Method for monitoring chemical production network

Abstract

The present invention relates to the field of sustainability, in particular environmental impact monitoring of chemical production networks. The present invention relates to a method for generating a network-based representation and / or a product-based representation, a method for monitoring a chemical production network and the use of a network-based representation and / or a product-based representation for monitoring resource usage of a chemical production network.

Description

Technical Field

[0001] This invention relates to the field of sustainability, and in particular to the monitoring of the environmental impact of chemical production networks. The invention relates to methods for generating network-based and / or product-based representations, methods for monitoring chemical production networks, and the use of network-based and / or product-based representations for monitoring resource use in chemical production networks. Background Technology

[0002] Chemical production networks are large-scale production processes with multiple interconnected chemical production processes. To reduce resource consumption, such networks are highly integrated and produce thousands of chemical end products. Therefore, monitoring such networks, especially the associated resource usage, is difficult. Summary of the Invention

[0003] In one aspect, a method (especially a computer-implemented method) for generating a digital representation of an industrial production network (especially a chemical production network) is disclosed, wherein the industrial production network (especially a chemical production network) includes multiple industrial processes (especially chemical processes) for producing one or more output materials from one or more input materials, preferably wherein these industrial processes (especially chemical processes) form sub-clusters of the industrial production network (especially a chemical production network), which, for example, includes multiple industrial processes (especially chemical processes) for producing one or more output materials (such as output materials) from one or more inputs (such as input materials), the method comprising: - Collect production data associated with industrial processes (such as chemical processes) and the flow of products (such as materials) from inputs (such as input materials) to outputs (such as output materials) for each industrial process (such as chemical processes). - Collect production network data associated with the flow of products (such as materials) to industrial production networks (such as chemical production networks) and / or the flow of products (such as materials) between industrial processes (such as chemical processes, preferably sub-clusters) within industrial production networks (such as chemical production networks). - Generate network-based and / or product-based representations of industrial production networks (such as chemical production networks) based on production data and production network data. - Provide network-based and / or product-based representations of industrial production networks (such as chemical production networks).

[0004] On another front, an apparatus is disclosed for generating a digital representation of an industrial production network (particularly a chemical production network), wherein the industrial production network (such as a chemical production network) comprises multiple industrial processes (such as chemical processes) for producing one or more outputs (such as output materials) from one or more inputs (such as input materials), preferably wherein these industrial processes (such as chemical processes) form sub-clusters of the industrial production network (such as a chemical production network), which, for example, includes multiple industrial processes (such as chemical processes) for producing one or more outputs (such as output materials) from one or more inputs (such as input materials), the apparatus comprising: - A data acquisition interface configured to collect production data associated with industrial processes (such as chemical processes) and the products (such as material flows) from inputs (such as input materials) to outputs (such as output materials) of each industrial process (such as chemical processes), and / or configured to collect production network data associated with the products (such as material flows) to an industrial production network (such as a chemical production network) and / or the products (such as material flows) between industrial processes (such as chemical processes, preferably sub-clusters) of the industrial production network (such as a chemical production network). - A representation generator configured to generate network-based representations of industrial production networks (such as chemical production networks) and / or product- or output-based representations (such as output materials, preferably the final products of the production network) based on production data and production network data. - A representation provider configured to provide network-based and / or product-based representations of industrial production networks, such as chemical production networks.

[0005] On the other hand, a method (especially a computer-implemented method) for generating a product-based representation of an industrial production network (especially a chemical production network) is disclosed, wherein the industrial production network (especially a chemical production network) includes multiple industrial processes (such as chemical processes) for producing one or more outputs (such as output materials) from one or more inputs (such as input materials), preferably wherein these industrial processes (such as chemical processes) form sub-clusters of the industrial production network (such as a chemical production network), which, for example, includes multiple industrial processes (such as chemical processes) for producing one or more outputs (such as output materials) from one or more inputs (such as input materials), the method comprising: - Collect production data associated with industrial processes (such as chemical processes) and the flow of products (such as materials) from inputs (such as input materials) to outputs (such as output materials) for each industrial process (such as chemical processes). - Collect production network data associated with the flow of products (such as materials) to industrial production networks (such as chemical production networks) and / or the flow of products (such as materials) between industrial processes (such as chemical processes, preferably sub-clusters) within industrial production networks (such as chemical production networks). - Generate network-based representations that map industrial production networks (such as chemical production networks) to one or more input-output relationships for each industrial process (such as a chemical process) based on production data and production network data. - Transform network-based representations into product-based representations by determining product or output material relationships from input-output relationships used to map or map resource usage for producing the final product of an industrial production network (such as a chemical production network). - Provide network-based and / or product-based representations of industrial production networks (such as chemical production networks).

[0006] On another front, an apparatus is disclosed for generating a product-based representation of an industrial production network (particularly a chemical production network), wherein the industrial production network (particularly a chemical production network) comprises multiple industrial processes (such as chemical processes) for producing one or more outputs (such as output materials) from one or more inputs (such as input materials), preferably wherein these industrial processes (such as chemical processes) form sub-clusters of the industrial production network (such as a chemical production network), which, for example, includes multiple industrial processes (such as chemical processes) for producing one or more outputs (such as output materials) from one or more inputs (such as input materials), the apparatus comprising: - A data acquisition interface configured to collect production data associated with industrial (e.g., chemical) processes and the flow of products (e.g., materials) from inputs (e.g., input materials) to outputs (e.g., output materials) within each industrial (e.g., chemical) process, and / or configured to collect production network data associated with the flow of products (e.g., materials) to an industrial production network (e.g., a chemical production network) and / or the flow of products (e.g., materials) between industrial (e.g., chemical) processes (preferred sub-clusters) within the industrial production network (e.g., a chemical production network). - A representation generator configured to generate network-based representations that map industrial production networks (chemical production networks) to one or more input-output relationships for each industrial (such as chemical) process, based on production data and production network data. - A representation transformer configured to transform a network-based representation into a product-based representation by determining product or output material relationships from input-output relationships used to map or map resource usage for producing the final product of an industrial production network (such as a chemical production network). - A representation provider configured to provide network-based and / or product-based representations of industrial production networks, such as chemical production networks.

[0007] On another front, a method (especially a computer-implemented method) is disclosed for generating network-based and / or product-based representations of industrial production networks (such as chemical production networks), wherein the industrial production network (such as a chemical production network) comprises multiple industrial (such as chemical) processes for producing one or more outputs (such as output materials) from one or more inputs (such as input materials), preferably wherein these industrial (such as chemical) processes form sub-clusters of the industrial production network (such as a chemical production network), which, for example, includes multiple industrial (such as chemical) processes for producing one or more outputs (such as output materials) from one or more inputs (such as input materials), the method comprising: - Collect production data associated with industrial (such as chemical) processes and the flow of products (such as materials) from inputs (such as input materials) to outputs (such as output materials) for each industrial (such as chemical) process. - Collect production network data associated with product (such as material) flows to industrial production networks (such as chemical production networks) and / or product (such as material) flows between industrial (such as chemical) processes (preferred sub-clusters) of industrial production networks (such as chemical production networks). - Generate network-based representations that map industrial production networks (such as chemical production networks) to one or more input-output relationships for each industrial (such as chemical) process, based on production data and production network data. - Optionally, the network-based representation can be transformed into a product-based representation by determining product or output material relationships from the input-output relationships used to map or map the resource usage of the final product produced by an industrial production network (such as a chemical production network). - Provide network-based and / or product-based representations of industrial production networks (such as chemical production networks).

[0008] On another front, an apparatus is disclosed for generating network-based and / or product-based representations of industrial production networks (especially chemical production networks), wherein the industrial production network (such as a chemical production network) comprises multiple industrial (such as chemical) processes for producing one or more outputs (such as output materials) from one or more inputs (such as input materials), preferably wherein these industrial (such as chemical) processes form sub-clusters of the industrial production network (such as a chemical production network), which, for example, includes multiple industrial (such as chemical) processes for producing one or more outputs (such as output materials) from one or more inputs (such as input materials), the apparatus comprising: - A data acquisition interface configured to collect production data associated with industrial (e.g., chemical) processes and the flow of products (e.g., materials) from inputs (e.g., input materials) to outputs (e.g., output materials) within each industrial (e.g., chemical) process, and / or configured to collect production network data associated with the flow of products (e.g., materials) to an industrial production network (e.g., a chemical production network) and / or the flow of products (e.g., materials) between industrial (e.g., chemical) processes (preferably sub-clusters) within the industrial production network (e.g., a chemical production network). - A representation generator configured to generate network-based representations that map industrial production networks (such as chemical production networks) to one or more input-output relationships for each industrial (such as chemical) process, based on production data and production network data. - Optionally, a representation transformer is configured to transform a network-based representation into a product-based representation by determining product or output material relationships from input-output relationships used to map or map resource usage for outputs (such as output materials, preferably final products) of an industrial production network (such as a chemical production network). - A representation provider configured to provide network-based and / or product-based representations of industrial production networks, such as chemical production networks.

[0009] On the other hand, a method (especially a computer-implemented method) for generating a product-based representation of an industrial production network (especially a chemical production network) is disclosed, wherein the industrial production network (such as a chemical production network) includes multiple industrial (such as chemical) processes for producing one or more outputs (such as output materials) from one or more inputs (such as input materials), preferably wherein these industrial (such as chemical) processes form sub-clusters of the industrial (such as chemical) production network, which, for example, includes multiple industrial (such as chemical) processes for producing one or more outputs (such as output materials) from one or more inputs (such as input materials), the method comprising: - Generate a network-based representation that maps an industrial (e.g., chemical) production network to one or more product (e.g., material) input-output relationships for each industrial (e.g., chemical) process, wherein the input-output relationships are based on collected production data associated with the industrial (e.g., chemical) processes and the product (e.g., material) flows from inputs (e.g., input materials) to outputs (e.g., output materials) for each industrial (e.g., chemical) process, and collected production network data associated with the product (e.g., material) flows to the industrial (e.g., chemical) production network and / or the product (e.g., material) flows between industrial (e.g., chemical) processes (preferred sub-clusters) of the industrial (e.g., chemical) production network. - Transform the network-based representation into a product-based representation that maps the production network according to product or output material relationships, wherein the product or output material relationships are determined from the input-output relationships by mapping the resource usage of the outputs (such as output materials, preferably final products) of the production network used in an industrial process (such as chemicals). - Provide network-based and / or product-based representations of industrial (such as chemical) production networks.

[0010] On another front, an apparatus is disclosed for generating a product-based representation of an industrial production network (particularly a chemical production network), wherein the industrial production network (such as a chemical production network) includes multiple industrial (such as chemical) processes for producing one or more outputs (such as output materials) from one or more inputs (such as input materials), wherein these industrial (such as chemical) processes form sub-clusters of the industrial (such as chemical) production network, which, for example, includes multiple industrial (such as chemical) processes for producing one or more outputs (such as output materials) from one or more inputs (such as input materials), the method comprising: - A representation generator configured to generate a network-based representation that maps an industrial (e.g., chemical) production network according to one or more product (e.g., material) input-output relationships for each industrial (e.g., chemical) process, wherein the input-output relationships are based on collected production data associated with the industrial (e.g., chemical) processes and the product (e.g., material) flows from inputs (e.g., input materials) to outputs (e.g., output materials) for each industrial (e.g., chemical) process, and collected production network data associated with the product (e.g., material) flows to the industrial (e.g., chemical) production network and / or the product (e.g., material) flows between industrial (e.g., chemical) processes (preferably sub-clusters) of the industrial (e.g., chemical) production network. - A representation transformer configured to transform a network-based representation into a product-based representation that maps a production network according to product or output material relationships, wherein the product or output material relationships are determined from input-output relationships by mapping resource usage for outputs (such as output materials, preferably final products) of a production network used in a production industry (such as chemicals). - Provide an interface configured to provide a network-based representation and / or product-based representation of an industrial (such as chemical) production network.

[0011] On the other hand, a method for monitoring resource use (such as material flow and / or environmental impact) in industrial production networks (especially chemical production networks) is disclosed, the method comprising the following steps: - Provide network-based and / or product-based representations of industrial (such as chemical) production networks according to any of the methods disclosed herein; - Optionally, resource usage data related to industrial (such as chemical) production networks can be provided. - Monitoring data is generated by mapping resource use data based on network-based representations to one or more industrial (such as chemical) processes and / or by mapping resource use data based on product-based representations to one or more inputs (such as output materials, preferably final products). - Provide monitoring data for monitoring resource usage in industrial (such as chemical) production networks.

[0012] In one aspect, an apparatus for monitoring resource use (such as material flow and / or environmental impact) in industrial production networks (particularly chemical production networks) is disclosed, the apparatus comprising: - A data acquisition interface configured to provide a network-based and / or product-based representation of an industrial (such as chemical) production network, as generated by any of the methods disclosed herein, and optionally configured to provide resource usage data related to the industrial (such as chemical) production network. - A monitoring unit configured to generate monitoring data by mapping resource usage data based on a network-based representation to one or more industrial (such as chemical) processes and / or mapping resource usage data based on a product-based representation to one or more inputs (such as output materials, preferably final products). - A data provider configured to provide monitoring data for monitoring resource usage in industrial (such as chemical) production networks.

[0013] On the other hand, the use of network-based representations and / or product-based representations generated by any of the methods disclosed herein for monitoring resource usage in industrial (such as chemical) production networks is disclosed.

[0014] Implementation Plan Industrial production networks can be large-scale manufacturing sites that produce thousands of products. These products can include discrete items such as batteries, tires, food, and packaging. They can also include chemical products. Specifically, chemical production networks are large-scale production facilities that manufacture over a thousand chemical products through chemical conversion. To mitigate the environmental impact of operating such networks, industrial production networks, and especially chemical production networks, undergo dynamic changes. This particularly concerns the input materials and chemical processes used in such networks. Because chemical production networks are integrated chemical production networks with interconnected production chains and encompass multiple types of production processes for producing multiple output materials from multiple input materials, monitoring resource use (such as material flows and / or environmental impacts) associated with the impact of input materials or chemical processes on the environmental performance of the chemical products produced by the chemical production network is challenging.

[0015] By generating network-based representations based on production data and production network data, industrial production networks (such as chemical production networks) can be reliably monitored regarding their resource use (such as material flow and / or environmental impact). By transforming the network-based representations into product-based representations, industrial production networks (such as chemical production networks) can be reliably monitored regarding resource use for each output material, product, intermediate product, and / or final product. Specifically, the final product-based representation allows monitoring within a final product-based logic. This enables monitoring of resource use through chemical processes and input materials used to produce output materials or final products. Therefore, not only network-based monitoring but also product-based monitoring is possible, providing complete transparency for each output material or final product. This is particularly relevant for monitoring the environmental impact of industrial production networks (such as chemical production networks) and the final products produced.

