A marketplace enabling sustainable chemical manufacturing processes

Abstract

A method and each system for performing chemical synthesis via a computer, comprising the following steps: defining a desired organic target molecule of chemical synthesis manufactured in a chemical manufacturing plant; providing information describing the desired organic target molecule to a software-based platform hosted by a computer connected to a network, wherein the platform holds an inventory of chemical suppliers, and the inventory consists of information on synthetic reagents such as by-products and / or waste products required for chemical synthesis, said step; routing chemical synthesis via the computer, wherein the computer checks the inventory of the platform for synthetic reagents required to perform chemical synthesis to produce the target molecule by comparing the information describing the desired organic target molecule with the information in the inventory, and connects those chemical suppliers that provide the optimal synthetic reagents according to the compared information to the chemical manufacturing plant, said step; manufacturing the desired organic target molecule in the chemical manufacturing plant using the synthetic reagents provided by the chemical suppliers selected by the computer of the software-based platform, said method and its system.

Description

Technical Field

[0001] This application claims priority to U.S. Provisional Patent Application No. 63 / 369,084, filed Jul. 22, 2022, the entire contents of which are incorporated herein by reference.

[0002] Background of the Invention The disclosed invention relates to methods and systems for performing organic chemical synthesis using automatically determined and selected by-products and / or waste materials as starting materials to produce organic target molecules.

[0003] The present invention belongs to the technical fields of automated chemical synthesis, quality control, process chemistry, process optimization, chemoinformatics, retrosynthesis, green chemistry, and supply chain optimization.

Background Art

[0004] Environmentally friendly or sustainable chemistry is a new approach to organic chemical synthesis that is growing rapidly worldwide. Sustainable synthesis was introduced as a way for environmental and economic progress and as part of the United Nations Sustainable Development Goals as responsible consumption and production. For a synthesis to be considered environmentally friendly, it must follow the principles of green chemistry, including avoidance of unnecessary waste, improvement of atom economy, avoidance of auxiliary substances, adoption of catalysts that can be used in small amounts and are recoverable and recyclable, reduction of energy requirements and efficient use of energy, and use of renewable and biodegradable materials. Thus, fine chemical suppliers are producing environmentally friendly alternatives to the standard chemicals on the market. This approach is limited to a few chemicals for which there are environmentally friendly alternatives, and there are no alternatives for the majority of compounds. Environmentally friendly alternatives are developed one by one and are not necessarily direct replacements; significant adjustments to protocols may be required for their use. Generally, there are two types of environmentally friendly alternatives: 1. drop-in replacements, and 2. non-drop-in replacements. First, the replacement contains the same chemical entity, but it is manufactured from renewable resources. In this case, no protocol adjustment is required. In the case of non-drop-in replacements, since the compounds are different, protocol adjustment is required for their use. In recent years, there has been an increase in the number of companies interested in using environmentally friendly alternatives, but due to the lack of a centralized market hub for integrating options, each environmentally friendly option needs to be sourced individually. A network approach based on chemical supplier websites can be a major improvement as it can offer benefits such as automation, convenience, management, and enhanced consumer options.

[0005] One of the problems that have arisen is that the matching service is restricted to matching searches only within the company's platform. Therefore, the matching search is conducted only for users who have accessed the website and registered products. One solution to this problem is to provide a marketplace where environmentally friendly chemical products that are compatible with all available environments can be registered in the system. Furthermore, suppliers of environmentally friendly chemical products need to promote alternatives to generate traffic to the market, but due to the lack of application protocols regarding the intended uses, inefficiencies occur and users may give up on the search process. Additionally, a further problem is that a large number of entities unrelated to the search results may be displayed. This results in a waste of the service users' time and may prevent them from continuing to check all the search results.

