmission / absorption property measurement unit 51 with the transmission / absorption property of the desired compound to determine whether the compound through which the light is transmitted is the desired compound. The determination unit 52 may be configured as part of the control device 6. Based on the determination result of the determination unit 52, the flow path switching unit 53 switches the flow path so that if the compound is the desired compound, the flow path 31 is connected to a flow path 54 leading to the collection device 4, and if the compound is not the desired compound, the flow path 31 is connected to a flow path 55 leading to a waste collection container 56. This allows only the desired compound to be collected in the collection container 9. The flow path switching unit 53 may be configured as a flow path switching valve or the like.

[0038] The control device 6 controls various operations of the flow chemistry system A and includes a device configuration setting unit 61, a parameter setting unit 62, a synthesis processing control unit 63, a result display unit 64, and a UI unit 65. In this embodiment, the control device 6 is configured using a general-purpose computer. In this embodiment, each functional unit is configured using hardware and software working together, but the control device 6 may also be configured using hardware only.

[0039] A display device D and an input device I are connected to the control device 6. The display device D is for displaying various information, and a general liquid crystal display or the like can be used. The input device I is for inputting various information to the control device 6, and a keyboard, mouse, or the like can be used.

[0040] The device configuration setting unit 61 is a functional unit that causes the control device 6 to grasp the types, specifications, connection relationships, etc. of various hardware devices related to the generation of the compound as described above. The parameter setting unit 62 is a functional unit that sets parameters such as reaction environment parameters. The synthesis process control unit 63 is a functional unit that executes the reaction and synthesis process while controlling each device so that the environmental measurement values ​​in each reactor 2 become the reaction environment parameters set via the parameter setting unit 62. The result display unit 64 is a functional unit that displays a display image that visually represents information related to the synthesis result. The UI unit 65 is a functional unit that displays various information on a display device D such as a display and acquires input information from an input device I. Specific processing by these functional units will be described later.

[0041] In this embodiment, the reaction environment identification system according to the present invention is realized as part of the control device 6. Specifically, the functional units of the reaction environment identification system according to the present invention are provided in the synthesis processing control unit 63, the result display unit 64, and the UI unit 65. Note that the functional units (described later) of the reaction environment identification system may be distributed among a plurality of general-purpose computers or the like.

[0042] The synthesis process control unit 63 includes an environmental measurement value acquisition unit 63a, an environmental measurement value storage unit 63b, and a collection time information storage unit 63c. The environmental measurement value acquisition unit 63a is a functional unit that acquires the temperature, pressure, and flow rate measured by the temperature sensor 22, the pressure gauge 23, and the flow meter 24 or calculated from the measurement results. The environmental measurement value storage unit 63b is a functional unit that stores the temperature, pressure, and flow rate acquired by the environmental measurement value acquisition unit 63a in association with information related to the time at which they were measured in the storage medium M. The collection time information storage unit 63c is a functional unit that stores the collection time information of each collection container 9 in association with information that can uniquely identify each collection container 9 (hereinafter referred to as collection container identification information) in the storage medium M. The collection container identification information can be a serial number assigned to each collection container 9, for example. The storage medium M used in the present invention may be a volatile storage medium such as a RAM (Random Access Memory) or a non-volatile storage medium such as a HDD (Hard Disk Drive). The storage medium M used by the environmental measurement value storage unit 63b and the collection time information storage unit 63c may be the same or different.

[0043] The collection time information storage unit 63c in this embodiment acquires collection time information and collection container identification information in cooperation with the collection device 4. That is, when collection of a compound is started or ended for a certain collection container 9, the collection time information storage unit 63c acquires information indicating that collection has started or ended and collection container identification information from the collection device 4, and stores these in association with the collection container identification information in the storage medium M. Specifically, when information indicating that collection has started is acquired, the "time" at that time is set as the collection start time in the collection time information, and when information indicating that collection has ended is acquired, the "time" at that time is set as the collection end time in the collection time information.

[0044] The result display unit 64 is a functional unit that displays information regarding the synthesis processing results on the display device D via the UI unit 65, and includes a display image generation unit 64a, a passing time information calculation unit 64b, an environmental measurement value identification unit 64c, and an environmental measurement value image generation unit 64d.