[0016] In the following sections, embodiments of this disclosure will be outlined by way of examples. It should be understood that this disclosure is not limited to the embodiments and / or examples described.

[0017] Industrial production networks (such as chemical production networks) can include various types of production processes for producing different outputs from inputs (such as producing output materials from input materials). Industrial production networks (such as chemical production networks) can include production networks that produce multiple outputs from inputs (such as output materials in multiple production chains). Industrial production networks (such as chemical production networks) can include connected, interconnected, and / or disconnected production chains or chemical processes. Industrial production networks (such as chemical production networks) can produce multiple intermediates from inputs (such as input materials) and multiple final products from the intermediates. Outputs (such as output materials) can be intermediates used as inputs (such as input materials) in different industrial (such as chemical) processes, and / or final products produced via multiple industrial (such as chemical) processes or at least partially interconnected industrial (such as chemical) processes. Multiple industrial or chemical processes can be connected or interconnected to produce the outputs or output materials (e.g., final products) of the industrial (such as chemical) production network. Multiple processes connected or interconnected to produce outputs (such as output materials (e.g., final products)) can form production chains, value chains, and / or production paths.

[0018] As one possible implementation, the following description may relate to a chemical production network that produces any output material from input materials through a chemical process. However, this is considered merely an example and should not be regarded as a limitation. This disclosure is equally applicable to any industrial production network that produces any output or product from inputs through industrial processes.

[0019] A chemical production network may include one or more inlet points where input materials are supplied to the network. Input materials may enter the network at the inlet points. A chemical production network may include one or more outlet points where output materials are supplied from the network. The final product may be the output material leaving the network at the outlet point. The system boundary of the chemical production network may be defined by the inlet and outlet points. The system boundary of the chemical production network may be defined by the input materials supplied to the network, the chemical processes that transform the input materials into output materials, and the final product supplied by the network and produced via chemical processes (e.g., connecting or interconnecting chemical processes).

[0020] A chemical production network may include multiple chemical processes for producing one or more output materials from one or more input materials. Chemical processes may transform one or more input materials into one or more intermediate materials. Chemical processes may transform one or more intermediate materials into one or more final products. Chemical processes may transform one or more input materials into one or more output materials. Chemical processes may chemically, physically, mechanically, and / or thermally transform one or more input materials into one or more output materials. Chemical processes may be associated with multiple-input multiple-output relationships, which relate to the input materials supplied to the chemical processes and the output materials produced by the chemical processes. One or more chemical processes may form sub-clusters or plants within the chemical production network. For example, multiple chemical processes may form a sub-cluster or plant for producing one or more output materials from one or more input materials supplied to that sub-cluster or plant.

[0021] A chemical production network may include one or more sub-clusters. A sub-cluster may include one or more chemical processes. A sub-cluster may include one or more chemical plants. A sub-cluster may include multiple connected and / or interconnected chemical processes and / or chemical plants. A sub-cluster may produce one or more output materials based on, for example, one or more input materials provided to the sub-cluster. Multiple sub-clusters may be connected and / or interconnected.

[0022] Production data can be associated with chemical processes and the material flow from input materials to output materials for each chemical process. Production data may include one or more multi-input multi-output relationships associated with chemical processes within a chemical production network. These relationships can be related to the input materials supplied to the chemical processes and the output materials produced by them. Production data may include the quantity of input materials and the quantity of output materials for each chemical process and each material. Production data may include measurement data provided by the chemical production network for each chemical process. Production data may include time-series measurement data for the quantity of input materials and the quantity of output materials for each chemical process and each material.

[0023] Production network data can be associated with material flows to and / or between chemical processes (preferably sub-clusters) within a chemical production network. Production network data may include one or more input material relationships related to the origin classification of input materials. Production network data may include one or more origin classifications for each input material and / or a corresponding share for each origin classification. Production network data may include one or more origin classifications for each chemical process and / or sub-cluster, and one or more origin classifications for each input material and / or a corresponding share for each origin classification. The share for each origin classification may be related to the quantity of input material associated with that origin classification. The quantity of input material can quantify the amount of input material supplied to the chemical production network, chemical processes, and / or sub-clusters. The quantity of input material may be related to mass, volume, or a similar measure suitable for quantifying the quantity of input material. Production network data may include the origin classification of input materials and production network ratios or consumption mixes representing the quantity of input material for each origin classification.

[0024] This representation can be a digital representation or digital twin of a chemical production network. A network-based representation of a chemical production network can map the chemical production network to one or more material input-output relationships for each chemical process based on production data and production network data. To generate a network-based representation, production data and production network data can be combined. The network-based representation can include input-output relationships for each chemical process, as can be determined from the production data and production network data. Input-output relationships can specify the input materials for each chemical process, the share of input materials for each chemical process, the origin classification of each input material, the share of input materials for each origin classification, the output materials for each chemical process, the share of output materials for each chemical process, and / or the type of output materials for each chemical process. Shares can refer to quantities or quantity ratios. A product-based representation can include a representation based on output materials (e.g., intermediate or final products). A product can refer to output materials, such as any intermediate or final product.

[0025] Resource use can involve resources used by an industrial (such as chemical) production network to produce outputs (such as output materials). Resource use can involve materials (such as input materials) or environmental impacts (such as emissions or utilities). Resource use can involve environmental contributions such as air emissions, water emissions, water consumption, waste, land use, and greenhouse gas emissions. Resource use can involve indirect contributions such as transferable assets, such as non-fungible tokens representing human capital skill sets and / or monetary value. Resource use can involve security contributions. Resource use data can be provided to monitor resource use. Resource use data can involve resource contributions associated with chemical processes and / or materials in a chemical production network. Resource use data can involve or include material contributions (such as the quantity of materials, e.g., the quantity of input materials) or emission contributions associated with chemical processes and / or materials in a chemical production network.

[0026] A chemical production network may include a material flow with circulation, or materials that can be recycled. Circulation may include a material flow in which output material is re-fed into at least one prior chemical process or any chemical process connected to at least one prior chemical process. A prior or preceding chemical process may refer to any chemical process that produces output material that is directly or indirectly used as input material for the production of any subsequent chemical process. Circulation may be associated with recycling output material from a first chemical process as input material to a second chemical process. The second chemical process may be any prior or preceding chemical process. Material recycling may be associated with a chemical process in which at least one of the output materials is recycled as input material to the chemical process. Material recycling may be associated with a chemical process in which at least one of the output materials is recycled as input material to the chemical process. Material recycling may extend through one or more chemical processes in the chemical production network. Material recycling may be associated with a chain of multiple chemical processes, wherein at least one of the output materials from at least one (e.g., the last) chemical process in the chain of multiple chemical processes is recycled as input material to any prior chemical process (e.g., the first chemical process) in the chain of multiple chemical processes.

[0027] Network-based representations can represent the material flow of chemical processes based on chemical production networks. These representations can follow network logic based on the material flow connections within the chemical production network. Network-based representations can reflect the material flow of a chemical production network through chemical processes that use and / or produce materials (such as input and / or output materials).

[0028] Product-based representations can provide product relationships, as determined by the input-output relationships of a network-based representation, to map resource usage for producing products in a chemical production network. Product-based representations can include representations based on output materials (e.g., intermediate or final products) or representations based on those output materials (e.g., intermediate or final products). Products can include output materials, such as any intermediate or final product. Output material-based representations can provide output material relationships, as determined by the input-output relationships of a network-based representation, to map resource usage for producing output materials in a chemical production network. An example of an output material can be an intermediate or final product. Final product-based representations can provide final product relationships, as determined by the input-output relationships of a network-based representation, to map resource usage for producing final products in a chemical production network. To generate product-based representations, network-based representations can be generated and transformed. Product- or output material (preferably final product)-based representations can include product or output material (preferably final product) relationships for each product or each output material (preferably final product) in the chemical production network. Product or output material (preferably final product) relationships can be associated with the production chain of each product or each output material (preferably final product). Product or output material (preferably final product) relationships may be related to, or include, the quantity, quantity share, and / or quantity ratio of each input material, intermediate material, output material, and / or chemical process used to produce the product or output material (preferably final product). Chemical processes and associated material flows may be linked via a production chain of the product or output material (preferably final product). Product or output material (preferably final product) relationships may be related to, or include, the quantity, quantity share, and / or quantity ratio of each input material and / or intermediate material associated with a unit quantity of output material (e.g., final product) (e.g., per 1 kg of output material or final product).

[0029] Network-based representations can provide network-based attribution matrices. Product-based representations can provide product-based attribution matrices, or output material-based representations can provide output material-based attribution matrices.

[0030] The representation based on output materials (preferably final products) can represent the material flow based on the output materials (preferably final products) produced by chemical processes within a chemical production network. This representation can follow product logic based on the materials and chemical processes used to produce the output materials (preferably final products). The representation based on output materials (preferably final products) can reflect the material flow of the chemical production network through the contributions of the connected chemical processes and associated materials used to produce the output materials (preferably final products).

[0031] In one implementation, a network-based representation can be generated that maps a chemical production network to one or more material input-output relationships for each chemical process based on production data and production network data. The network-based representation can be transformed into an output material (preferably final product)-based representation by determining output material (preferably final product) relationships based on the input-output relationships for mapping or mapping resource usage for producing output materials (preferably final products) of the chemical production network. An output material or product-based representation of the chemical production network can be provided.

[0032] In another embodiment, generating a network-based and / or production-based representation includes: removing and / or parsing one or more material recyclings within or for each chemical process, wherein at least one output material from the output materials of the chemical process is recycled as input material to the chemical process; and / or removing and / or parsing one or more material recyclings associated with a chain of multiple chemical processes, wherein at least one output material from at least one chemical process in the chain of multiple chemical processes is recycled as input material to any previous chemical process in the chain of multiple chemical processes. To generate a network-based and / or production-based representation, one or more material recyclings within a chemical process can be parsed and / or removed, wherein at least one output material from the output materials of the chemical process is recycled as input material to the chemical process. To generate a network-based and / or production-based representation, one or more material recyclings associated with a chain of multiple chemical processes can be parsed and / or removed, wherein at least one output material from at least one (e.g., the last) chemical process in the chain of multiple chemical processes is recycled as input material to any previous chemical process in the chain of multiple chemical processes (e.g., the first chemical process). In other words, network-based and / or product-based representations can represent material flows, where each chemical process or each chain of a chemical process is resolved and / or removed from the loop or recycling.

[0033] Production data or network-based representations generated from merged production data and production network data can represent material flows based on a chemical production network including one or more material cycles or recycles. Material recycling within a chemical process can be parsed and / or removed from the production data or network-based representations generated from merged production data and production network data, wherein at least one output material from the chemical process's output materials is recycled back to the chemical process as an input material. In other words, the network-based representation can represent material flows where cycles or recycles for each chemical process are parsed and / or removed. Recycles and / or loops associated with recycling within a chemical process, or in other words, recycling within a chemical process, can be parsed and / or removed from the production data or network-based representations. Loops can be identified based on chemical process identifiers associated with the same input and output materials of the chemical process. Such relationships can be identified based on material type (e.g., input, output, sub, side, etc.) according to chemical process identifiers that indicate the same materials on the input and output sides of the chemical process. To parse and / or remove the cycle of each chemical process from production data or chemical process formulations, the quantity associated with the corresponding material can be transformed into a net quantity associated with a material type having a larger quantity. In other words, a network-based representation can represent a flow of materials comprising at least one chain across multiple chemical processes, either a cycle or a recycle.

[0034] Removal and / or resolution of one or more material recyclings associated with a chain of multiple chemical processes may include transforming a network-based and / or production-based representation into a graph data structure. The network-based and / or production-based representation may be transformed to remove and / or resolve one or more material recyclings associated with a chain of multiple chemical processes, wherein at least one output material from at least one (e.g., the last) chemical process in the chain of multiple chemical processes is recycled as input material to any previous chemical process (e.g., the first chemical process) in the chain of multiple chemical processes. At least a portion of the network-based and / or production-based representation may be transformed into a graph data structure associated with chemical processes as vertices and material flows as edges. The graph data structure may include a directed graph representation that includes the direction of material flow, such as flowing towards input material of a chemical process or out of output material of a chemical process. The graph data structure may be used at least in part to transform a network-based representation into a production-based representation. Graph representations can be transformed into combinations of vertices and edges forming at least one cycle or material recycling associated with a chain of multiple chemical processes, wherein at least one output material from at least one (e.g., the last) chemical process in the chain of multiple chemical processes is recycled as input material to any preceding chemical process (e.g., the first chemical process) in the chain of multiple chemical processes. Specifically, a portion of the graph representation associated with material recycling associated with a chain of multiple chemical processes can be transformed into a graph data structure, wherein at least one output material from at least one (e.g., the last) chemical process in the chain of multiple chemical processes is recycled as input material to any preceding chemical process (e.g., the first chemical process) in the chain of multiple chemical processes. The transformed and / or directed graph representation can be topologically ordered. Ordered graph representations can be used to generate product-based representations of chemical production networks. Recycling can be eliminated by graph transformations that aggregate nodes and edges associated with recycling in one or more nodes of the graph data structure, by using graph data structures at least for those portions of the network-based representation associated with material recycling across chemical processes.

[0035] In another embodiment, production data is collected for each chemical process and / or production network data is collected for one or more chemical processes forming a sub-cluster of a chemical production network. Production data may be associated with a chemical process or a chemical production network. Production network data may be associated with a sub-cluster of a chemical production network. Production data may include the input-output relationships of a chemical process. Production data may be associated with the quantity of input materials and the quantity of output materials for each chemical process. Production data may be associated with the quantity of input materials used by a chemical process. Production data may specify a chemical process identifier associated with the chemical process. Production data may be associated with the quantity of output materials used by a chemical process. Production data may be associated with or include the quantity of input materials and the quantity of output materials for each chemical process identifier. Production data may be associated with or include the output material type for each output material of a chemical process. Output material type may be associated with a primary output material, a side output material, or waste. Output material type may specify the type of output material produced by a chemical process that generates multiple output materials (e.g., from multiple input materials). Production network data can be correlated with the quantity of input materials supplied between chemical production networks and / or sub-clusters. Production network data may include network ratios or consumption mixes specifying the share of each input material origin. By providing production data for each chemical process and production network data for each sub-cluster, origin categories and a share of inhibition for each origin category can be further assigned to the input materials of the chemical processes. In this way, the representation of the chemical production network can distinguish between the input materials supplied to the chemical production network and the input materials supplied between chemical processes or sub-clusters within the chemical production network. This distinction provides greater flexibility in monitoring resource use because internal and external resource use can be monitored separately.