[0006] Another problem is that a large number of unnecessary communication requests may be annoying to users. Users with the most attractive profiles are often the ones who receive the most unwanted attention. If users with the most attractive profiles stop using the system, the quality of the user pool will decline. As a solution, it is conceivable to create a platform that connects suppliers and customers and matches them based on preferences. Summary of the Invention Problems to be Solved by the Invention

[0007] Therefore, in order to comply with and improve such state-of-the-art technologies, it is desirable to find an efficient method for performing environmentally friendly organic chemical synthesis that eliminates the drawbacks of the known state-of-the-art technologies. Means for Solving the Problems

[0008] Summary of the Invention A method for performing chemical synthesis via a computer, the method comprising the following steps: defining a desired organic target molecule for chemical synthesis to be manufactured in a chemical manufacturing plant; providing information describing the desired organic target molecule to a software-based platform hosted by a computer connected to a network, the platform maintaining an inventory of chemical suppliers, the inventory including information on synthetic reagents such as by-products and / or waste products required for chemical synthesis; routing chemical synthesis via a computer, the computer checking the inventory of the platform for synthetic reagents required to perform chemical synthesis to produce the target molecule by comparing the information describing the desired organic target molecule with the information in the inventory and connecting those chemical suppliers that provide the optimal synthetic reagents according to the compared information to the chemical manufacturing plant; and manufacturing the desired organic target molecule in the chemical manufacturing plant using the synthetic reagents provided by the chemical supplier selected by the computer of the software-based platform. This approach aims to provide a method for manufacturing target molecules of synthesis using by-products and / or waste products, etc., thereby recycling waste from other processes or avoiding the generation of further waste. Through this platform, various manufacturers can be aggregated, and the efficiency of an environmentally friendly synthetic approach is significantly improved. Another positive effect is that the software of the platform is configured such that when appropriate information regarding the target molecule is presented, it can route the most efficient way to manufacture the molecule using available by-products and / or waste products registered by other users on the platform.Generally, the present invention enables customers of a marketplace to perform a search for by-products and / or industrial waste available from registered / verified suppliers / vendors of the marketplace, and further links customers, consultants for chemical purification and chemical process optimization, and registered suppliers / vendors seeking manufacturing cost efficiency and / or sustainability. Further, a review process is established to verify customer profiles, inventory, availability, quantity, country of origin, FOB / CIF prices, etc. to ensure the high quality of by-product suppliers / vendors.

[0009] Advantageous and thus preferred further developments of the present invention will become apparent from the relevant dependent claims and the drawings related to the description.

[0010] One preferred further development of the disclosed method includes that the definition of the target molecule, the provision of that information, and the organization of the production using the optimal synthetic reagents provided by the selected chemical supplier are performed by at least one assigned user and / or an automated system of a chemical manufacturing plant. In the current state of the art, especially in current manufacturing plants, human users supported by computers are most common, but it is also possible to configure a software-based platform that can communicate with the customer-side automated ordering system and be operated respectively.

[0011] Another preferred further development of the disclosed method is that computer-mediated chemical synthesis routing is done by providing additional information about specific required synthetic reagents needed for chemical synthesis, which is then searched for in the platform inventory by the platform computer or by generating new synthetic routes to target molecules that prioritize specific synthetic reagents available in the platform inventory as starting materials. The first option is a standard option that only provides information about the reagents required for a synthetic process already determined by the customer, and the second option includes the possibility that the platform software finds an optimal synthetic process based on the available reagents registered in the platform by the customer only describing the target molecule, which, if possible, is provided to the customer along with each proposed synthetic process. In this case, the platform software needs to be set up to provide this much more complex functionality. The latter option also has the advantage that there is no delay, or at least a short delay, even if not all of the reagents required for a specific synthetic process are available.

[0012] Another preferred further development of the disclosed method is that an online marketplace platform is used as a software-based platform, and industry customers can register as chemical suppliers or operators of chemical manufacturing plants and upload an inventory listing their by-products and / or waste that can be used as synthetic reagents for chemical synthesis. The concept of the platform is generally available for all customers who need or can provide the chemical basic products required for the chemical manufacturing process, but the present invention is mainly targeted at industry customers such as specialized chemical suppliers and / or operators of chemical manufacturing plants that perform each organic chemical synthesis.