[0045] The display image generating unit 64a is a functional unit that generates a display image including information corresponding to each collection container 9. The passing time information calculating unit 64b is a functional unit that calculates information (passing time information) regarding the time when a compound collected in a specific collection container 9 (hereinafter referred to as a specific compound) passed through a measurement point of the measurement device, based on collection time information associated with the specific collection container 9 and the sending parameters. The environmental measurement value identifying unit 64c is a functional unit that identifies an environmental measurement value when the specific compound or its raw material passed through a measurement point of the measurement device, based on the passing time information calculated by the passing time information calculating unit 64b. The environmental measurement value image generating unit 64d is a functional unit that generates an image representing the environmental measurement value identified by the environmental measurement value identifying unit 64c.

[0046] The UI unit 65 not only has the function of realizing a user interface via the display device D and the input device I, but also has a specific collection container designation unit 65a as a function of the reaction environment designation system according to the present invention. The specific collection container designation unit 65a has the function of displaying the display image generated by the display image generation unit 64a on the display device D, the function of acquiring information regarding the user's selection instructions for the display image via the input device I, and the function of identifying the collection container 9 selected by the user as the specific collection container based on the information regarding the selection instructions.

[0047] The processing flow of the flow chemistry system A in this embodiment will be described below. First, the user sets the device configuration using the device configuration setting unit 61 and UI unit 65 (#01). Once the device configuration setting is complete, the user sets parameters using the parameter setting unit 62 and UI unit 65 (#02). The parameters to be set include the raw materials to be used, the flow rate (flow velocity) of each raw material, the residence time in the reactor 2, the reaction temperature, and the pressure. The raw material flow rate (flow velocity) can be set directly, or it can be calculated from the ratio (molar ratio) of the raw materials to be reacted and the residence time, etc. Once the parameter setting is complete, the actual synthesis processing control unit 63 executes the synthesis processing (#03). Processing similar to that in general flow chemistry will be briefly described, and only the parts relevant to the present invention will be described in detail.

[0048] First, the synthesis process control unit 63 resets the timer of the control device 6 to 0 and starts timing. In this embodiment, the elapsed time since the timer was reset is used as "time." Then, the synthesis process control unit 63 instructs the raw material supply devices 1a and 1b to deliver the specified raw materials based on the set delivery parameters. The two delivered raw materials flow into the reactor 2a, where they are mixed and reacted under a reaction environment controlled to match the reaction environment parameters. During this process, the temperature, pressure, and flow rate of the reactor 2a are measured by the temperature sensor 22, pressure gauge 23, and flow meter 24, or calculated from the measurement results. These environmental measurement values ​​are acquired by the environmental measurement value acquisition unit 63a of the control device 6. The synthesis process control unit 63 performs feedback control of the heater 21 and the pump 12 based on the acquired temperature and flow rate measurements. The environmental measurement values ​​acquired by the environmental measurement value acquisition unit 63a are stored in the storage medium M by the environmental measurement value storage unit 63b in association with the "time" at which the environmental measurement values ​​were measured.

[0049] The intermediate synthesized product synthesized in reactor 2a is supplied to reactor 2b via flow path 25a. Furthermore, raw materials are supplied to reactor 2b via flow path 15c from raw material supply device 1c. The delivery of raw materials from raw material supply device 1c and the mixing and reaction process in reactor 2b are also controlled by synthesis process control unit 63 in the same manner as described above. Furthermore, the operation of environment measurement value acquisition unit 63a and environment measurement value storage unit 63b is also the same as in reactor 2a.

[0050] The compound synthesized in reactor 2b is the final compound. Flow path 25b, through which the compound flows out from reactor 2b, is connected to automatic backpressure valve 3. Flow path 31, through which the compound flows out from automatic backpressure valve 3, is connected to collection determination device 5 and waste collection container 56. As described above, collection determination device 5 projects light onto the compound and determines whether the compound is desired based on the transmission and absorption characteristics of the transmitted light. Specifically, the following process is performed. Transmission and absorption characteristic measurement unit 51 constantly projects light onto the compound flowing in flow path 31 and measures the characteristics of the transmitted light (transmission and absorption characteristics) that has passed through the compound. The determination unit 52 compares the measured transmission and absorption characteristics with the transmission and absorption characteristics of the desired compound to determine whether the compound is the desired compound. If the determination unit 52 determines that the compound is the desired compound, flow path switching unit 53 switches the flow path so that flow path 31 and flow path 54 communicate with each other, and controls the compound to flow to collection device 4. On the other hand, when the judgment unit 52 determines that the compound is not the desired compound, the flow path switching unit 53 switches the flow path so that the flow path 31 and the flow path 55 are connected, and controls the compound to flow into the waste collection container 56.