[0036] In another embodiment, production data includes polymerization production measurement data for each chemical process. Production measurement data can be aggregated over time. Production data may include quantity measurements for, for example, the quantity of input materials supplied to the chemical process and / or the quantity of output materials produced by the chemical process. Quantities measured over time may be aggregated over one or more time intervals, depending on the chemical process, sub-cluster, plant, and / or production chain. Such aggregation may include averaging over time or any other aggregation method suitable for aggregation over time. By providing production data or chemical process formulations from measured data, monitoring of resource use can be further enhanced because monitoring can be adapted to appropriate time intervals. For example, in the case of stable production with a stable average material quantity, aggregation over time can be extended to, for example, 1 year, 2 years, or 3 years. Furthermore, for example, in the case of dynamic production with fluctuating production quantities, material quantities can be updated more regularly. This allows the updating of measurement data and the corresponding aggregation to be adapted to the chemical process, sub-cluster, plant, and / or production chain.

[0037] In another implementation, production data includes multiple-input multiple-output (MIMO) relationships for each chemical process. MIMO relationships can be associated with the input materials supplied to the chemical process and the output materials produced by the chemical process. The MIMO relationship for each chemical process can be related to or include the quantity of input materials supplied to the chemical process and the quantity of output materials produced by the chemical process. By using an allocation rule, the MIMO relationship for each chemical process can be transformed into a multiple-input single-output relationship, which separates output materials by mapping the required quantity of input materials to the corresponding output materials. By mapping to multiple-input single-output relationships, branching or looping in the chemical process formulation can be eliminated, thereby enabling and simplifying the representation of the chemical production network. This allows for the reliable construction of production chains for each output material or final product. This allows for more reliable monitoring of resource usage for each output material or final product.

[0038] In another embodiment, input-output relationships are determined based on production data and production network data combining input materials for each chemical process and / or each sub-cluster comprising one or more chemical processes. In another embodiment, production data and production network data are merged by providing production network ratios and chemical process formulations and by collecting production network ratios and chemical process formulations according to material flows within the chemical production network. In yet another embodiment, the production network ratio represents the consumption mix of input materials supplied to the chemical production network and / or from one or more chemical processes to one or more subsequent chemical processes, wherein the chemical process formulation represents input materials, output materials, and the interrelationships between input and output materials.

[0039] Merging production data and production network data, including chemical process formulations, may involve adding network ratios or consumption mixes to the chemical process formulations. Specifically, the origin classification and corresponding share of each input material specified by the chemical process formulation can be added. In this way, the representation of the chemical production network can be expanded to distinguish between external and internal input materials. Therefore, monitoring of the chemical production network can be enhanced to identify internal and external activities.

[0040] In another implementation, a network-based representation is generated based on an input-output model that associates resource use of each material (e.g., input or output material) with one or more resource contributions from chemical processes and / or materials. The network-based representation can be generated based on production data and production network data. It can be generated by providing the network ratio and / or material quantity for each material (e.g., input or output material). This allows for the identification of input factors representing different resource contributions from chemical processes and / or materials. The network-based representation can be generated and / or updated by further providing resource use data that can be attributed to or associated with resource contributions from chemical processes and / or materials. Resource contributions from chemical processes and / or materials can be provided by resource use data. Attribution can be provided by production data and / or production network data, particularly the network ratio and / or material quantity for each input material. An indexed or structured matrix data structure can be generated based on production data, production network data, and / or resource contribution data. An index or structured matrix data structure can be generated for each material based on the material flow logic. Within this material flow logic, resource contributions for chemical processes and / or material quantities can be collected for each material based on the input-output model. The index or structured matrix data structure may include a network-based attribution matrix or a network-based attribution matrix.

[0041] In another embodiment, at least a portion of the network-based representation is transformed into a graph data structure associated with chemical processes as vertices and material flows as edges. The graph data structure may include a directed graph representation or a graph representation that includes the direction of material flow, such as flowing towards input material of a chemical process or out of an output material of a chemical process. The graph data structure may be used at least partially to transform the network-based representation into a product-based representation. In another embodiment, the graph representation is transformed into a combination of vertices and edges forming at least one cycle. Specifically, portions of the network-based representation associated with the recycling of material from one chemical process to another or from one chemical process to a previous chemical process may be transformed into a graph data structure. Recycling may extend through one or more chemical processes in a chemical production network. The transformed and / or directed graph representation may be topologically ordered. Ordered graph representations may be used to generate product-based representations of chemical production networks. By using a graph data structure at least for those portions of the network-based representation associated with the recycling of material across chemical processes, recycling can be eliminated by a graph transformation that aggregates nodes and edges associated with recycling in one or more nodes of the graph data structure. The results of such transformations can be added to indexed or structured matrix data structures. Indexed or structured matrix data structures, or network-based attribution matrices, can be transformed into product- or output-material-based attribution matrices. Therefore, the transformation from network-based representations provided by indexed or structured matrix data structures to representations based on output materials (e.g., final products) can be performed more efficiently, requiring less computation time and resources.

[0042] In another embodiment, the network-based representation is transformed from network flow logic to material usage logic, wherein the network flow logic is associated with the material flow of each chemical process in the chemical production network, and the material usage logic is associated with the material flow of each final product of the chemical production network. In another embodiment, the product-based representation of the chemical production network is adapted to monitor the resource usage of the chemical production network for each final product. The network-based representation of the chemical production network can be adapted to monitor the resource usage of the chemical production network for each final chemical process. To extend the network-based and / or output material-based (e.g., final product) representations for monitoring resource usage, resource contribution data including resource contributions attributable to chemical processes and / or materials can be provided. Attached Figure Description

[0043] The description provided in the accompanying drawings is for illustrative purposes and should not be considered limiting. The embodiments and examples are illustrative and are intended to further illustrate the concepts set forth herein. The drawings include schematic illustrations and should not be considered limiting. Other embodiments and examples falling within the concepts set forth herein are possible and may not be explicitly described herein.

[0044] Figures 1a to 1c Examples of chemical processes with multiple inputs and multiple outputs are illustrated.

[0045] Figure 2 A simplified schematic diagram illustrating several chemical processes in a chemical production network is shown.

[0046] Figure 3 A simplified schematic diagram of a sub-cluster of a chemical production network that includes multiple chemical processes is shown.

[0047] Figure 4 A simplified schematic diagram illustrating multiple sub-clusters forming a chemical production network is shown.

[0048] Figure 5 An example flowchart illustrates a method for generating a digital representation of a chemical production network and / or updating a digital representation for monitoring a chemical production network.

[0049] Figure 6 An example chemical process formulation is illustrated, along with the allocation rules that can be applied to the example chemical process formulation.

[0050] Figure 7 Examples of chemical process formulations provided by production data and example transformations for a single output formulation are illustrated.

[0051] Figure 8 An example of production network data, including origin classification and production network ratio, is shown.

[0052] Figure 9 An example of a network-based representation of a chemical production network is shown.

[0053] Figure 10 An example of a network-based representation of a chemical production network in a graph data structure is shown.

[0054] Figure 11 An example of a network-based graph representation of a chemical production network, such as one that can be displayed on a user interface, is shown.

[0055] Figure 12 An example of a model for generating network-based representations is shown.

[0056] Figure 13 An example excerpt illustrates a network-based representation, such as that generated from a formulation of a non-branching or non-cyclic chemical process.

[0057] Figure 14 Another example excerpt illustrates a network-based representation, such as that generated from a formulation of a non-branching or non-cyclic chemical process.

[0058] Figure 15 Examples of network-based representations or substructures in graph data structures are shown.

[0059] Figure 16 Another excerpt or substructure of the network-based representation in the transformed graph data structure is illustrated.

[0060] Figure 17 Another example of a model for generating network-based representations is shown.

[0061] Figure 18 Another example excerpt illustrates a network-based representation that includes emissions contributions.

[0062] Figure 19 Example user interfaces generated based on web-based and / or product-based representations are shown.

[0063] Figure 20 An example flowchart illustrating the emission contribution of a chemical production network (e.g., each output material, such as each final product of the chemical production network) is shown.

[0064] Figure 21 Illustrative examples of the emission contribution of each chemical process are shown.

[0065] Figure 22 Illustrative examples of the emission contribution of each final product are shown.

[0066] Figure 23 A schematic example of emissions contributions in the value chain is provided.

[0067] Figures 24 to 26 This illustrates a schematic example of monitoring the emissions contribution of a chemical production network in its value chain based on input materials (such as raw materials supplied to the chemical production network), process emissions, and / or production volume. Detailed Implementation

[0068] As one possible implementation, the following description may relate to a chemical production network that produces any output material from input materials through a chemical process. However, this is considered merely an example and should not be regarded as a limitation. This disclosure is equally applicable to any industrial production network that produces any output or product from inputs through industrial processes.

[0069] Specifically, chemical production networks involve multi-input, multi-output chemical processes. This makes chemical production networks complex not only in the physical world but also in their representation within digital systems that require digital twins to monitor such networks. One example for monitoring could be monitoring resource use, such as emissions or environmental impacts of chemical products produced by the chemical production network.

[0070] Monitoring chemical production networks of this complexity and scale presents the following challenges: 1. It is necessary to collect highly dispersed monitoring data stored in relation to different levels of the chemical production network (such as chemical processes, plants, or sub-clusters) to form a digital twin.

[0071] 2. The digital representation of such networks needs to take into account the multi-input, multi-output nature of chemical processes.

[0072] 3. The computational resources required to generate or operate on digital twins are high, resulting in higher emissions due to the computational resources required.

[0073] 4. Reliable monitoring requires mapping monitoring data to digital twins, especially mapping web-based monitoring data to product-based logic, or mapping emissions data to digital twins.

[0074] Figures 1a to 1c An example of a chemical process with multiple inputs and multiple outputs is illustrated as a non-limiting example of an industrial production network.

[0075] Chemical process 100 may include different process steps for producing one or more output materials from one or more input materials. Chemical process 100 may include at least one process step associated with at least one chemical reaction. Chemical process 100 may produce multiple output materials from multiple input materials. Chemical processes or process steps include, for example, oxidation, reduction, hydrogenation, dehydrogenation, hydrolysis, hydration, dehydration, halogenation, nitration, sulfonation, amination, alkylation, dealkylation, esterification, polymerization, polycondensation, catalysis, fermentation, mixing, separation, purification, etc. Processes or process steps may be performed sequentially in time and / or space to chemically, physically, mechanically, and / or thermally transform input materials into output materials.

[0076] Figure 1a Input materials 102 and 104 are illustrated as feedstocks into chemical process 100. Input materials 102 and 104 are chemically processed into output materials 106 and 108. Output materials 106 and 108 may include a primary product and at least one byproduct. In chemical reactions, the yield of an output material is typically less than 100% due to side reactions and purification losses. Therefore, chemical processes can produce multiple output materials. The primary product may represent the product of interest, and the byproduct may represent additional output products that are unavoidably obtained through the chemical process. Byproducts may be intermediates that can be used as reagents in another chemical process. The chemical process, including the feedstock of input materials and the production quantities of output materials, can be monitored by a sensor 110 that provides production monitoring data.

[0077] Figure 1bExamples of input materials 102, 103, and 104 fed into chemical process 100 are shown. For example, in... Figure 1a As described in the context, input materials 102, 103, and 104 are chemically processed into output materials 106 and 108. In addition to output materials 106 and 108, a waste stream 112 may also be produced through the chemical process. The waste stream may include any output materials that cannot be used as reagents in another chemical process.

[0078] Figure 1c Examples of input materials 102 and 104 fed into chemical process 100 are shown. For example, in... Figure 1a and Figure 1b As described in the context, input materials 102 and 104 are chemically processed into output materials 106 and 108. In addition to output materials 106 and 108, the refeed stream of input material 114 can be produced and reused through chemical process 100.

[0079] Figure 2 Simplified schematic diagrams of several chemical processes 204, 214, 216, and 232 in a chemical production network are shown.

[0080] Figure 2 The interconnected nature of a chemical production network is illustrated. Multiple chemical processes 204, 214, 216, and 232 are interconnected via their input-output material relationships. For example, output materials 206 and 208 of chemical process 204 can be input materials of chemical processes 214 and 216. Chemical process 214 can produce output materials 218 and 222 and waste stream 220 from input materials 210 and 206. Output material 218 can leave the chemical production network as a final product. Input material 210 can be fed into chemical process 214 from outside the chemical production network. Input material 206 can be fed into chemical process 214 from chemical process 204 within the chemical production network. Similarly, chemical process 216 can produce output materials 224-230 from input materials 208 and 212. Output material 228 can leave the chemical production network as a final product. Output material 230 can be recycled back into chemical process 204 and fed into chemical process 204 as input material 202. Chemical process 232 can produce output materials 234 and 236 from input materials 222, 224, and 226. Output materials 234 and 236 can leave the chemical production network as final products. Thus, the chemical production network can use interconnected or related chemical processes to produce output products or final products leaving the chemical production network. Such interconnection or association may include at least one intermediate of one chemical process being used as input material for one or more downstream chemical processes in the process that produces that at least one intermediate.

[0081] Figure 3A simplified schematic diagram of a sub-cluster 300 of a chemical production network comprising multiple chemical processes 312, 310, and 318 is shown.

[0082] A chemical production network may include multiple plants that perform chemical processes 312, 310, and 318 and form sub-clusters 300 of the chemical production network. Sub-clusters 300 may be defined by cluster boundaries 301. Sub-cluster boundaries 301 may represent input materials entering and output materials leaving sub-clusters 300. Input materials 302 and 304 may be fed into chemical process 310. Input materials 306 and 308 may be fed into chemical process 312. Output materials 320 and 324 may be provided as the final products of sub-clusters 300 and leave sub-clusters 300. Output materials 314 and 316 of chemical processes 318 and 312 may be provided as input materials to chemical process 310. Output materials 322 and 324 may be provided as the final products of sub-clusters 300 and leave sub-clusters 300.

[0083] Figure 4 A simplified schematic diagram illustrating multiple sub-clusters 410, 412, and 422 forming a chemical production network 400 is shown.

[0084] The chemical production network 400 may include multiple sub-clusters 410, 412, and 422. Input materials 402, 404, 406, and 408 may be fed into sub-clusters 410 and 412. The chemical production network may be defined by a system boundary 401. The system boundary 401 may represent the input materials entering the chemical production network 400 and the output materials leaving the chemical production network 400. Output material 416 from sub-cluster 416 and output material 418 from sub-cluster 412 may be fed as input materials into sub-cluster 422. In addition, input material 414 may enter the chemical production network 400 and be fed into sub-cluster 422. Output materials 424, 426, and 428 from sub-cluster 422 may leave the chemical production network as final products.