[0013] Another preferred further development of the disclosed method involves the ability for the operator of a chemical manufacturing plant to set a reminder for a required synthetic reagent that is not yet available from a registered chemical supplier, and for a computer of the software-based platform to notify the operator when the required synthetic reagent becomes available. This feature applies when a particular synthetic process using fixed required reagents, which are at least partially obtained via the platform, has already been determined by a customer. In that case, the reminder to notify the customer when the required reagent becomes available has the advantage that the customer can immediately contact each supplier before other customers obtain it, thereby reducing waiting times and avoiding further delays in the manufacturing process of the synthesis.

[0014] Another preferred further development of the disclosed method involves information that includes a description of the target molecule, and the inventory information includes chemical characteristics of the synthetic reagents such as chemical structure, CAS number, chemical class, amount and volume of available synthetic reagents, and the type of presentation that can be characterized, purified, or blended. This list is not exhaustive. It includes only the most common types of information and all other appropriate types of information.

[0015] A further component of the present invention is a system for performing chemical synthesis, comprising a computer connected to a network and hosting a software-based platform, and a chemical manufacturing plant having at least one control computer connected to the network, the system comprising the following method steps: defining a desired organic target molecule of the chemical synthesis to be manufactured in the chemical manufacturing plant; providing information describing the desired organic target molecule to a software-based platform hosted by a computer connected to the network, the platform holding an inventory of chemical suppliers, the inventory including information on synthetic reagents such as by-products and / or waste products required for the chemical synthesis, said step; routing the chemical synthesis via the computer, the computer checking the inventory of the platform for the synthetic reagents required to perform the chemical synthesis to produce the target molecule by comparing the information describing the desired organic target molecule with the information in the inventory, and connecting those chemical suppliers that provide the optimal synthetic reagents according to the compared information to the chemical manufacturing plant, said step; and manufacturing the desired organic target molecule in the chemical manufacturing plant using the synthetic reagents provided by the chemical suppliers selected by the computer of the software-based platform. Said system is configured to perform the above steps.

[0016] Other components of the disclosed invention are a computer program comprising the following method steps for a related computer: defining a desired organic target molecule for chemical synthesis to be produced in a chemical manufacturing plant; providing information describing the desired organic target molecule to a software-based platform hosted by a computer connected to a network, the platform holding an inventory of chemical suppliers, the inventory including information on synthetic reagents such as by-products and / or waste products required for chemical synthesis, said step; routing a chemical synthesis via a computer, the computer checking the inventory of the platform for synthetic reagents required to perform a chemical synthesis to produce the target molecule by comparing the information describing the desired organic target molecule with the information in the inventory and connecting the chemical manufacturing plant to those chemical suppliers that provide the optimal synthetic reagents according to the compared information, said step; manufacturing the desired organic target molecule in the chemical manufacturing plant using the synthetic reagents provided by a chemical supplier selected by a computer of the software-based platform, said step. The program parts responsible for the individual method steps are executed in each computer part. How the program itself is split depends on the relevant computer hardware. It is also possible to use the main software running on any of the above computers or another computer controlling a local client program. Other options include equivalent instances of software communicating with each other, etc.

[0017] The only requirement for this computer program to execute the entire described method is that the program used and each of its hardware components be capable of fully automatically executing the method. Such a program can be stored on a computer-readable storage medium and / or a data carrier signal, whereby the associated computer is caused to execute the above-described disclosed method steps. The storage medium can be stored in a suitable digital memory such as a USB drive, a hard disk, a flash drive, etc. From that memory, each data carrier signal such as Ethernet, wired, wireless, or other suitable network transmission means can also be used to provide the software to the target hardware via remote communication means for transmission.

Brief Description of the Drawings

[0018]

Figure 1

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Figure 2

[0020]

Figure 3

Modes for Carrying Out the Invention

[0021] The present invention will be described in more detail by presenting a preferred exemplary embodiment that discloses a preferred method for carrying out the method of the present invention for performing environmentally friendly chemical synthesis.