[0051] The compound supplied to the collection device 4 through the flow path 54 in this manner is controlled so that the compound in each collection container 9 becomes a set liquid amount, and is collected in the plurality of collection containers 9. At this time, the collection time information storage unit 63c stores information (collection time information) relating to the time when the compound was collected in each collection container 9 in the storage medium M in association with the collection container identification information attached to that collection container 9. In this embodiment, the action of the collection determination device 5 may cause discontinuity in the supply of the compound to the collection device 4. In such cases, there will be multiple sets of collection time information relating to one collection container 9. For example, if one discontinuity occurs when collecting the compound in one collection container 9, there will be two sets of collection time information (collection start time, collection end time) associated with that collection container 9.

[0052] In the flow chemistry system A of this embodiment, multiple parameters can be set and synthesis processes can be performed continuously under different parameters. Therefore, multiple collection containers 9 contain compounds synthesized under different parameters. In such cases, the flow chemistry system A of this embodiment has a function for visually confirming the parameters under which each collection container 9 was synthesized. Specifically, the display image generation unit 64a generates a display image including information representing the collection containers 9 provided in the collection device 4 and displays the display image on the display device D via the UI unit 65 (#04). FIG. 4 is an example of such a display image. The collection device 4 of this embodiment can be equipped with up to 50 collection containers 9, which are arranged in 10 rows and 5 columns. Each circular shape in the figure (an example of information representing a collection container) corresponds to each collection container 9. In FIG. 4, some circles are shaded and some are not. Shaded circles indicate that a compound has been collected in the collection container 9 corresponding to the shaded circle. Furthermore, collection containers 9 with the same shaded intensity indicate that compounds synthesized under the same parameters have been collected. The numbers shown in the circular shapes in Fig. 4 are collection container identification information in this embodiment. In the example shown in the figure, compounds synthesized under the first parameter are collected in collection containers 9 with collection container identification information of 1 to 5, and compounds synthesized under the second parameter are collected in collection containers 9 with collection container identification information of 6 to 12. Note that although the circular shapes are shaded in Fig. 4, they may be colored or other methods may be used.

[0053] In this embodiment, the display image displayed in this manner can be used to check under what parameters the compounds collected in each collection container 9 reacted (were synthesized). At that time, the collection container 9 to be checked can be specified.

[0054] First, the user selects one circular shape using input device I from the display image of Fig. 4 displayed on display device D (#05). The specific collection container designation unit 65a identifies which collection container 9 has been selected by comparing the position information related to this selection with the position information of the displayed circular shape (#06). The collection container 9 identified by this process is referred to as the "specific collection container."

[0055] Next, the transit time information calculation unit 64b calculates the time it took for the specific compound collected in the specific collection container to pass through the measurement point of the measuring device (#07). First, in this embodiment, collection time information is stored for each collection container 9, so the transit time information calculation unit 64b references this information. Specifically, the collection time information associated with the collection container identification information attached to the specific collection container is read from the storage medium M. In this embodiment, the collection time information is at least one set (collection start time, collection end time). Next, the transit time information calculation unit 64b calculates information (transit time information) regarding the time it took for the raw material of the compound (specific compound) collected between this collection start time and collection end time to pass through the measurement point of the measuring device. The transit start time and transit end time can be calculated from the collection start time and collection end time, as well as delivery parameters and physical quantities related to the delivery of raw materials from each device, such as each flow path. This series of processes is performed for each reactor 2.

[0056] When the passing time information is calculated by the passing time information calculation unit 64b, the environmental measurement value identification unit 64c identifies and acquires the environmental measurement values ​​from the passing start time to the passing end time of the passing time information from the storage medium M (#08). This acquisition of the environmental measurement values ​​is also performed for each reactor 2. Note that the environmental measurement values ​​acquired here are generally a data string arranged in chronological order.

[0057] The set of environmental measurement values ​​identified and acquired by the environmental measurement value identification unit 64c is passed to the environmental measurement value image generation unit 64d, which generates an image representing these environmental measurement values ​​(hereinafter referred to as the environmental measurement value image) and displays it on the display device D via the UI unit 65 (#09). Various types of images can be used as the environmental measurement value image as long as the environmental measurement values ​​can be visually recognized. For example, an image displaying statistical values ​​such as the average value of the environmental measurement values ​​acquired as a data string can be used. An image displaying a graph of the environmental measurement values ​​acquired as a data string can also be used. Furthermore, an image displaying a series of environmental measurement values ​​as a graph and highlighting the section from the passage start time to the passage end time on the displayed graph can also be used. Naturally, the environmental measurement value image is not limited to these, and can be changed as appropriate as long as it is an image that allows information about the environmental measurement values ​​to be visually recognized.