[0085] As shown in Figure 1 to Figure 4 As illustrated, a chemical production network 400 may include multiple chemical processes 100, which may be arranged in sub-clusters 410, 412, 422. The chemical processes 100 or sub-clusters 410, 412, 422 may be connected to form a network 400 having multiple production chains interconnected via their material flows. The chemical production network 400 may form part of a discrete product supply chain, wherein discrete products are produced from one or more chemical outputs, chemical end products, or chemical output materials provided by the chemical production network 400.

[0086] Chemical production network 400 may include different entities, such as chemical process 100, chemical plant, sub-cluster 300, or combinations thereof. Chemical production network 400 may include multiple chemical plants, each comprising multiple chemical processes. Chemical plants may be operated by operators associated with the output materials produced by the chemical plants. Sub-clusters of the chemical production network may include one or more (e.g., multiple) chemical plants. Sub-clusters may be operated by operating entities associated with the input and output materials of sub-cluster 300.

[0087] Figure 5 An example flowchart illustrates a method for generating a digital representation of a chemical production network 400 and / or updating a digital representation for monitoring the chemical production network 400.

[0088] To generate network-based materials and / or output materials (e.g., a final product-based representation of a chemical production network), different datasets associated with different entities within the chemical production network can be collected and processed. The different entities of the chemical production network 400 may include those formed as shown in Figures 1 to 400. Figure 4 The illustrated chemical production network 400 includes chemical processes 100, chemical plants, and / or sub-clusters 300.

[0089] The collection of datasets associated with different entities in the chemical production network may include collecting production data related to chemical process 100 and the material flow from input materials to output materials for each chemical process 100. Production data may be collected for each chemical process in the chemical production network 400. Production data may be associated with production data measured for each chemical process 100. Production data may include time-series data measured during or at the time of production. Production data may include time-series data associated with production data measured according to the production recipe or chemical process recipe of each chemical process 100. The production recipe may include the measured number of inputs for each input material and / or the measured number of outputs for each output material of the chemical process 100. The measured production recipe may be aggregated (e.g., averaged) over time (e.g., daily, weekly, monthly, annual, or multi-day, multi-week, multi-month, multi-year, e.g., 1 year, 2 years, or 3 years). The measured production recipe may be aggregated over time for each input material and / or each output material of the chemical process 100. Aggregated production data may be provided for each chemical process.

[0090] The collected or aggregated production data may be correlated with the production quantity (such as volume or amount) of the input and / or output materials of each chemical process 100. The aggregated production data may include multi-input multi-output relationships of one or more chemical processes 100. In some embodiments, time-series aggregation of the production data is performed prior to generating a digital twin of the chemical production network.

[0091] Production data may include chemical process formulations or production formulations associated with the input and output materials of each chemical process 100. Figure 6 An example chemical process formulation is illustrated below. A chemical process formulation or production formulation may include a process identifier (CHEMICAL PROC ID) associated with different chemical processes, an input material identifier (IM ID) associated with different input materials, an output identifier (OM ID) associated with different output materials, a material type (TYPE) associated with the input materials and / or output materials, a quantity (QTY) (such as amount or volume) associated with the input materials and / or output materials, a ratio (RATIO) (not shown) associated with the relative quantities of the input materials and / or output materials, or a combination thereof. Production data may include one or more (preferably multiple) structured datasets for the chemical process formulation or production formulation.

[0092] Because chemical processes 100 typically follow multiple-input multiple-output (MIMO) relationships, production data provides a representation of complex MIMO networks with multiple dependencies among the various chemical processes 100. Such dependencies may include recycling within a chemical process, recycling between chemical processes, dependencies on input and output materials across multiple chemical processes, and / or splitting or bifurcation of output-to-input materials for multiple chemical processes. When merging production data based on the complex MIMO settings of chemical processes 100, the representation of the chemical production network may be difficult to further process and derive insights into different process settings.

[0093] To simplify further processing of production data, cycles associated with recycling within chemical process 100 can be removed from the production data; in other words, recycling within chemical process 100 can be removed. Such cycles can be identified if a chemical process identifier (CHEMICAL PROC ID) is associated with the same input and output materials, shown as OM ID and IM ID in the example. Such relationships can also be identified if the material type (TYPE) includes the same material IM ID, OM ID, output, and input. IM can represent an input material. OM can represent an output material. To remove cycles from a chemical process formulation, the quantities associated with the corresponding material IM ID, OM ID can be transformed into a net quantity associated with the material ID having the larger quantity (QTY). Additional consistency checks can be performed on the chemical process formulation. For example, if a material ID is associated with two material type (TYPE), the associated quantities for such a material ID can be added or subtracted and assigned to one material type. Furthermore, for example, if a chemical process formulation is inconsistent due to the absence of at least one material type (TYPE) input or output, or due to the inclusion of negative quantities (QTY) or ratios (RATIO), the chemical process formulation can be ignored and removed from the production data.

[0094] To further simplify the processing of production data, a multi-input multi-output relationship can be transformed into a multi-input single-output relationship using an allocation rule. This allocation rule separates output materials by mapping the required quantity of input materials to the corresponding output materials. An allocation rule can be determined for each chemical process 100 associated with a multi-input multi-output relationship, such as including multiple output material identifiers (OM IDs) of different types, such as MAIN for the main output material, BY for by-products, SIDE for side products, or CO for co-products. Chemical processes associated with multiple output relationships can be identified in the production data by identifying chemical processes 100 associated with multiple output materials. A chemical process 100 with multiple output materials can be identified by detecting chemical process identifiers associated with at least one main output material and one or more side output materials. Side output materials can be chemical by-products, which can be marketable or waste. Figure 6 An example chemical process formulation is illustrated, along with the allocation rules that can be applied to it. The side output material can be specified, for example, by the material type TYPE, such as... Figure 6 As shown.

[0095] In other words, to identify chemical processes associated with multiple-input multiple-output relationships, production data can be filtered by chemical process identifiers (CHEMICAL PROC IDs) that are associated with multiple material identifiers (e.g., input or output materials). Material identifiers can be associated with different types, representing them as primary output, side output, waste, or input. If a chemical process ID (CHEMICAL PROC ID) is associated with more than one material identifier and more than one output type, the chemical process ID can be marked as multiple-output and can be further processed.

[0096] For each chemical process labeled with a CHEMICAL PROC ID, one or more allocation rules can be applied. Allocation rules specify how to allocate the input materials associated with the CHEMICAL PROC ID for each output material. Allocation rules can be provided in a decision tree manner to select the appropriate allocation for the chemical process. Allocation rules can include process- or material-specific allocation rules, anomaly allocation rules, volume allocation rules, mass allocation rules, emission allocation rules, stoichiometric allocation rules, or combinations thereof. Process- or material-specific allocations can depend on specific output materials, specific input materials, and / or specific chemical processes. Process- or material-specific allocation rules can be derived from measurement data associated with specific output materials, specific input materials, and / or specific chemical processes. Scientifically acceptable allocation rules can be provided for specific output materials, specific input materials, and / or specific chemical processes. Anomaly allocation rules can include allocation rules regarding byproducts such as waste or residues. Volume allocation rules, mass allocation rules, or stoichiometric allocation rules can depend on the chemical process, especially the chemical reactions involved. Emission allocation rules can depend on emission characteristics such as carbon emissions, carbon reuse, carbon capture, waste, energy, or combinations thereof. The decision tree used for allocation rules can include the chemical process ID associated with material-specific allocation rules, anomaly allocation rules, volume allocation rules, mass allocation rules, emission allocation rules, or stoichiometric allocation rules. Allocation rules can be selected based on multiple outputs tagged with the chemical process ID.

[0097] When applying allocation rules, chemical process formulations can be segmented for each output material OM ID. Input material IM IDs associated with chemical process IDs can be assigned to each output material OM ID according to the allocation rules. In this way, a multiple-input multiple-output relationship can be transformed into a multiple-input single-output relationship. Therefore, the transformed production data can include a transformed representation of the chemical production network, where the transformed chemical processes adhere to a multiple-input single-output relationship. Such a transformed representation or production data allows for simpler and more consistent processing and further processing of the production data.

[0098] Figure 7 Examples of chemical process formulations provided by production data and example transformations for a single output formulation are illustrated. Figure 7 An example of an allocation rule is provided, which can be applied to... Figure 6 The chemical process formulation is used to further process the multi-input single-output relationship of each chemical process based on the inputs of the following chemical processes. Figure 7 The structure of the interconnect formulation, set according to the physical process, is schematically shown.

[0099] Figure 7The upper part illustrates a scenario where an output material associated with a first chemical process is partially used as an input material for at least one subsequent second chemical process. For example, a material identifier associated with an output material identifier in the first chemical process and a corresponding material identifier associated with an input material identifier in the second chemical process can be identified. This allows the use of the output material from the first chemical process in one or more second chemical processes to be detected in production data, simplifying further processing. For example, a material identifier associated with an output material identifier associated with the first chemical process and a corresponding material identifier associated with an input material identifier associated with the second chemical process can be identified. The number of output material identifiers associated with the first chemical process and the number of corresponding material identifiers associated with the input material identifier associated with at least one second chemical process can be identified. If only a portion of a certain number of output material identifiers associated with the first chemical process is used in the second chemical process, the output material identifiers of the chemical process formulation of the first chemical process can be split according to their further use. The chemical process formulation associated with the first chemical process can be split to attribute the amount of the portion of the output material allocated as input material to the second chemical process. Figure 7 The lower part illustrates such a split of the output material of the first process according to its use in one or more subsequent chemical processes. This split can be allocated according to the quantity (such as mass or volume) used in one or more subsequent chemical processes. Therefore, this split transforms a multi-input single-output relationship into two multi-input single-output relationships for each subsequent chemical process. Thus, this split generates at least two formulations based on the subsequent material flows to one or more chemical processes and / or the final product.

[0100] Back Figure 5The collection of datasets associated with different entities within a chemical production network may include collecting production network data related to material flows into and / or between sub-clusters of the chemical production network. Production network data may be collected for each sub-cluster of the chemical production network. Production network data may be generated by collecting material entry data associated with different materials (such as raw materials) entering the chemical production network. Production network data may include inter-sub-cluster data associated with materials transferred between at least two sub-clusters. Material entry data and / or inter-sub-cluster data may include time-series data, respectively, associated with material flows into or between sub-clusters of the chemical production network. Material entry data and / or inter-sub-cluster data may be time-related measurements, respectively, associated with material flows into or between sub-clusters of the chemical production network. Material entry data and inter-sub-cluster data may be aggregated (e.g., averaged) over time (e.g., daily, weekly, monthly, yearly, or multi-day, multi-week, multi-month, multi-year, e.g., 1 year, 2 years, or 3 years). Material entry data may include source ID, sub-cluster ID, chemical process ID, material ID, and / or the quantity per sub-cluster. Data between sub-clusters may include origin sub-cluster ID, destination sub-cluster ID, chemical process ID, material ID, and / or the number of each sub-cluster.

[0101] In addition, sub-cluster consumption data associated with the material consumption of each sub-cluster can be collected. Sub-cluster consumption data may include the sub-cluster ID, chemical process ID, material ID, and / or the total quantity for each sub-cluster. Based on material entry data, inter-sub-cluster data, and / or sub-cluster consumption, the input material flow for each sub-cluster can be determined. The input material flow can be associated with the input material flow to the sub-cluster. The input material flow may include the material flow entering the chemical production network at the sub-cluster and / or the material flow from one sub-cluster of the chemical production network to another. In other words, by determining the origin classification (such as self-production, sub-cluster production, or external production) for each sub-cluster based on material entry data, inter-sub-cluster data, and / or sub-cluster consumption data for each material identifier ID and / or determining the relative share of each origin classification based on the sub-cluster consumption data, the material entry data, inter-sub-cluster data, and / or sub-cluster consumption data, the material entry data, inter-sub-cluster data, and / or sub-cluster consumption data can be merged into production network data. The generated production network data may include the material identifier IM ID, origin classification ORIGIN, sub-cluster identifier SC ID, chemical process identifier CP ID, and / or relative share RELATIVE SHARE. Figure 8 An example of production network data, including origin classification and production network ratio, is provided. The generated production network data can be used for further processing.

[0102] Figure 9 An example of a network-based representation of a chemical production network is shown.

[0103] Figure 9 An example of production data and production network data associated with a second chemical process CP ID2 in a first sub-cluster SC ID1 is illustrated. In this example, the second chemical process CP ID2 is provided with two different input materials, IMID1 and IMID2. The first input material IMID1 is provided within the first sub-cluster SC ID1, originating from the first chemical process CP ID1. The second input material IMID2 is provided from an external source to the chemical production network and specifically to the second chemical process CP ID2. Based on the production data for each chemical process and the production network data for each sub-cluster, the input material identifier for the second chemical process CP ID2 can be matched with the material identifier (e.g., output material identifier OM ID1) from the first chemical process CP ID1 from the production data and, for example, the second input material identifier IM ID2 from the production network data. In this way, the production data and production network data can be combined to form a network-based representation of the chemical production network.

[0104] For example, network-based representations generated from production data and production network data can be transformed into graph data structures. Graph data structures can include vertices (or nodes) and edges connecting the vertices. Vertices may be associated with chemical processes and / or subclusters. Edges may be associated with material flows. Vertices and / or edges may be associated with metadata specifying the properties of the vertices and / or edges. Edges may specify relationships between pairs of vertices and optionally specify orientations. Graph data structures can be directed graph structures that include the orientations of the edges.

[0105] Therefore, the network-based representation of a chemical production network can be transformed from an identifier-based data structure (ID-structured data) to a graph-based data structure (graph-structured data) based on material flows. The graph-based data structure can be associated with material flows to or from chemical processes or sub-clusters. It can also be associated with input and output material flows to and / or sub-clusters. Furthermore, the graph-based data structure can be a directed graph-based structure associated with material flows to or from chemical processes and / or sub-clusters. The graph-based data structure associated with each vertex and each edge can reassemble the physical setup of the chemical production network. The graph-based data structure associated with each vertex and each edge can be provided by production data and production network data.

