Multiple chemical programs for an array of chemical reactors with a single array of reactants

Patent metadata

Field	Value
Publication number	US-12380968-B2
Application number	US-202016995862-A
Country	US
Kind code	B2
Filing date	Aug 18, 2020
Priority date	Aug 18, 2020
Publication date	Aug 5, 2025
Grant date	Aug 5, 2025

Abstract

A method for executing multiple chemical programs in parallel in an array of chemical reactors using a single array of substance containers may be provided. The method includes receiving a plurality of chemical programs, building a plurality of records comprising each a chemical program. Thereby, each record includes a key and a data field, wherein the key is indicative of the reactants required for the respective chemical reaction, and wherein the data field includes the chemical program. The method further includes creating an ordered data structure of the data records based on the keys, selecting a next record from the ordered data structure, assigning the selected next record to selected ones of the array of chemical reactors, repeating the steps of selecting and assigning until, as a maximum, each chemical reactor has a defined record assigned to it, and executing the chemical programs according to their defined records in parallel.

First claim

What is claimed is:

1. A method for executing a plurality of chemical experiments for synthesis of a new molecule in parallel in an array of chemical reactors using a single array of substance containers, the method comprising:
receiving information which defines chemical reactions and associated reactants from the single array of substance containers for each of the plurality of chemical experiments for synthesis of the new molecule;
building a record for each of the plurality of chemical experiments based on the received information, wherein each record comprises a key and a data field, wherein the key is a string of sorted characters indicative of reactants required for respective chemical reactions, and wherein the data field comprises a recipe for synthesizing the new molecule;
sorting the records into a set of groups, wherein the records in each group of the set of groups are ordered in a sequence, wherein each subsequent record in the sequence comprises a combination of reactants of an immediately preceding record and at least one additional reactant to minimize washing, cleaning and refilling the array of chemical reactors between each chemical reaction;
assigning each group of the set of groups to at least one chemical reactor of the array of chemical reactors; and
executing each chemical experiment of the plurality of chemical experiments for synthesis of the new molecule based on the sorted records, wherein each chemical experiment is sequentially performed according to the sequence of each group in the assigned chemical reactor.

2. The method according to claim 1 , wherein the string of sorted characters is a concatenation of unique identifiers of required reactants in the single array of substance containers.

3. The method according to claim 1 , wherein the string of sorted characters is a hash value of unique identifiers of required reactants in the single array of substance containers.

4. The method according to claim 1 , wherein the recipe comprises an end product of the chemical reaction, a step-by-step approach how to treat the reactants, intermediate products, temperature, stirring phases, humidity, and present catalysts.

5. The method according to claim 1 , wherein the information regarding the plurality of chemical experiments for synthesis of the new molecule is received in a batch at once.

6. The method according to claim 1 , wherein the information regarding the plurality of chemical experiments for synthesis of the new molecule is received sequentially.

7. The method according to claim 1 , wherein a chemical experiment of the plurality of chemical experiments is executed in multiple chemical reactors of the array of chemical reactors in parallel and wherein multiple substance containers of the single array of substance containers comprise a same reactant.

8. The method according to claim 1 , wherein each chemical reactor of the array of chemical reactors is selected from batch reactors, continuous stirred tank reactors, plug flow reactors and semi-batch reactors.

9. The method according to claim 1 , wherein the records for each of the plurality of chemical experiments are ordered in a data structure, wherein the data structure is organized in one of the following: a tree structure, a sorted table, a heap data structure, and an ordered linked list.

10. The method according to claim 1 , further comprising:
using an alphabet to map the associated reactants from the single array of substance containers to elements of the alphabet wherein the lexicographical order of the reactants depends on at least one characteristic of the reactants.

11. A computer system for executing a plurality of chemical experiments for synthesis of a new molecule in parallel in an array of chemical reactors using a single array of substance containers, the computer system comprising:
one or more computer processors, one or more computer-readable storage media, and program instructions stored on the one or more computer-readable storage media for execution by at least one of the one or more processors, wherein the computer system is configured such that, when being executed by the at least one of the one or more processors, the program instructions cause the computer system to perform a method comprising:
receiving information which defines chemical reactions and associated reactants from the single array of substance containers for each of the plurality of chemical experiments for synthesis of the new molecule;
building a record for each of the plurality of chemical experiments based on the received information, wherein each record comprises a key and a data field, wherein the key is a string of sorted characters indicative of reactants required for respective chemical reactions, and wherein the data field comprises a recipe for synthesizing the new molecule;
sorting the records into a set of groups, wherein the records in each group of the set of groups are ordered in a sequence, wherein each subsequent record in the sequence comprises a combination of reactants of an immediately preceding record and at least one additional reactant to minimize washing, cleaning and refilling the array of chemical reactors between each chemical reaction;
assigning each group of the set of groups to at least one chemical reactor of the array of chemical reactors; and
executing each chemical experiment of the plurality of chemical experiments for synthesis of the new molecule based on the sorted records, wherein each chemical experiment is performed according to the sequence of each group in the assigned chemical reactor.

12. The computer system according to claim 11 , wherein the string of sorted characters is a concatenation of unique identifiers of required reactants in the single array of substance containers.

13. The computer system according to claim 11 , wherein the string of sorted characters is a hash value of unique identifiers of required reactants in the single array of substance containers.

14. The computer system according to claim 11 , wherein the recipe comprises an end product of the chemical reaction, a step-by-step approach how to treat the reactants, intermediate products, temperature, stirring phases, humidity, and present catalysts.

15. The computer system according to claim 11 , wherein the information regarding the plurality of chemical experiments for synthesis of new molecules is received in a batch at once.

16. The computer system according to claim 11 , wherein the information regarding the plurality of chemical experiments for synthesis of new molecules is received sequentially.

17. The computer system according to claim 11 , wherein a chemical experiment of the plurality of chemical experiments is executed in multiple chemical reactors of the array of chemical reactors in parallel and wherein multiple substance containers of the single array of substance containers comprise a same reactant.

18. The computer system according to claim 11 , wherein each chemical reactor of the array of chemical reactors is selected from batch reactors, continuous stirred tank reactors, plug flow reactors and semi-batch reactors.

19. A computer program product for executing a plurality of chemical experiments for synthesis of a new molecule in parallel in an array of chemical reactors using a single array of substance containers, the computer program product comprising:
one or more computer-readable storage medium and program instructions stored on at least one of the one or more computer-readable storage medium, the program instructions executable by

Assignees

• IBM

Inventors

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

Classifications

• G05B19/4099

  Surface or curve machining, making three-dimensional [3D] objects, e.g. desktop manufacturing · CPC title

• B01J2219/00695

  Synthesis control routines, e.g. using computer programs · CPC title

• B01J2219/00585

  Parallel processes · CPC title

• B01J2219/00038

  Processes in parallel · CPC title

• B01J2219/00229

  of the reaction system · CPC title