[0058] By using such environmental measurement value images, the user can understand the relationship between the characteristics of the compounds collected in each collection container 9 and the environmental measurement values, which can contribute to determining reaction environment parameters for synthesizing compounds with more desirable properties. [Example]

[0059] FIG. 5 is a diagram showing the connection between the control device 6 and other devices in this embodiment. The same components as those in the first embodiment are assigned the same reference numerals, and detailed description thereof will be omitted. The flow chemistry system A in this embodiment includes a supply time information acquisition unit 63d and a collection time information calculation unit 63e, instead of the collection time information storage unit 63c in the first embodiment. The supply time information acquisition unit 63d acquires supply time information based on the time during which the flow path 31 and the flow path 54 are in communication, and stores the information in the storage medium M. As described above, the supply time information is (supply start time, supply end time). The supply start time and supply end time are the time when the supply of the compound to the collection device 4 starts and the time when the supply ends. The collection time information calculation unit 63e calculates the collection time information based on the supply time information and the sending parameters.

[0060] First, when synthesizing a compound, processing is performed in the same manner as in Example 1, but processing by the supply time information acquisition unit 63d is performed instead of processing by the collection time information storage unit 63c. As described above, the flow path switching unit 53 controls whether to connect the flow path 31 from the automatic backpressure valve 3 to the flow path 54 to the collection device 4 or to the flow path 55 to the waste collection container 56, depending on the determination result of the determination unit 52. The supply time information acquisition unit 63d receives a notification from the flow path switching unit 53 that the flow path has been switched, and stores in the storage medium M the time when the flow path 31 and the flow path 54 are connected as the supply start time and the time when the flow path 31 and the flow path 55 are connected as the supply end time.

[0061] Furthermore, the process for generating the environmental measurement image is substantially the same as in the first embodiment, except that the collection time information calculation unit 63e calculates the collection time information before the processing by the passing time information calculation unit 64b. Specifically, the following process is performed. First, the collection time information calculation unit 63e calculates which portion of the compound actually collected corresponds to the specific compound. Hereinafter, this will be referred to as the position of the specific compound. For example, if the specific collection container is the fifth and each collection container 9 collects 50 ml of the compound, then 200 ml < the position of the specific compound ≦ 250 ml. Naturally, for compounds synthesized under the second or subsequent parameters, the calculation also takes into account the amount of compound synthesized and collected under the previous parameters. For example, if the compound synthesized and collected under the first parameter is 180 ml, four collection containers 9 are used to collect this compound (the fourth container collects only 30 ml). Therefore, the fifth collection container 9 contains 0 ml<position of specific compound≦50 ml of compounds synthesized and collected under the second parameters.

[0062] After calculating the position of the specific compound, the collection time information calculation unit 63e then calculates the collection time information (collection start time, collection end time) when the specific compound was collected in the specific collection container. This calculation uses the flow rate of the compound supplied to the collection device 4 and the supply time information. The flow rate (flow velocity) of the compound supplied to the collection device 4 is known from the delivery parameters, or can be calculated from the delivery parameters. Figure 6 is a diagram showing the relationship between the delivery time information and the compound collected in the collection container 9. The horizontal direction in the upper part of the diagram is the time axis, and the vertical direction is the flow rate of the compound per unit time. The hatched portion in the diagram is the section [supply start time, supply end time] corresponding to the delivery time information. In other words, the area of ​​the hatched portion corresponds to the amount of compound. This diagram shows sections [t1, t2], [t3, t4], and [t5, t7] corresponding to the delivery time information. The lower part of the figure shows two collection containers 9a and 9b. Collection container 9a collects compounds corresponding to intervals [t1, t2], [t3, t4], and [t5, t6], while collection container 9b collects compounds corresponding to interval [t6, t7]. If collection container 9a is a specific collection container, its collection time information is (t1, t2), (t3, t4), and (t5, t6). For simplicity, the flow path 54 is assumed to flow through the collection device 4 as zero, and the flow velocity within the flow path 54 and the dripping velocity from the collection device 4 are assumed to be equal. However, in practice, these actual values ​​must be taken into account. After calculating the collection time information in this manner, the transit time information calculation unit 64b calculates the transit time information in the same manner as in Example 1.