[0022] Figure 1 shows a system of the present invention, including a software-based marketplace 3 that executes the method of the present invention. This system is typically implemented via a computer of a type suitable for use as a server and includes an inventory server that hosts an application programming interface (API). This API enables users 6, 10 of the marketplace 3, on the one hand, chemical by-product suppliers 6 and, on the other hand, chemical manufacturers 10 to obtain specific access to the marketplace implemented via the inventory server. The supplier 6 is provided with a specific inventory custody interface (IDI), for example, in the form of a suitable graphical user interface (GUI). Another option is for the IDI to provide only a simple data exchange interface, enabling the supplier 6 to connect to the IDI using its own ERP tool on its computer. It is also possible to provide both a GUI and an ERP interface. The manufacturer client can access the marketplace on its respective computer via a marketplace browsing interface (MBI) that preferably uses a GUI. These clients can be further supported by specific consultants who are designers of separation and purification services. As described above, the system components may also vary from embodiment to embodiment. In particular, the type of computer involved varies greatly depending on how much of the procedure is performed by a human user with the aid of a computer and application software, or how much of the procedure is automatically performed by a specific computer using, for example, an AI-based software algorithm.

[0023] Figure 2 shows a general overview of the method steps necessary in all possible preferred embodiments. The steps themselves are performed differently in all exemplary embodiments depending on various conditions. First, the user (manufacturer) 10 needs to define the target molecule 1 that it wants to generate in each chemical synthesis. For this purpose, the manufacturer 10 also needs to provide specific molecular information 2. Using this information 2, the marketplace 3 checks whether the reagents 5 required for the specific synthesis that the manufacturer 10 wants to perform to generate the target molecule 1 are in the inventory 4 of all registered suppliers 6. In another specific embodiment, this step may also include the marketplace 3 automatically and / or being supported by a specific consultant to generate the target molecule 1, but determining alternative synthetic processes with different available reagents 5. This is particularly preferred when the reagents 5 required for the original synthesis are not in the inventory 4 of the registered supplier. If the required reagents 5 are found in the inventory 4, the marketplace 3 establishes a connection 7 between the user 10 and the appropriate supplier 6. The manufacturer 10 can obtain each reagent 5 from the supplier 6 and use the provided reagents 8 in the synthesis process to generate the target molecule 1, 9.

[0024] Figure 3 shows a specific example of a preferred method for explaining how to find uses for chemical waste and by-products as starting materials, which are the reagents 5 required for the high-value chemical, the target molecule 1, via a new synthetic route using the marketplace. In this example, hydroxyacetaldehyde (CAS: 141-46-8) is a waste component added to the inventory database 4 as a possible starting material 5. Retrograde synthesis searches for two different Cerilliant products, a) α-hydroxyethizolam (CAS: 64546-10-7) and b) 5-β-hydroxylacidon, generated routes starting from the inventory compound glycolaldehyde.

[0025] Reference signs 1 Target molecule 2 Molecular information 3 Digital Platform 4 Supplier Inventory 5 Reagent 6 Supplier 7 Supplier - Reagent - Connection 8 Provided Reagent 9 Manufactured Target Molecule 10 Manufacturer

Claims

1. A method for performing chemical synthesis via a computer, comprising the following steps: - Defining a desired organic target molecule of a chemical synthesis produced in a chemical manufacturing plant; - Providing information describing the desired organic target molecule to a software-based platform hosted by a computer connected to a network, wherein the platform holds the inventory of chemical suppliers, and the inventory includes information on synthetic reagents such as by-products and / or waste products required for chemical synthesis, said step; - Routing chemical synthesis via a computer, wherein the computer checks the inventory of the platform for the synthetic reagents required to perform a chemical synthesis to produce the target molecule by comparing the information describing the desired organic target molecule with the information in the inventory, and connects the chemical manufacturing plant to those chemical suppliers that provide the optimal synthetic reagents according to the compared information, said step; - Manufacturing the desired organic target molecule in a chemical manufacturing plant using the synthetic reagents provided by the chemical suppliers selected by the computer of the software-based platform, The said method comprising the above steps.

2. The method according to claim 1, wherein the definition of the target molecule, the provision of its information, and the coordination of the manufacture using the optimal synthetic reagents provided by the selected chemical suppliers are performed by at least one assigned user and / or an automation system of the chemical manufacturing plant.