[0106] Figure 10 An example of a network-based representation of a chemical production network in a graph data structure is shown. Figure 10 An example of a graph data structure based on material flow from a chemical production network, such as production data and production network data, is shown. The graph data structure may include vertices and edges. Figure 10The example data structure associated with each vertex and each edge is illustrated. A vertex may be associated with a chemical process. An edge may be associated with an input or output material flow to or from a chemical process. Other graph-based data structures are possible. For example, a vertex may be associated with a sub-cluster that includes chemical processes associated with a sub-cluster. An edge may be associated with an input or output material flow to or from a sub-cluster. By using graph-based data structures, the level of detail can be dynamically adjusted by combining vertices and edges associated with chemical processes in a sub-cluster to sub-cluster-based vertices and edges. By using graph-based data structures, the level of detail can be dynamically adjusted by extending the vertices and edges associated with a sub-cluster to multiple vertices and edges associated with chemical processes in a sub-cluster. Such graph-based data structures can be used to visualize chemical production networks through vertices and edges associated with metadata or the selection of metadata.

[0107] Figure 11 An example of a network-based graph representation of a chemical production network, such as one that can be displayed on a user interface, is shown. Figure 11 An example is illustrated by monitoring material flows in a chemical production network, such as those provided by production data and production network data. In this case, material flows can be related to the quantity of input materials supplied to the chemical production network, sub-clusters, and / or chemical processes. Material flows can also be associated with sub-clusters and / or chemical processes that combine with their corresponding input or output material flows. For example, in Figure 11 In the diagram, nodes can represent sub-clusters. Triples represent material flows between sub-clusters. Two-tuples represent material flows from external suppliers to sub-clusters. Arrows indicate the quantity of corresponding material flows between and / or from external suppliers to sub-clusters. The visualization illustrates how a network-based representation of a chemical production network allows for the monitoring of both internal and external material flows within the network.

[0108] To monitor material flow in a chemical production network, production network data can be collected, for example, in real time or over a period of time, from the entry points of the chemical production network and / or from the entry points of sub-clusters. Quantities, such as mass or volume, can be measured as input materials enter the chemical production network and / or sub-clusters. Such measurements can be provided for each input material identifier for each sub-cluster and / or for each input material identifier provided to the chemical production network to generate production network data. Production network data can be generated by classifying the quantities measured for each input material identifier, each sub-cluster, and / or each raw material. The data structure merging production data and production network data, or the network-based representation of the chemical production network, can be updated based on the input materials provided to the chemical production network or each sub-cluster. The data structure merging production data and production network data, or the network-based representation of the chemical production network, can be updated as input materials are provided to sub-clusters or the chemical production network. The data structure merging production data and production network data, or the network-based representation of the chemical production network, can be updated, for example, in real time or over a period of time, for each sub-cluster, such as for materials provided internally from different sub-clusters to the sub-clusters or externally to the chemical production network.

[0109] To monitor material flow in a chemical production network in more detail, production data can be collected from the chemical processes, for example, in real time or over a period of time. For example, the quantity of input materials processed for each chemical process can be measured, such as the quantity, mass, or volume of input materials processed for each chemical process. Such measurements can be provided for each input material identifier and each chemical process to update the production data for each chemical process. The data structure that combines production data and production network data, or the network-based representation of the chemical production network, can be updated based on the input materials provided for each sub-cluster and / or chemical process. The data structure that combines production data and production network data, or the network-based representation of the chemical production network, can be updated as input materials are provided to the sub-clusters and / or chemical processes. The data structure that combines production data and production network data, or the network-based representation of the chemical production network, can be updated, for example, in real time or over a period of time for each sub-cluster and / or chemical process. The data structure that combines production data and production network data, or the network-based representation of the chemical production network, can be updated for each sub-cluster and / or chemical process during production.

[0110] Monitoring of material flows in chemical production networks can also be adapted to monitor resource use, such as environmental impacts, within these networks. This can be done based on updated material flows as described above. Resource use data can include material flows (such as material quantities, e.g., input material quantities) or data related to those flows. Resource use data can be updated relative to chemical processes and / or input materials. Resource use data can be correlated with the environmental impacts of the chemical production network. Resource use data can include emissions data, such as external emissions data related to input materials, energy data related to chemical processes, or direct emissions data related to chemical processes, which can be measured to update resource use data. Further details regarding the adaptation or use of network-based representations of chemical production networks for monitoring resource use, such as material flows and / or environmental impacts, are described below.

[0111] Back Figure 5 This method can generate a network-based representation of a chemical production network that maps material input-output relationships to the network. Material input-output relationships can be based on production data associated with chemical processes and production network data associated with sub-clusters. Material input-output relationships can include the input-output relationships for each chemical process, including the origin of the input materials. Origin classification can specify the origin of the input materials provided to the sub-clusters. The input material origin or origin classification can be associated with input materials provided to the chemical production network (external), input materials provided within the sub-cluster (internal), or input materials provided to the sub-cluster by another sub-cluster of the chemical production network (inter-sub-cluster). Material input-output relationships can include a mapping from input materials to output materials, including the origin classification of the input materials and the relative share of each origin classification. Production data can include the input-output relationships for each chemical process. Production data can include the sub-cluster ID for each chemical process. Production network data can include the sub-cluster ID, the chemical processes for each sub-cluster, the input materials for each sub-cluster, the origin classification of the input materials, and / or the relative share of each origin classification. Material input-output relationships of a chemical production network can be determined by combining production data and production network data based on the input materials for each sub-cluster and each chemical process. In other words, production network data adds another dimension to production data by providing the origin classification of the corresponding input materials and the relative share of each origin classification. Therefore, production data is further enriched by adding the material origin or origin classification of the input materials and the relative share of each material origin or origin classification at the sub-cluster level.

[0112] The generated network-based representation can represent a chemical production network through at least one interrelationship between sub-clusters, chemical processes, input materials, input material origins, output materials, and / or input and output materials. Interrelationships can be provided through the quantity or ratio of each input material and / or each output material in each sub-cluster and / or each chemical process. The network-based representation can be transformed into a directed graph data structure comprising sub-clusters and / or chemical processes as vertices and material flows as edges. Edges can be guided based on the input material flows to or from sub-clusters and / or chemical processes. Vertices and / or edges can be associated with metadata representing the sub-clusters and / or chemical processes of each vertex and the input material flows to or from each edge. The data structure merging production data and production network data, or the network-based representation of the chemical production network, can be updated for each sub-cluster and / or chemical process during production, such as, for example, in... Figure 11 As described in the context.

[0113] like Figure 5 As illustrated, a network-based representation can be transformed into a product- or output material-based (e.g., final product-based) representation that maps the production network according to output material relationships. Output material relationships can be associated with final product relationships. Output material relationships can be associated with resource usage required to produce a specific output material (e.g., final product). Resource usage can include input material usage or process usage. Input material usage can be associated with the quantity of input materials supplied to chemical processes and / or sub-clusters. Process usage can be associated with utilities, such as energy or steam, or emissions associated with utilities (e.g., greenhouse emissions from the current stage of a chemical process). Output material (e.g., final product) relationships can be determined based on input-output relationships that provide resource usage (e.g., associated with input materials and / or chemical processes) to produce the output materials (e.g., final products) of the chemical production network. The network-based representation can be transformed from network flow logic to material usage logic. Network flow logic can be associated with the material flow from input materials to output materials for each chemical process or material flow according to the physical setup of the chemical production network. The material usage logic can be associated with the output material (e.g., the final product) produced from the input material of each chemical process involved in the production of the output material (e.g., the final product) by the chemical production network.

[0114] In other words, network-based representations can adhere to network logic by providing the input material flow for each chemical process and / or each sub-cluster. Simply put, network logic can adhere to the quantity of output materials (e.g., the final product) produced for a given quantity of input materials involved in the production of the final product. Output material-based (e.g., final product) representations can adhere to output material (e.g., final product) logic by providing the total production quantity (e.g., the quantity of input materials) for each output material (e.g., the final product). Simply put, output material or final product logic can adhere to the quantity of input materials required to produce a given quantity of output material or final product. Output material or final product-based representations are advantageous because output material or final product logic makes the resource usage contribution of each output material or final product transparent, rather than the resource usage contribution of each input material in the chemical production network. Therefore, output material or final product-based representations provide a combined input factor for each output material or final product, rather than a network-based factor for each input.

[0115] This makes resource use associated with input materials and / or chemical processes transparent and monitorable, thereby improving the ability to monitor resource use (especially material use and / or environmental impact) for each output material (e.g., final product). A product- or output material-based representation of a chemical production network can be adapted to map the environmental contributions of the chemical processes (including corresponding input and intermediate materials) involved in the production of the output material or final product to the environmental properties associated with the output material or final product. For monitoring environmental impact, this representation can be adapted to allocate the environmental properties involved in the production of the output material (e.g., final product) to the total environmental properties of the output material (e.g., final product).

[0116] Transforming network-based representations to product- or output material-based representations (e.g., final products) is extremely time-consuming and processing-intensive for complex chemical networks because it requires matrix inversion. For example, based on an input-output model, the equation v = (EA) * p can be rearranged to p = (EA). -1 *v. In the model, p can be correlated with the total production vector related to the final product, E is the identity matrix, v can be correlated with the demand vector related to the final product, and A can be correlated with the attribution matrix that includes input-output factors or relationships. Based on the input-output model, resource usage in terms of input materials for the production of the final product in a chemical production network can be determined, for example.

[0117] Figure 12 An example of an input-output model for generating network-based representations is shown.

[0118] Input-output models can be transformed to monitor the environmental impact of chemical production networks. Figure 12 An example of an input-output model illustrating emission contributions associated with a chemical production network is provided for monitoring resource use related to emissions. Environmental contributions can be related to carbon emissions reflected in greenhouse gas emissions or carbon equivalents (Co2 equivalents). Three ranges are defined according to the Greenhouse Gas Agreement standards or the European Commission's Product Environmental Footprint (PEF 2021): Range 1 can be related to Co2 equivalent emissions from chemical production within the system boundary of the chemical production network. For example, Range 1 emissions can include emissions from chemical processes, incineration, and / or waste treatment at the plant or sub-cluster level of the chemical production network. Range 2 CO2 equivalent emissions can be related to the generation of purchased energy, such as electricity and / or steam used in power plants and / or chemical processes within the chemical production network. Range 3 CO2 equivalent emissions can be related to input materials or other resources supplied to the chemical production network.

[0119] Carbon footprint can be calculated based on: international standards (such as ISO 14064-1:2019, ISO 14064-2:2019, ISO 14064-3:2019, ISO 14067:2019, ISO 14040:2006, ISO 14044:2006, ISO 14040:2006 / AMD 1:2020, ISO 14044:2006 / AMD 2:2020 for life cycle assessment, or ISO 14067:2018 for product carbon footprint (PCF); or sectoral standards, such as Together for Sustainability's "PCF Guideline for the chemical industry" or the Catena-X PCF rulebook; or according to the "Pathfinder Framework: Guidance for the Accounting and Exchange of Product Life Cycle" driven by WBCSD and published by Partnership for Carbon Transparency. "Emissions". The basic equation for this type of calculation is, for example, "Emissions". - For input material kg, Co2 equivalent = Activity × Emission Factor × Global Warming Potential, where "Activity Data" is a quantitative measure of the level of activity leading to GHG emissions, such as the kg of input material used, and "Emission Factor" is the factor that converts the activity data into GHG emissions, or - For chemical processes, kg Co2 equivalent = direct emissions × global warming potential, where the global warming potential is provided by a database configured to store and provide global warming factors.

[0120] Activity factors may be related to materials (e.g., input materials), transportation, and / or energy associated with a chemical production network. Direct emission factors may be determined at least in part based on monitoring or production data associated with the chemical production network. Carbon removal or avoidance through the use of biocarbon, land use, carbon capture and storage, carbon capture and utilization, or any activity related to the sequestration or absorption of GHG emissions may be considered a negative CO2 equivalent.

[0121] Because environmental contribution, as a measure of environmental impact, depends on multiple factors, emission data can be collected from different parts of the chemical production network. Emission data may include multiple datasets associated with different emission contributions, linked to emissions in ranges 1, 2, and 3. Emission data can be collected from a distributed monitoring system within the chemical production network. Emission data may be correlated with emissions associated with the production of output materials by the chemical production network. Emission data may be correlated with emissions related to chemical processes, input materials fed into the chemical production network, and / or energy used for production.

[0122] Input emission data can be collected from databases associated with input material providers (e.g., Scope 3). Input emission data can be related to input materials used by the chemical production network to produce output materials. Input emission data can be related to the type of input material, the quantity of input material (such as mass, volume, or amount of each type), the time period for the quantity of input material (such as polymerization periods, e.g., hours, weeks, days, months, or years), the location associated with the use of the input material and / or the location associated with the manufacture of the input material, and the technical specifications (such as concentration) of each type of input material. Furthermore, input emission data can be related to non-production-related inputs provided to operate the chemical production network (such as the use of computing resources). Input emission data can be related to emission factors associated with the type of input material. Input emission data may include the product carbon footprint (or the Co2 equivalent of the input material type) associated with input materials entering the chemical production network and / or being used in chemical processes. Input emission data may include the total carbon emissions (or the supplier's Co2 equivalent) associated with input materials entering the chemical production network and / or being used in chemical processes.

[0123] Direct emissions data can be collected from plants and / or chemical processes within a chemical production network. This data can be correlated with carbon or greenhouse gas emissions generated by the operation of the chemical production network. Direct emissions data can also be correlated with chemical processes and the carbon or greenhouse gas emissions generated through the operation of those processes (primary process emissions).

[0124] Transportation emissions data can be collected from sub-clusters and / or plants (e.g., scope 1 or 3) of a chemical production network. Transportation emissions data can be derived from production data and / or production network data associated with material flows to the chemical production network (e.g., scope 1 or 3). Transportation emissions data can be derived from merged production data and production network data. For example, material flows between sub-clusters or to the chemical production network can be used in conjunction with the location of the sub-clusters or the location of suppliers to determine transportation emissions.

[0125] Output emission data can be collected from chemical processes, plants, and / or sub-clusters. Output emission data may include any output materials produced by chemical processes, plants, and / or sub-clusters that leave the chemical production network and are disposed of or treated. For example, waste or wastewater discharge data may be collected from databases associated with chemical processes, plants, and / or sub-clusters (e.g., Scope 1). For example, waste or wastewater discharge data may be associated with the chemical production network and may include measurements or data provided related to waste or wastewater produced by the chemical production network (e.g., Scope 1).

[0126] Energy emission data can be collected from chemical processes, plants, and / or sub-clusters. Energy emission data can be correlated with any energy consumption of brown or green energy, such as from wind farms. For example, energy data can be collected from databases associated with input energy providers (e.g., Scope 2). Energy emission data can also be correlated with any energy consumption of energy generated within or as part of a chemical production network. For example, energy data can be collected from databases associated with energy generation in chemical production networks used for the production of materials (e.g., Scope 1).