[0063] In this embodiment, the supply time information acquisition unit 63d stores the supply time information in the storage medium M, and the collection time information calculation unit 63e calculates the collection time information from the stored supply time information, but it is also possible to configure the collection time information calculation unit 63e to calculate the collection time information from the supply time information acquired by the supply time information acquisition unit 63d and store the collection time information in the storage medium M in association with the container identification information. [Example]

[0064] The flow chemistry system A in this embodiment differs from those in the first and second embodiments in that it does not include a collection determination device 5. That is, in this embodiment, all synthesized compounds are collected by the collection device 4. Therefore, the collection time of the compound into each collection container 9 can be determined from the flow rate of the compound. This flow rate can be set as a parameter or calculated directly from the set parameter. Therefore, in this embodiment, the collection time information storage unit 63c in the first embodiment and the supply time information acquisition unit 63d in the second embodiment are not essential, but their inclusion is not excluded. If these functional units are not provided, the collection time information can be calculated by the collection time information calculation unit 63e. [Example]

[0065] In the above-described first to third embodiments, a compound collected in a specific collection container 9 is defined as a specific compound, but the specific compound can be any range. For example, a collection channel section for collecting compounds may be provided instead of the specific collection container 9, and a compound collected in this collection channel section may be defined as a specific compound. In this case, a collection time information storage section 63c may be provided that stores collection time information, which is information about the time when a compound is collected in the collection channel section, in a storage medium, and a transit time information calculation section 64b may be configured to calculate the transit time information based on the collection time information associated with the collection channel section and the delivery conditions. That is, in the flow chemistry system of Example 1, the "collection time information" is information consisting of a set of collection start time and collection end time of a compound for one collection container 9, and the collection time information storage unit 63c is a functional unit that stores the collection time information of each collection container 9 in the storage medium M in association with the collection container identification information, but in the flow chemistry system of this example, the "collection time information" is information consisting of a set of collection start time and collection end time of a compound for a collection flow path unit, and the collection time information storage unit 63c may be a functional unit that stores the collection time information of the collection flow path unit in the storage medium M. [Example]

[0066] The flow chemistry system of this embodiment includes a supply time information acquisition unit 63d and a collection time information calculation unit 63e instead of the collection time information storage unit 63c of the fourth embodiment. The supply time information acquisition unit 63d acquires supply time information based on the time during which the flow path 31 and the flow path 54 are in communication, and stores the information in the storage medium M. As described above, the supply time information is (supply start time, supply end time). The supply start time and supply end time are the time when the supply of the compound to the collection flow path section starts and the time when the supply ends. The collection time information calculation unit 63e calculates the collection time information based on the supply time information and the delivery parameters. In other words, the flow chemistry system in this embodiment includes a supply time information acquisition unit 63d that acquires information regarding the time that a compound was supplied to the collection flow path section as supply time information, and a collection time information calculation unit that calculates collection time information, which is information regarding the time when a specific compound was collected in the collection flow path section, based on the supply time information and the delivery conditions, and a transit time information calculation unit 64b that calculates the transit time information based on the collection time information and the delivery conditions. Specifically, the supply time information acquisition unit 63d acquires supply time information based on the time during which the flow path 31 and the flow path 54 are in communication, and stores the information in the storage medium M. The supply time information is (supply start time, supply end time). The supply start time and supply end time are the time when the supply of the compound to the collection flow path section starts and the time when the supply ends. The collection time information calculation unit 63e calculates the collection time information based on the supply time information and the sending parameters.

[0067] [Another embodiment] (1) In the above-described embodiment, the identified environmental measurement values ​​are displayed as an image, but the environmental measurement values ​​may be used in other ways. For example, the environmental measurement values ​​may be printed as an image of the environmental measurement values, or may be used as input data for an analysis program, and various other ways may be used as long as the object of the present invention is achieved.