3. The method according to claim 1, wherein the routing of chemical synthesis via a computer is performed by providing additional information regarding specific required synthetic reagents necessary for chemical synthesis, which is then searched for in the platform inventory by the computer of the platform or by generating a new synthetic route to the target molecule that prioritizes specific synthetic reagents available in the platform inventory as starting materials.

4. The method according to claim 1, wherein an online marketplace platform is used as a software-based platform, and customers in the industry can register as chemical suppliers or operators of chemical manufacturing plants, and can upload an inventory listing their by-products and / or waste that can be used as synthetic reagents for chemical synthesis.

5. The method according to claim 4, wherein an operator of a chemical manufacturing plant can set a reminder for a required synthetic reagent that a registered chemical supplier still does not have in stock, and when the required synthetic reagent becomes available, a computer of the software-based platform notifies the operator.

6. The method according to claim 1, wherein the information describing the target molecule and the information in the inventory include chemical characteristics of the synthetic reagent, such as chemical structure, CAS number, chemical class, amount and volume of the available synthetic reagent, and the type of presentation that can be characterized, purified, or blended.

7. A system (12) for performing chemical synthesis, comprising a service computer connected to a network and hosting a software-based platform, and a chemical manufacturing plant having at least one control computer connected to the network, the system comprising the following method steps: - Defining a desired organic target molecule for chemical synthesis produced at the chemical manufacturing plant; - Providing information describing the desired organic target molecule to the software-based platform, the platform holding an inventory of chemical suppliers, the inventory including information on synthetic reagents such as by-products and / or waste required for chemical synthesis; - Routing the chemical synthesis via the service computer, the service computer checking the inventory of the platform for the synthetic reagents required to perform the chemical synthesis to produce the target molecule by comparing the information describing the desired organic target molecule with the information in the inventory, and connecting the chemical manufacturing plant to those chemical suppliers that provide the optimal synthetic reagents according to the compared information; - Using synthetic reagents provided by a chemical supplier connected by a service computer of a software-based platform, manufacturing a desired organic target molecule in a chemical manufacturing plant via at least one control computer; The system (12) configured to perform. **Claim 8** A computer program, comprising the following method steps for a related computer: - Defining a desired organic target molecule for chemical synthesis to be manufactured in a chemical manufacturing plant; - Providing information describing the desired organic target molecule to a software-based platform hosted by a computer connected to a network, wherein the platform holds an inventory of chemical suppliers, and the inventory includes information on synthetic reagents such as by-products and / or waste required for chemical synthesis, said step; - Routing chemical synthesis via a computer, wherein the computer checks the inventory of the platform for synthetic reagents required to perform a chemical synthesis to generate a target molecule by comparing information describing the desired organic target molecule with the information in the inventory, and connects those chemical suppliers that provide the optimal synthetic reagents according to the compared information to the chemical manufacturing plant, said step; - Using synthetic reagents provided by a chemical supplier selected by a computer of a software-based platform to manufacture a desired organic target molecule in a chemical manufacturing plant; The computer program comprising instructions to perform. **Claim 9** A computer-readable storage medium and / or data carrier signal storing the computer program according to claim 8, comprising the following method steps for a related computer: - Defining a desired organic target molecule for chemical synthesis to be manufactured in a chemical manufacturing plant; - Providing information describing the desired organic target molecule to a software-based platform hosted by a computer connected to a network, wherein the platform holds an inventory of chemical suppliers, and the inventory includes information on synthetic reagents such as by-products and / or waste required for chemical synthesis, said step; - A step of routing chemical synthesis via a computer, wherein the computer checks the inventory of a platform for synthetic reagents necessary to perform a chemical synthesis to produce a target molecule by comparing information describing a desired organic target molecule with information in the inventory, and connects those chemical suppliers that provide optimal synthetic reagents according to the compared information to a chemical manufacturing plant; - A step of manufacturing a desired organic target molecule in a chemical manufacturing plant using synthetic reagents provided by a chemical supplier selected by a computer of a software-based platform; The computer-readable storage medium and / or data carrier signal for causing the above to be executed.

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