[0127] Emissions data can be collected from different chemical processes, plants, and / or sub-clusters within a chemical production network. Emissions datasets can be collected from different chemical processes, plants, and / or sub-clusters within a chemical production network. Emissions datasets can be collected at different levels within the chemical production network. Direct emissions data can be collected for each chemical process, plant, and / or sub-cluster. Transportation emissions data can be collected for each chemical process, plant, and / or sub-cluster. Input emissions data can be collected for each chemical process, plant, and / or sub-cluster. Output emissions data can be collected for each chemical process, plant, and / or sub-cluster. Energy data can be collected for each chemical process, plant, and / or sub-cluster.

[0128] Emissions data collected, for example, at different levels of a chemical production network, can be mapped to a network-based representation of the chemical production network. Such mapping may include mapping emissions data to chemical processes, input materials, plants, and / or sub-clusters.

[0129] In one example, the product carbon footprint of input materials supplied to a chemical production network can be provided via a database associated with material suppliers. The product carbon footprint of input materials can be assigned to the input materials supplied to the chemical production network. The product carbon footprint can be assigned based on the quantity of input materials provided to the chemical production network.

[0130] In another example, direct emissions associated with a chemical process can be provided for each sub-cluster and / or plant. Direct emissions can be mapped to chemical processes. For mapping, allocation rules can be used. Direct emissions can be mapped to sub-clusters and / or plants based on a share for each chemical process. Shares can be determined based on the amount of energy or utility used by the chemical process and / or plant.

[0131] In another example, transport emissions associated with transport within a chemical production network, such as transport between or within sub-clusters, can be provided. Transport emissions can be determined based on the location of sub-clusters, chemical processes, and / or plants, as provided by or derived from production network data. Transport emissions can be determined individually based on the input / output materials of the transport. Transport emissions can be mapped to either the input or output materials of the transport.

[0132] In another example, energy emissions associated with energy supplied to a chemical production network can be provided, such as energy supplied to or used by sub-clusters, plants, and / or chemical processes. Energy emissions can be determined based on the energy supplied to sub-clusters, chemical processes, and / or plants. Energy emissions can be determined based on the origin of the energy. Energy emissions can be mapped to sub-clusters, plants, and / or chemical processes. Energy emissions can be allocated to or attributed to sub-clusters, plants, and / or chemical processes based on usage share, production share, and / or production cost share.

[0133] Emissions data can be mapped to input materials, output materials, chemical processes, and / or transportation. This allows for the further enrichment of production and production network data using emissions data. For example, input materials entering a chemical production network can be associated with emissions data related to such input materials. Specifically, input material identifiers for input material types can be linked to emissions data for the corresponding input material type. Furthermore, chemical processes operated by the chemical production network can be associated with emissions data related to such chemical processes. Specifically, chemical process identifiers for chemical process types can be linked to emissions data for corresponding direct emissions. Additionally, chemical process identifiers or sub-cluster identifiers for chemical processes or chemical process types, or sub-cluster identifiers for sub-cluster types, can be linked to emissions data for the corresponding energy use. Furthermore, the transportation of input / output materials within a chemical production network can be associated with emissions data related to such transportation. Specifically, input / output material identifiers for input / output materials transported from one location to another within the chemical production network can be linked to emissions data for the corresponding transportation.

[0134] As listed in WO2022073935A1, emission data can be attributed to each chemical process or the input materials of each chemical process, the contents of which are incorporated herein by reference.

[0135] Based on the mapping of emission data, network-based representations of chemical production networks can be adapted to monitor emissions from or contributions to emissions from chemical production networks. To interpret the transformations used for monitoring, such as... Figure 12 The environmental impact model of the chemical production network shown can consider three scenarios: 1) If i represents any output material produced, then aij is an input factor with respect to the inputs required to produce the output material, pj is related to the carbon footprint of the corresponding input material (e.g., range 1 or 3), and vi is related to the process emissions of the chemical process step, which includes direct emissions (e.g., range 1) and energy emissions (e.g., range 2).

[0136] 2) If i represents any input material used, then aij is the relative share of input material consumption, pj is the carbon footprint of the input material produced (e.g., range 1) or externally supplied input material (e.g., range 3), and vi=0.

[0137] 3) If i represents any externally provided input material, then pi = vi, where vi is the carbon footprint of the externally provided input material.

[0138] Therefore, as Figure 12Equation (1) provided can be associated with the environmental contribution of each material (such as input materials produced by a sub-cluster, input materials produced by different sub-clusters, input materials provided to the chemical production network, or output materials produced by the chemical production network). Attribution factor A can be associated with the emission contribution generated by the use of input materials. Emission vector v can be associated with direct emissions from the process of producing output materials or emissions from external input materials.

[0139] Based on the collected emission data (including, for example, input emission data representing the emission contribution of each externally supplied input material, direct emission data representing the direct emissions of each chemical process or sub-cluster, energy emission data representing the emission contribution related to energy use provided externally or generated internally by each chemical process or sub-cluster, and output emission data representing the output emission contribution unrelated to materials used further, and a network-based representation of the chemical production network), different emission contributions can be correlated according to Equation 1 to provide a network-based attribution matrix or a product or output material-based attribution matrix, as shown in Equation 2.

[0140] In other words, a network-based representation can include chemical processes, input materials provided externally to each chemical process, input materials provided internally to each chemical process, and the corresponding quantities of input materials. Similarly, energy and transportation contributions can be considered. The product carbon footprint of the produced output materials can be determined by the product carbon footprint of the input materials and emissions associated with one or more chemical processes. The product carbon footprint of the input materials can be determined by the quantity of input materials used for each type of input material and the product carbon footprint of each quantity of input materials for each type of input material. The product carbon footprint of the input materials used can be determined by the share of input materials supplied to the chemical production network and / or the share of input materials supplied from one chemical process, plant, or sub-cluster of the chemical production network to another subsequent chemical process, plant, or sub-cluster of the chemical production network. The product carbon footprint of the input materials supplied to the chemical production network can be determined by the product carbon footprint of the input materials. Thus, the environmental impact of a chemical production network can be determined based on the network logic of input materials, chemical processes, and / or output materials. Therefore, such a network-based representation can provide product carbon footprints for output materials, input materials provided within the chemical production network, and / or input materials supplied to the chemical production network. However, network-based representations follow the logic of contributing to the product carbon footprint for each chemical process and input material. Network-based representations are not suitable for providing the product carbon footprint contribution by the amount of input materials and upstream production required to produce the output material present in the chemical production network.

[0141] For example, an emission vector *v* associated with emissions from input materials linked to a chemical process or entering a chemical production network can be mapped to a total emission vector *p* associated with emissions from any input or output material. Specifically, the latter provides transparency and the ability to monitor resource use, particularly the environmental impact of each final product. Therefore, it is necessary to invert the attribution factor matrix (IA). The inverted attribution factor matrix (IA) -1 For each entry, a factor is provided to be multiplied by the corresponding entry v. Since v includes chemical process emissions and externally purchased input material PCF, the inverted attribution matrix (IA) is... -1 Each factor provides the amount of externally purchased input materials or upstream processes required to produce 1 kg of the final product. In other embodiments, additional emission contributions may be reflected by Equations 1 or 3.

[0142] Figure 13 Examples of network-based representations, such as those generated from formulations and production network ratios of non-branching or non-circulating chemical processes, are illustrated in the excerpt. Figure 13 An example of a data structure for relating environmental contributions to material flow is shown.

[0143] For simplification and illustrative purposes, Figure 13 Only a few interconnections are illustrated between chemical processes CP1-CP6, materials AO (solid circles), and associated emission contributions E (dashed circles). For example, in Figure 12 As described in the context, it can be solved Figure 12 The matrix equations are used to provide the environmental contribution E associated with the input materials AI and chemical processes CP1-CP6 used to produce the output material EO. The output material EO can be produced by a chemical production network. The output material EO can be produced by one or more chemical processes CP1-CP6 and / or one or more input materials AI. In other words, the output material EO can be produced within the system boundary of the chemical production network. The output material EO can be either the intermediate material EI produced or the final product EO leaving the system boundary of the chemical production network. The chemical production network can be represented by chemical processes CP1-CP6 that transform input materials AI into output materials EO. For each chemical process CP1-CP6, the chemical process formulation can represent the input materials AI and the output material EO. Input materials AI can include input materials EI produced by the chemical production network and / or input materials AD provided to the chemical production network. In the latter case, input materials AD can enter the system boundary of the chemical production network. If the output material EO leaves or exits the system boundary of the chemical production network, the output material can include the final product EO. ​​The output material EO can include intermediate products EI, which can be used as input materials by another or linked chemical process CP1-CP6.

[0144] Chemical processes CP1-CP6 can be linked via their associated chemical process formulations and production network ratios I1-I7, or interconnection ratios, or consumption mixtures. Production network ratios I1-I7 can represent the origin of the corresponding input material AI and the quantity ratio I1-I7 of each origin in relation to the total amount of the corresponding input material AI supplied to the corresponding chemical processes CP1-CP6.

[0145] To generate a production path and / or value chain for the final product KO, the final product, denoted as K, can be selected as the starting point. As an example, the final product K is exemplified by the reference numeral K representing the outlet of the chemical production network 400. The production path and / or value chain is generated by linking the final product K to the input materials AC and EH. In other words, the production path and / or value chain is generated by cascading the input materials AC and EH of the formulation of the final product K with the output of another formulation according to the production network data I1-I3 and I5, I6, until reaching the input materials A, B, C entering the chemical production network. In this example of the invention, Figure 13 The illustrated production path from final product to intermediate (END TO RAW) and from intermediate to raw material (INTER TO RAW) may include, for example: Production paths can be generated based on a network-based representation of the chemical production network 400, which can be based on chemical formulations that are non-branching and non-recycling. Thus, a single-output digital production path can be provided via the network-based representation of the chemical production network. The formulation may include a list of input materials indicated by product identifiers and corresponding ratios for producing output materials through chemical processes. The formulation can map chemical processes and materials. Production network data may include a list indicating different sources of input materials and ratios of input materials from different sources, such as those supplied to the chemical processes. Production network data may include a list indicating different sources for each sub-cluster of the chemical production network.

[0146] A production path can be generated from the final product K to the input material AD, which enters the chemical production network in the opposite direction to the production direction (END TO INTER, INTER TO RAW). This can also be referred to as the downstream direction. The production path may include input materials AI and output materials IO provided by the chemical process formulations of each chemical process CP1-CP6, as well as interconnection ratios I1-I7 representing the consumption mixing or network ratio associated with the origin of the input materials.

[0147] Chemical processes CP1-CP6 and input material AO can be correlated with the environmental contribution E (dashed circle). Figure 13In the diagram, the numbers within the dashed circles indicate the environmental contribution E of each input material AO and / or chemical process CP1-CP6. In the example, the numbers indicate the raw material PCF E and / or chemical process emissions E.

[0148] More detailed examples are provided below to demonstrate the mapping of the environmental contributions of the input material AI and chemical processes CP1-CP6 to the environmental properties of the final product KO.

[0149] Figure 13 The network-based representation illustrated herein may be a network-based representation of a chemical production network provided together with environmental contributions as listed above. A network-based representation of a chemical production network may be provided from external sources (such as memory and / or storage devices) and / or from internal sources (such as another device or module for generating digital twins).

[0150] To determine the environmental properties of the final product K, a mathematical model can be used that incorporates environmental contributions E along the value chain and / or production path to generate the environmental properties E associated with the final product K. The value chain may include multiple formulations linked according to the material flow between chemical processes CP1-CP6. Formulations define how input materials (e.g., chemicals) are combined to produce output material EO or the final product K. The value chain may include a series of formulations that define how input materials AI are combined to produce output material EO or the final product K through their substantially cascaded connections. The value chain may also include production network data I1-I7, which define the sources of specific chemicals. Figure 7 As shown, by eliminating branching and / or recycling in a formulation, it can be assumed that a single formulation in the formulation chain can essentially produce a single-output material, such as a single chemical substance. Environmental contributions may include raw material emissions, process emissions, and / or transportation emissions.

[0151] Raw material AD can enter the value chain at the system boundary. Raw material AD can be associated with raw material PCF E. Chemical processes CP1-CP6 can convert multiple raw material ADs into multiple output materials EOs. Chemical processes CP1-CP6 can be associated with process emissions E, which can be caused by production steps in the value chain. Transportation emissions are likely caused primarily by the transportation of materials within the system boundary of the chemical production network and are required along the value chain. For simplicity, transportation emissions are not explicitly shown and can be considered as part of the input material contribution.

[0152] Network-based representations of chemical production networks can be used to distribute and / or map environmental contributions (E) along the value chain of the final product (e.g., K). Network-based representations of chemical production networks can be used to map emissions (E) from raw materials, processes, and / or transportation. Network-based representations of chemical production networks can be applied to monitor and / or determine the PCF (contribution to production) of the final product (e.g., K). In its simplest version, Figure 13 The illustrated production path can be used to accumulate the environmental contribution to the total PCF of product K. However, such contributions are added based on the network logic following the chemical processes and corresponding material flows. This representation makes monitoring the overall environmental properties of the final product difficult and requires more intensive analysis to determine the individual contributions specific to each input material.

[0153] To simplify the monitoring of the environmental properties of the final product, network-based representations can be transformed into final product-based representations. In the production process, input-output models can be used to determine the production quantity required to meet a given demand. Examples of input-output models typically have the following format: in x It is production. z It is consumption, and f External sales. Such models can be provided to map input material-output material relationships by determining the input factor matrix: in It is the material used to produce one unit j Required materials i The quantity-related input factors or attribution matrix, It is a material i Total production, and It is a material i The logic of the input-output model can be used to map resource contributions, such as material resource contributions or environmental contributions. Specifically, the input-output model logic can be used to determine the environmental properties of the final product and in this way can be used to monitor the environmental impact of the final product in terms of PCF values. For example, the retrieved environmental contributions (e.g., carbon emissions) can be interpreted as costs to be allocated and / or mapped according to the input-output model. To generate a network-based representation of the chemical production network, the matrix can be assembled according to Equation 2 of the input-output model. To determine the environmental properties of the final product, environmental contributions from the chemical processes and / or input materials used to produce the final product can be added according to the input-output model.

[0154] Figure 14 Another example excerpt illustrates a network-based representation, such as that generated from a formulation of a non-branching or non-cyclic chemical process. Figure 14A partial view of a network-based representation of a chemical production network based on an input-output model assembly including an input attribution matrix is ​​shown.