[0068] (2) In the above-described embodiment, the measuring device is installed in the reaction apparatus, but it may be installed in other flow paths (including the flow paths of raw materials). [Industrial Applicability]

[0069] The present invention can be used in a technique for identifying the synthetic environment of a compound located in a specific range among compounds synthesized in flow chemistry. [Explanation of symbols]

[0070] A: Flow chemistry system M:Storage medium 1: Raw material supply device 2: Reactor (reaction device) 22: Temperature sensor (measuring device) 23: Pressure gauge (measuring equipment) 24: Flowmeter (measuring equipment) 4: Collection device 6: Control device (reaction environment identification system) 63: Composition processing control unit 63a: Environmental measurement value acquisition unit 63b: Environmental measurement value storage section 63c: Collection time information storage unit 63d: Supply time information acquisition section 63e: Collection time information calculation unit 64:Result display section 64a: Display image generation unit 64b: Transit time information calculation unit 64c: Environmental measurement value identification section 64d: Environmental measurement image generation unit 65:UI section 65a: Specific collection container designation section 9: Collection container

Claims

1. A reaction environment specifying system for a flow chemistry system, comprising: a raw material supplying device that supplies raw materials under set delivery conditions; and a reaction device that mixes and reacts a first raw material and a second raw material supplied from the raw material supplying device under set reaction conditions to produce a compound, an environmental measurement value acquisition unit that acquires, as an environmental measurement value, an actual measurement value of the reaction condition measured by a measuring device in a flow path through which the raw material or compound flows; an environmental measurement value storage unit that stores the acquired environmental measurement value and information relating to the time when the environmental measurement value was measured in a storage medium in association with each other; a transit time information calculation unit that calculates, based on at least the sending conditions, information on the time when a specific compound, which is a compound located in a specific range among the compounds, passed through a measurement point measured by the measuring device as transit time information; A reaction environment identification system comprising: an environmental measurement value identification unit that identifies the environmental measurement value when the specific compound or its raw material passes through the measurement point measured by the measuring device based on the passage time information.

2. a collection device for collecting the compound in a plurality of collection containers; The reaction environment identification system according to claim 1 , wherein the specific compound is the compound collected in a specific collection vessel.

3. a collection time information storage unit that stores collection time information, which is information about the time when the compound was collected in the collection container, and information that can identify the collection container in association with each other in a storage medium; 3. The reaction environment identifying system according to claim 2, wherein the transit time information calculation unit calculates the transit time information based on the collection time information associated with the specific collection container and the sending conditions.

4. a supply time information acquisition unit that acquires information about a time during which the compound was supplied to the collection device as supply time information; a collection time information calculation unit that calculates collection time information, which is information about the time when the specific compound was collected in the specific collection container, based on the supply time information and the delivery conditions, 3. The reaction environment identification system according to claim 2, wherein the transit time information calculation unit calculates the transit time information based on the collection time information and the sending conditions.

5. a display image generator that generates a display image including information corresponding to each of the plurality of collection containers provided in the collection device; 5. The reaction environment identification system according to claim 2, further comprising a specific collection container designation unit that accepts a selection instruction for the collection container from a user in response to the display image displayed on a display device, and identifies the collection container selected by the user as the specific collection container based on information regarding the selection instruction.

6. a collection channel portion connected to a channel through which the compound flows and configured to collect the compound; The reaction environment determining system according to claim 1 , wherein the specific compound is the compound collected in the collecting channel section.

7. a collection time information storage unit configured to store collection time information, which is information regarding the time when the compound is collected in the collection channel unit, in a storage medium; 7. The reaction environment identification system according to claim 6, wherein the transit time information calculation unit calculates the transit time information based on the collection time information associated with the collection channel unit and the delivery conditions.

8. a supply time information acquiring unit that acquires information about the time during which the compound has been supplied to the collection channel unit as supply time information; a collection time information calculation unit that calculates collection time information, which is information about the time when the specific compound is collected in the collection channel unit, based on the supply time information and the delivery conditions, 7. The reaction environment identification system according to claim 6, wherein the transit time information calculation unit calculates the transit time information based on the collection time information and the sending conditions.

9. A reaction environment specification program for a flow chemistry system including: a raw material supply device that supplies raw materials under set delivery conditions; and a reaction device that mixes and reacts a first raw material and a second raw material supplied from the raw material supply device under set reaction conditions to produce a compound, the program comprising: an environmental measurement value acquisition function for acquiring, as an environmental measurement value, an actual measurement value of the reaction condition measured by a measuring device in a flow path through which the raw material or compound flows; an environmental measurement value storage function that associates the acquired environmental measurement value with information about the time when the environmental measurement value was measured and stores the associated information in a storage medium; a passing time information calculation function that calculates, based on at least the sending conditions, information on the time when a specific compound, which is a compound located in a specific range among the compounds, passed through a measurement point measured by the measuring device as passing time information; and an environmental measurement value identification function that identifies the environmental measurement value when the specific compound or its raw material passes through the measurement point measured by the measuring device based on the passage time information.

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