Running multiple experiments simultaneously on an array of chemical reactors

Patent metadata

Field	Value
Publication number	US-2022059192-A1
Application number	US-202016995858-A
Country	US
Kind code	A1
Filing date	Aug 18, 2020
Priority date	Aug 18, 2020
Publication date	Feb 24, 2022
Grant date	—

Abstract

A method for executing multiple chemical experiments in parallel may be provided. The method comprises receiving a list of actions to be performed for synthesizing a chemical product. Thereby, the actions correspond to at least two chemical partial reactions and the list comprises a delimiter symbol separating two chemical partial reactions, determining identical chemical partial reactions, and building a reaction commonality tree (RCT) of the chemical reactions. Furthermore, the method comprises executing a plurality of the identical chemical partial reactions independent of a sequence of chemical partial reactions of the reaction commonality tree only once. Each of the identical chemical partial reactions is executed in a different chemical reactor and each resulting intermediate product has a quantity of the sum of the related identical chemical partial reactions. The method also comprises, storing the intermediate chemical products in a separate container, and executing remaining chemical partial reactions according to the RCT.

First claim

What is claimed is:

1 . A method for executing multiple chemical experiments in parallel on an array of chemical reactors, the method comprising:
receiving a list of actions to be performed for synthesizing a chemical product, wherein the list of actions corresponds to at least two chemical partial reactions, wherein the list comprises a delimiter symbol separating each of the at least two chemical partial reactions in the list of actions; determining identical chemical partial reactions in the list of actions; building a reaction commonality tree of the chemical partial reactions according to subsequent points in time in the list of actions executing a plurality of the identical chemical partial reactions independent of a sequence of chemical partial reactions of the reaction commonality tree only once, wherein each of the plurality of identical chemical partial reactions is executed in a different reactor of the array of chemical reactors, wherein each resulting intermediate product has a quantity required by at least a sum of the related identical chemical partial reactions; storing each complete quantity of identical related intermediate chemical products in a separate container; and executing non identical chemical partial reactions according to the reaction commonality tree, thereby using at least in parts the stored intermediate chemical products.

2 . The method according to claim 1 , further comprising:
assigning a required number of the chemical reactors to one of the at least two chemical partial reactions.

3 . The method according to claim 2 , wherein the assigning is performed under a constraint indicative of having more chemical partial reactions than chemical reactors available.

4 . The method according to claim 2 , wherein the steps of receiving, determining, building and assigning is performed by a program service.

5 . The method according to claim 4 , wherein the program service is executable on a cloud computing system.

6 . The method according to claim 1 , wherein the delimiter represents a store command.

7 . The method according to claim 1 , wherein the chemical reactors are selected out of a group comprising batch reactors, continuous stirred tank reactors, plug flow reactors, semi-batch reactors, and microfluidic reactors.

8 . The method according to claim 1 , further comprising:
determining a quantity required by at least a sum of the related identical chemical partial reactions according to the function, the function comprising at least one out of the following: the sum of quantities required to synthesize the respective intermediate product, a first multiplication factor if the intermediate product is a solid compound, a second multiplication factor if the intermediate product is a liquid, and a third multiplication factor received from a user interface.

9 . The method according to claim 1 , further comprising:
producing one of the intermediate products in parallel in different ones of the chemical reactors.

10 . The method according to claim 1 , wherein the chemical product is a plurality of chemical products.

11 . A chemical reaction control system for executing multiple chemical experiments in parallel on an array of chemical reactors, the chemical reaction control system comprising:
a receiving means adapted for receiving a list of actions to be performed for synthesizing a chemical product, wherein the list of actions corresponds to at least two chemical partial reactions, wherein the list comprises a delimiter symbol separating each two chemical partial reactions in the list of actions; a determining means adapted for determining identical chemical partial reactions in the list of actions; a building means adapted for building a reaction commonality tree of the chemical partial reactions according to subsequent points in time in the list of actions; a first controlling means adapted for controlling an executing a plurality of the identical chemical partial reactions independent of a sequence of chemical partial reactions of the reaction commonality tree only once, wherein each of the plurality of identical chemical partial reactions is executed in a different rector of the array of chemical reactors, wherein each resulting intermediate product has a quantity required by at least a sum of the related identical chemical partial reactions; a storage means adapted for storing each complete quantity of identical related intermediate chemical products in a separate container; and a second controlling means adapted for controlling an executing of non-identical chemical partial reactions according to the reaction commonality tree, thereby using at least in parts the stored intermediate chemical products.

12 . The chemical reaction control system according to claim 11 , further comprising:
an assignment means adapted for assigning a required number of the chemical reactors to one of the partial chemical reactions.

13 . The chemical reaction control system according to claim 12 , wherein the assignment means are also adapted to be executed under a constraint indicative of having more chemical partial reactions than chemical reactors available.

14 . The chemical reaction control system according to claim 12 , wherein the receiving means, the determination means, the building means and the assignment means are performed under control of a program service.

15 . The chemical reaction control system according to claim 14 , wherein the program service is executable on a cloud computing system.

16 . The chemical reaction control system according to claim 11 , wherein the delimiter represents a store command.

17 . The chemical reaction control system according to claim 11 , wherein the chemical reactors are selected out of a group comprising batch reactors, continuous stirred tank reactors, plug flow reactors, semi-batch reactors, and microfluidic reactors.

18 . The chemical reaction control system according to claim 11 , further comprising:
a determination means adapted for determining the quantity required by at least a sum of the related identical chemical partial reactions according to the function comprising at least one out of the following arguments: the sum of quantities required to synthesize the respective intermediate product, a first multiplication factor if the intermediate product is a solid compound, a second multiplication factor if the intermediate product is a liquid, and a third multiplication factor received from a user interface.

19 . The chemical reaction control system according to claim 11 , wherein the chemical reactors are also configurable for producing one of the intermediate products in parallel in different chemical reactors.

20 . A computer program product for executing multiple chemical experiments in parallel on an array of chemical reactors, the computer program product comprising:
one or more computer-readable tangible storage medium and program instructions stored on at least one of the one or more tangible storage medium, the program instructions executable by a processor, the program instructions being executable to:
receive a list of actions to be performed for synthesizing a chemical product, wherein the list of actions corresponds to at least two chemical partial reactions, wherein the list comprises a delimiter symbol separating each two chemical partial reactions in the list of actions;
determine identical chemical partial reactions in the list of actions;
build a reaction commonality tree of the chemical p

Assignees

• IBM

Inventors

• Georgopoulos Leonidas
• Sobczyk Aleksandros
• Vaucher Alain Claude
• Schwaller Philippe
• Harikrishnan Nair Vishnu
• Geluykens Joppe
• Laino Teodoro

Classifications

• B01J2219/00997

  Strategical arrangements of multiple microreactor systems · CPC title

• B01J2219/00995

  Mathematical modeling · CPC title

• G16C20/90

  Programming languages; Computing architectures; Database systems; Data warehousing · CPC title

• G16C20/10 Primary

  Analysis or design of chemical reactions, syntheses or processes · CPC title

• B01J2219/00031

  Semi-batch or fed-batch processes · CPC title