[0155] Network-based representations or network-based attribution matrices of chemical production networks can be based on Figures 1 to 12. Figure 4 or Figure 13 A complex process network. In matrix form, the rows and columns of a network-based representation can correspond to different materials present at different stages of the value chain and during the production of the final product within the process network. In other words, the columns and rows of a network-based representation can be associated with the inputs and outputs of chemical process formulations and / or production network data. A network-based representation can include an overall matrix summarizing production data and / or the production network using structured and / or indexed data structures.

[0156] For example, an externally received input material A, referred to by Ext_A, can be associated with input materials in a chemical production network and can be provided by production network data. Input materials can be associated with raw material environmental properties or a PCF value of 1. This value of 1 can be entered into the environmental property vector v at the row indicated by the origin (i.e., Ext_A). Externally purchased product A can be used as input material Input_A for the chemical process. It can be associated with the external origin classification. Additionally, the ratio of externally purchased input materials can be provided by production network data. Production network data can provide an example value of 1. A production network data value of 1 can mean that there are no other origins of input materials besides external materials. Since there is no share of internal input materials, the total is concentrated in a single tree. The interconnection ratio value can be entered at the corresponding column and row in the network-based matrix representation, i.e., at Ext_A, Input_A. Input material B, Ext_B, can be associated with the environmental contribution of the raw material. This can be represented by a PCF value of 0 or 5. The environmental contributions of raw materials A and B can be input into an environmental property vector column v, which indicates the environmental contribution of each input material for each chemical process.

[0157] Ext_A and Ext_B can be transported between two chemical processes, as indicated by production network data, and are used as inputs Input_A and Input_B in chemical process CP1 according to the multi-input single-output representation of non-cyclic polymerization. Input_A can contribute to the output material E (i.e., Output_E) at a ratio of 0 to 5, and Input_B can contribute to the output material at a ratio of 0 to 8. Output material E can be classified as OWN_PRODUCTION because it is generated by the chemical processes of the chemical production network. A process emission with a value of 1 can be associated with the chemical process, which can be input into the environmental property vector v, which indicates the environmental properties of the chemical process.

[0158] Three different scenarios can be distinguished regarding how process data (e.g., formulation data or production network data), input and output materials, intermediate or final products, and their potential emission contributions can be added to the network-based representation.

[0159] To add a recipe to matrix 1500, add the recipe's output products K, Ext_A, Ext_B, and / or the materials produced to that row. i For example, Output_E. The input for this particular recipe is formed from the input material from the previous stage, such as Input_A, which determines the column in which values ​​are to be entered. j Input emission data for materials A, B, C, and D (e.g., Input_A). or PCF The goal at this stage is unknown and needs to be determined.

[0160] For example, the input factors of a recipe can be obtained from the RATIO column of the corresponding recipe. The contribution of the environmental property vector v can be the current stage process emission contribution of chemical processes CP1-CP6 for a specific product (e.g., Output_E), which is recorded in the output row. i And is called Current stage emissions can be provided and mapped to the environmental properties of intermediate materials, output materials, and / or final products. In the example, current stage emissions can be provided via data from measurements such as those provided by measuring devices associated with a chemical process.

[0161] In other words, ratio This can show the contribution ratio of the provided input materials A, B, C, D, Input_A, Input_B to the output product Output_E of the formula. Since the formula may belong to a specific chemical process or production step CP1-CP6, the ratio... It could also be the ratio of chemical processes CP1-CP6. Because at least one chemical process CP1-CP6 can be performed during the processing phase, therefore... It may also affect the ratio of the processing stage.

[0162] When production network data is added to the combined matrix 1500, the second case applies: adding ratios to the digital twin 1500 and / or the combined recipe 1500. In this case, the index of matrix 1500... i And / or line i is input material A, B, C, D, 200, Input_A and / or input material for subsequent stages, especially input material of intermediate E forming the input of another processing stage. In this case, This is the relative share of the interconnection ratio, "Rel.Share" 1402. The emission characteristics to be determined (e.g., PCF). This refers to the PCF of the produced chemical Output_E or the externally purchased chemical Ext_A, Ext_B. To determine the value of the PCF... Therefore, it may not be added to matrix 1500. The emissions property of this interconnection activity can be zero, and the value to be added to the environmental property vector v for the transport ratio can be... .

[0163] In the third scenario, if externally purchased products A, B, C, D, 200, and Ext_A are to be added to matrix 1500, then the index of matrix 1500... i And / or the rows are purchased materials A, B, C, D, 200, Ext_A and / or externally purchased chemicals A, B, C, D, 200, Ext_A, and the equation simplifies to ,in Raw material PCF, i.e., only the environmental property vector v of total emissions properties obtains an entry at the corresponding row i and / or index. Figure 15 In the example, the value v=1 is added for Ext_A, and the values ​​0 and 5 are added for Ext_B.

[0164] Figure 15 The point indicator matrix in is Figure 14 The situation shown is only a part of the picture, and this dimension corresponds to the quantity of products and / or materials that appear during the production process, namely externally purchased products AD, intermediates EI that form the input of another stage, and / or the final product KO.

[0165] Typically, a matrix represents 1500 columns. jThis can be associated with the input material flow to the chemical process. This row can also be associated with the output material flow from the chemical process. In other words, the combined formulation 1500 is a representation of a chemical production network that includes all material flows connected to environmental contributions. Different indices can represent the same material as its own production within a sub-cluster or chemical production network, “OWN_PRODUCTION,” or as an external purchase of the chemical production network or sub-cluster, “EXTERNAL-PURCHASE.” In other words, the output of each chemical process can be the input of a sub-cluster reflected by production network data and / or the input of another chemical process reflected by chemical process formulation data. When all formulations and interconnection ratios are entered into the combined formulation matrix 1500 for each material used in the chemical process, especially for the production of one final product in the final product KO, rows or lines can be provided. Such lines or rows can be sub-matrices for each material. Therefore, each row of matrix 1500 can correspond to an input-output model; however, parameters and / or variables can be assigned according to the type of emission contribution to be assigned.

[0166] Combination Formulation 1500 provides a list that links each output product KO provided at the system boundary to an input material AD, which is received in a compressed form as a one-to-one relationship at the system boundary. In compressed form, it is assumed that intermediate stages are filtered out and may be invisible. In other words, for each input material AD, there is a line in Combination Formulation 1500 that shows the relationship between the input material AD and the output product KO, without substantially indicating intermediate EIs. The combined or compressed form can be achieved by transforming Combination Formulation 1500 and / or by accumulating columns and / or rows that can refer to intermediate processing stages (e.g., processing stages that are not substantially directly connected to the input material AD and / or product KO). Thus, Combination Formulation 1500 can combine emission contributions along the value chain.

[0167] Back Figure 12 To speed up the inversion process and reduce the computational resources required to invert the attribution matrix, methods such as those used in [the following text is incomplete and likely refers to a different context] can be employed. Figure 10 and Figure 11 The graph data structure is described in the context of [the relevant context]. Specifically, a directed graph data structure can be generated for at least a portion of the network-based representation associated with recycling across chemical processes. In this way, the network-based representation can be efficiently transformed into a representation based on the output material or product (e.g., the final product). The network-based representation can be based on, for example, [the relevant context]. Figures 12 to 13The attribution matrix is ​​described in the context of [the context]. A directed graph data structure can reflect the structure of a chemical production network. A chemical production network can include material flows with loops. A loop can include a material flow in which output material is re-fed into at least one prior chemical process or any chemical process connected to at least one prior chemical process. A prior or preceding chemical process can refer to any chemical process that produces output material that is directly or indirectly used as input material for the production of any subsequent chemical process. A loop can be associated with recycling the output material of a first chemical process as input material to a second chemical process. The second chemical process can be a prior chemical process. Figure 2 The diagram illustrates an example of recycling in a chemical production network for the output material 230 of chemical process 216, where the output material is recycled from a previous chemical process 204. In the graph data structure, this can be achieved through methods such as... Figure 15 The illustrated loops illustrate recirculation.

[0168] Transformable graph data structures can be used to combine cycles of a chemical production network. Such transformations of the graph data structure can be performed via graph instructions configured to transitionally reduce the vertices and edges forming the cycles. Figure 16 Examples Figure 15 The illustrated chemical production network is represented by a transformed graph data structure. Here, cycles accumulate within a single vertex. The cycles are reduced to reduced vertices that combine the cycles. The transformed directed graph data structure can be topologically ordered. Such ordering of the graph data structure can be performed by graph instructions configured to topologically order the vertices into a sequence, for example, such that for each edge, the starting vertex of the edge appears earlier in the sequence than the ending vertex of the edge.

[0169] Ordered graph data structures can be used to generate representations of chemical production networks based on output materials or products (e.g., final products). For example, as per the... Figure 13 and Figure 14 The cyclic portion of the network-based representation generated by the method described in the context can be transformed into a graph data structure, loops can be eliminated through graph transformations, and the result can be provided to the attribution matrix. The attribution matrix requiring inversion can be generated based on a topologically ordered graph data structure. Data associated with the vertices and edges of the graph data structure can be used to construct a matrix structure based on the ordered graph structure, including block upper triangular matrices with block matrices. Such matrix structures can be recursively inverted. Recursive inversion can be efficiently determined to speed up computation by inverting the diagonal block matrices and performing matrix multiplication on the off-diagonal block matrices. In other implementations, the attribution matrix can be provided in the graph data structure, and transformations to the final product representation can be performed based on the graph data structure.

[0170] By manipulating graph data structures and inverting attribution matrices derived from the transformed graph data structures, network-based representations can be mapped to product-based (e.g., final product) representations. A product-based (e.g., final product) representation of a chemical production network can be provided.

[0171] The transformed combination formulation or attribution matrix can be generated by matrix inversion. From the perspective of the final product, combination formulation 1500 provides substantially complete transparency by showing essentially every upstream production or purchase input factor. The transformed combination formulation or attribution matrix provides factors related to the quantity of upstream products to be produced and / or generated for the production of a specific quantity of the final product. In the example, the combination formulation may indicate the quantity, in kg, of a specific upstream product that needs to be produced or purchased to produce 1 kg of the final product.

[0172] A row of the transformed combined formula or attribution matrix ( I - A ) -1 A matrix row can represent a combination recipe for a product, specifically a transformed combination recipe. Each entry in the transformed combination recipe ( I - A ) -1 The corresponding values ​​to be applied to the environmental property vector v at the stage level and / or raw material level via multiplication can be defined. v The entries are factors used to obtain the environmental contribution vector at the final product level. Each row of the transformed combined formulation can be viewed as the combined formulation of the final product. In other words, the environmental property vector at the current stage level. v This can include current stage emissions and raw material PCF. Therefore, the inverse matrix ( I - A ) -1 Each entry may represent the amount of raw material production and / or upstream production required to produce 1 kg of the final product.

[0173] Even though the attribution matrix will become enormous for large value chains and / or production paths, computing and storing the transformed combined formulation matrix ( I - A ) -1 Therefore, the combined formulations may be useful in simplifying PCF monitoring by increasing transparency.

[0174] Transformed combination formula or attribution matrix ( I - A ) -1Even on high-performance computing infrastructure, calculations can take several hours. The time can increase exponentially with the value chain. Changes in emissions vi and / or raw material emissions vi at the current stage can be easily accounted for, as they do not affect the product-related emissions data pi used to determine the product. i The transformed input factor matrix. Since matrix inversion can be time-consuming for large value chains, the calculation of the transformed combination formulation matrix ( I - A ) -1 It can become complex and impractical. Large chemical companies may have more than ten thousand individual products, each with its own merged formulation. In such cases, calculating all the individual merged formulations can be time-consuming.

[0175] To speed up computation, inverting large matrices is typically avoided. A combinatorial formulation matrix can be generated for the production network of the chemical industry. I - A () can be a sparse matrix containing only view entries. This matrix structure can be used to speed up the pairing of ( I - A The basis for finding the inverse of ).

[0176] In the example, graph theory is used to reorder the matrix ( I - A In one example, graph theory can be used to reorder matrices used to calculate product-related environmental properties, such as PCF values. In another example, graph theory can be used to invert matrices with 1 to 1,000 rows; in yet another example, it can be used to invert matrices with 100 to 10,000 rows; and in yet another example, it can be used to invert matrices with 10,000 to 60,000 entries.

[0177] Used to reorder matrices using graph theory. I - A The method may include creating a graph representation of the value chain and / or production path. Strongly connected components (SCCs) can be identified, where each SCC is a subgraph with directed paths existing between each pair of nodes in each direction. These strongly connected components may correspond to cycles of recycling within the value chain. These cycles or recyclings can be distinguished from cycles or forks in the recipe.

[0178] The method may also include shrinking each identified SCC to a single composite node to generate an acyclic graph. The single composite node may essentially have incoming and outgoing edges, but prevents refeeding edges. By forming a single composite node, cycles may not be canceled and / or eliminated, but are simply algorithmically combined. It is also acceptable for the entire supply chain and / or the entire production path to have cycles.

[0179] This method can provide a computational topological sorting of the resulting graph. Topological sorting is the ranking of nodes or entries in the graph, for example, the ratio of process data. This ensures that all edges originate from nodes with smaller indices. Points to nodes with larger indices. It can be proven that topological sorting exists for every acyclic graph.

[0180] The result of the graph transformation can be written back to a matrix representation. This can be achieved through topological sorting of indices. i , j Sorting and / or splitting the matrix and aligning the columns corresponding to SCC in any adjacent order generates a block upper triangular matrix: Another stage of this method provides the recursive computation of the matrix inverse. Assume the submatrix has the following substructure. Can be checked A and D Is it reversible? If so... A and D If it is reversible, then... The reverse is A, B, and D can be used to illustrate the general structure of the pattern being inspected, and can correspond to... Subgroups of the matrix. Recursive application can lead to the effect of only the blocks of the matrix on the diagonal. The inverse needs to be calculated, and the rest of the inverse can be computed via simple matrix multiplication, which does not consume too much computational power.

[0181] Figure 17 Another example of a model representation of emissions contributions associated with chemical production networks is shown.

[0182] Transportation emissions may be related to materials transported within the boundaries of a chemical production network. Such emissions may be associated with Scope 1 or 3 emissions, which may be considered after emissions related to chemical processes and / or input materials supplied to the chemical production network. Figure 17 Equation 1 shows Figure 12 A possible extension of the illustrated model. In Figure 12 In the context listed, transportation emissions may be related to input materials supplied between sub-clusters and / or plants. Figure 12 The example transformation equation 1 provides the inverse of the illustrated attribution factor matrix. The inverse attribution factor matrix represents the amount of intermediate material required to produce 1 kilogram of the final product. For example... Figure 12 The input material aij, as listed herein, can be correlated with the consumption share of each input material. Therefore, the product provides the quantity of intermediate materials required to produce 1 kg of the final product. Can be used to make products i Emissions and / or required products per kilogram transported to the production site i The process is related. For example, Figure 13 Intermediate component E in the index. i and j This refers to the same material in different locations, for example, an intermediate. (It can be found in...) i This extension considers the possibility of transport emissions in the case of any input material. For example, for Figure 13 line i This allows for the extension of input products to transportation. Equation In all other cases, it remains essentially unchanged. In a compact form of the equation for considering transport emissions, 1 n1 It is length n A vector of length . T This includes transportation emissions. The matrix.

[0183] item Each product of multiplication This can be associated with the amount of any material (e.g., an intermediate) that needs to be transported from its source to an intermediate production step to produce 1 kg of the final product. The transformed combined formulation matrix ( I - A ) -1 Each row in the equation can represent a product, specifically a final chemical product. In this equation, the factor... This can represent the interconnection ratio. (Item) This represents the amount of intermediate output material required as input material in another downstream stage to produce 1 kg of final product. The final product may be produced outside of one or more stages in the downstream direction. The intermediates required in the actual stage to obtain 1 kg of final product... Quantity and interconnection ratio entries Multiplying these quantities generates the actual amount of input material transported from one of its sources to the downstream production facility.

[0184] Figure 18 Another example excerpt illustrating a numerical representation of emissions contributions is provided.

[0185] Figure 18 Corresponding to Figure 9Overview map. (and) Figure 9 In contrast, emission contributions can be further enriched using data structures such as those based on networks and / or output materials (e.g., final products). In such data structures, for example... Figures 12 to 17 The inverse attribution matrix described in the context provides emission contribution factors for the amount of externally purchased or upstream production required to produce 1 kg of the final product. Therefore, these emission contribution factors are applied to emission contributions associated with externally purchased input materials and / or with chemical processes, resulting in a cumulative emission contribution for each externally purchased input material and / or chemical process required to produce the final product. Emission contributions associated with chemical processes may include emission contributions based on the share of input materials used in the chemical process and / or emission contributions based on the share of direct and / or energy emissions associated with the chemical process. Different emission contributions may be labeled as range 1, 2, or 3 emissions. Figure 18 In the example, the output material with ID3 can have PCF ID3. PCFID3 can be composed of PCF ID1 and PCF ID2, based on the emission contribution of the input material used in the chemical process. PCF ID1 can include the emission contribution from chemical process ID1. Therefore, different emission contributions can be mapped according to the final product logic based on the input material ID2 provided to the chemical production network and the upstream production CP ID1 required to produce output material ID3. For upstream production CP ID1, the emission contribution can be mapped to the input material level of chemical process CP ID2 at the output material level of chemical process CP ID1 or equivalent. Therefore, the final product-based mapping makes it completely transparent how the product carbon footprint of output material ID3 is constituted in each chemical process prior to the final chemical process CP ID2 that produces output material ID3. In other words, via the inverse attribution matrix, the raw material input or production quantity of previous chemical production processes can be correlated with the raw material PCF or chemical process PCF of previous chemical processes. Therefore, the PCF contribution to the output material leaving the chemical production network can be determined based on the PCF contribution of each previous chemical process that produces the final product within the chemical production network.

[0186] By transforming the network-based representation into a final product-based representation as discussed above, the quantities of input materials and upstream production required to produce the output materials present in the chemical production network can be provided. In other words, the matrix equation p = (IA) can be solved. -1Instead of solving the matrix equations p = Ap + v or (IA) p = v, where p represents the PCF contribution from all input materials and v represents the PCF contribution from external input materials and the process contribution. Therefore, the input factor matrix A can be transformed from mapping the quantity of input materials or the input material share of each production material to the PCF contribution of each process or external input material to mapping the quantity of input materials and the upstream production that contributes to the total PCF of each production material. In other words, a network-based representation of a chemical production network following the network logic from output materials leaving chemical production via intermediate input materials to input materials can be transformed into a final product-based representation following the output material logic of the chemical processes required to produce output materials. Advantageously, the latter representation is easier to interpret and allows for more reliable monitoring. This can be seen in... Figures 12 to 16 The determination of the representation based on the final product is performed as described in the context.

[0187] Figure 19 Example user interfaces generated based on web-based and / or product-based representations are shown.

[0188] For example, network-based or product-based representations generated from production data and production network data can be transformed into graph data structures. Graph data structures can include vertices (or nodes) and edges connecting vertices. Vertices may be associated with chemical processes, subclusters, and / or materials. Edges may be associated with material flows. Vertices and / or edges may be associated with metadata specifying the properties of the vertices and / or edges. Vertices may specify the relationship between vertex pairs and orientations. Graph data structures can be directed graph structures. For example, in... Figure 10 , Figure 11 , Figure 15 , Figure 16 , Figure 18 Construct graph data structures as described in the context of relevant public information.

[0189] Figure 19 An example user interface generated based on this type of graph data structure is shown. The user interface illustrates the node of the final product with material IDn as the right node. The user interface illustrates three example nodes of the previous chemical processes used to produce input materials ID1, ID2, and ID3 as right nodes as left nodes. Arrows between nodes represent the material flow from the previous node with materials ID1, ID2, and ID3 to the subsequent node with material IDn. The weights of the arrows represent the PCF contribution of the input materials produced in the previous chemical processes to the final product. The user interface can be an interactive user interface where pop-ups appear upon user interaction (e.g., mouse hover). In this example, the top pop-up illustrates the details of the arrow pointing from material ID1 to the final product IDn.

[0190] Figure 20 An example flowchart is shown for monitoring resource contributions, such as the emission contribution of each network component of a chemical production network or each final product production path or chain of a chemical production network.

[0191] To monitor resource contributions (such as emission contributions), network-based and / or product-based representations of chemical production networks can be provided. This could be, for example, in... Figures 5 to 17 Generate network-based and / or product-based representations as described in the context.

[0192] For example, production data, production network data, and / or resource usage data can be updated in real time or over a period of time during or during production. For example, in... Figures 5 to 9 Collect and process production data, production network data, and / or resource usage data as described in the context. Resource contributions, such as emissions contributions, can be determined for at least one final product or at least one network component (such as a chemical process). Here, for example, in... Figure 5 , Figures 12 to 17 The contribution is determined as described in the context.

[0193] Emissions contributions can be provided for each end product, each network component, each processing stage, and / or each type of resource use (such as emission type).

[0194] The results of the methods disclosed in this paper are illustrated by visualizations that can be provided to a user interface. Figure 21 Illustrative examples of the emission contribution of each chemical process are shown. Figure 22 Illustrative examples of the emission contribution of each output material are shown.

[0195] Figures 23 to 26 This provides an illustrative example of the emissions contribution within the value chain of a chemical production network. Figures 23 to 26 Example user interfaces are shown, generated based on network-based and product-based representations of process stage data used for updating. Figures 24 to 26 This provides an illustrative example of monitoring emissions contributions in the value chain of a chemical production network based on raw materials, process emissions, and / or production volume.

[0196] Figure 23The user interface illustrates the node of the final product with material IDn as the right node. The user interface illustrates three example nodes used in previous chemical processes utilizing materials ID1, ID2, and ID3 as left nodes. Arrows between nodes represent the material flow from the previous node with materials ID1, ID2, and ID3 to the subsequent node with material IDn. The weight of the arrow represents the PCF contribution of the previously input materials produced by the chemical process to the final product. In this example, a pop-up at the top illustrates the details of the arrow pointing from material ID1 to the final product IDn. Vertices can be traversed sequentially. For example, during user interaction, the display can shift vertices to the right or left based on the graph data structure. Figure 23 For example, the PCF contribution to current stage emissions has been updated due to the use of more green energy than in the previous round. Figure 24 In this context, for example, the PCF contribution of raw materials supplied to the chemical production network was updated due to the availability of raw materials with lower PCF. Figure 25 For example, changes in the chemical process setup that reduce PCF have updated the PCF contribution to process emissions. Figure 26 For example, due to changes in production volume or batch, the PCF contribution for each production volume or batch is updated.

[0197] Other examples of user interfaces can adapt to the displayed vertices, edges, and metadata. Adaptation can be triggered during user interaction. For example, vertices and / or edges can be expanded or collapsed based on the graph data structure to provide more or fewer vertices and / or edges. Furthermore, for example, multiple vertices can be collapsed into summed vertices, or summed vertices can be expanded into multiple vertices including at least one edge between them. For example, chemical process vertices with associated material flow edges can be collapsed into sub-cluster vertices with associated material flow edges, or sub-cluster vertices can be expanded into chemical process vertices with associated material flow edges. This simplifies the mapping of environmental properties of chemical production infrastructure to the environmental properties of output materials (e.g., final products) or network components to enhance monitoring.

[0198] This disclosure is also described by way of example with reference to preferred embodiments. However, by studying the accompanying drawings, this disclosure, and the claims, those skilled in the art will understand and implement other variations of the claimed invention. It is noteworthy that, in particular, any steps presented can be performed in any order; that is, the invention is not limited to a specific order of these steps. Furthermore, it is not necessary to perform different steps at a specific location in the distributed system or at a single node; that is, each of these steps can be performed at different nodes using different equipment / data processing units.

[0199] In the claims and in the description, the word "comprising" does not exclude other elements or steps, and the indefinite articles "a" or "an" do not exclude multiple. "May" or "may" refers to optional features. A single element or other unit may perform the function of several entities or items recited in the claims. The fact that certain measures are recited only in mutually different dependent claims does not mean that combinations of these measures cannot be used in advantageous embodiments.

[0200] This disclosure is also described in conjunction with preferred embodiments and examples. However, by studying the drawings, this disclosure, and the claims, those skilled in the art will understand and implement other variations of the claimed invention.

[0201] Any step presented in this paper can be performed in any order. The methods disclosed herein are not limited to a specific order of these steps. Nor is it necessary to perform different steps at a specific location in a distributed system or on a specific computing node; that is, each step can be performed at different computing nodes using different equipment / data processing.

[0202] The provision within the scope of this disclosure may include any interface configured to provide data. This may include application programming interfaces, human-machine interfaces (such as displays), and / or software module interfaces. The provision may include communication of data or submission of data to the interface.

[0203] As used herein, "determine" also includes "initiate or cause determination," "generate" also includes "initiate and / or cause generation," and "provide" also includes "initiate or cause determination, generation, selection, transmission, and / or reception." "Initiate or cause execution of an action" includes any processing signal that triggers a computing node or device to perform a corresponding action.

[0204] In the claims and in the description, the word "comprising" does not exclude other elements or steps, and the indefinite articles "a" or "an" do not exclude multiple. A single element or other unit may perform the function of several entities or items recited in the claims. The fact that certain measures are recited only in mutually different dependent claims does not mean that combinations of these measures cannot be used in advantageous embodiments.

[0205] All terms and definitions used in this document should be understood broadly and have their general meaning.

Claims

1. A method for generating a digital representation of a chemical production network, wherein the chemical production network comprises a plurality of chemical processes for producing one or more output materials from one or more input materials, the method comprising: - collecting production data associated with the chemical processes and material flows from input materials to output materials of each chemical process, - collecting production network data associated with material flows to the chemical production network and / or between chemical processes of the chemical production network, - generating a network-based representation and / or a product-based representation of the chemical production network based on the production data and the production network data, - providing the network-based representation and / or the product-based representation of the chemical production network.

2. The method of claim 1, wherein generating the network-based representation and / or the product-based representation comprises: generating the network-based representation mapping the chemical production network to one or more material input-output relationships of each chemical process based on the production data and the production network data; and / or transforming the network-based representation into a product-based representation by determining product relationships from the input-output relationships for mapping resource usage related to the production of the output materials of the chemical production network.

3. The method of any one of the preceding claims, wherein generating the network-based representation and / or the production-based representation comprises: removing and / or resolving one or more material recirculations within a chemical process, wherein at least one of the output materials of the chemical process is recirculated as an input material to the chemical process; and / or removing and / or resolving one or more material recirculations related to a chain of a plurality of chemical processes, wherein at least one of the output materials of at least one chemical process of the chain of a plurality of chemical processes is recirculated as an input material to any previous chemical process of the chain of a plurality of chemical processes.

4. The method according to any of the preceding claims, wherein the production data is collected per chemical process and / or the production network data is collected for one or more chemical processes forming a subset cluster of the chemical production network, wherein the production data comprises aggregated production measurement data of each chemical process, wherein the production measurement data is aggregated over time, wherein the production data comprises multiple-input multiple-output relationships of each chemical process, wherein the multiple-input multiple-output relationships are transformed into multiple-input single-output relationships by using an allocation rule separating the output materials by mapping required input material quantities to respective output materials.

5. The method according to any of the preceding claims, wherein the input-output relationships are determined by combining the production data and the production network data based on the input materials of each chemical process and / or each subset cluster comprising one or more chemical processes.

6. The method according to any of the preceding claims, wherein the production data and the production network data are merged by providing production network ratios and chemical process recipes and by collecting the production network ratios and the chemical process recipes from material flows of the chemical production network.

7. The method according to any one of the preceding claims, wherein the network-based representation is generated based on an input-output model relating the resource usage of each material to one or more resource contributions of the chemical processes and / or materials.

8. The method according to any one of the preceding claims, wherein at least a part of the network-based representation is transformed into a graph data structure associated with chemical processes as vertices and material flows as edges, wherein a graph representation is at least partially used to transform the network-based representation into the product-based representation.

9. The method according to any one of the preceding claims, wherein the graph representation is transformed to combine vertices and edges forming at least one cycle, wherein the transformed directed graph representation is topologically ordered, wherein an ordered graph representation is used to generate the network-based representation and / or the product-based representation of the chemical production network.

10. The method according to any one of the preceding claims, wherein the network-based representation is transformed from a network flow logic to a material usage logic, wherein the network flow logic relates to material flows of each chemical process of the chemical production network and the material usage logic relates to the material flows of each output material of the chemical production network.

11. The method according to any one of the preceding claims, wherein the product-based representation of the chemical production network is adapted to monitor resource usage of the chemical production network for each output material, wherein the network-based representation of the chemical production network is adapted to monitor resource usage of the chemical production network for each chemical process.

12. An apparatus for generating a digital representation of a chemical production network, wherein the chemical production network comprises a plurality of chemical processes for producing one or more output materials from one or more input materials, the apparatus comprising: - a collection interface configured to collect production data associated with the chemical processes and material flows from input materials to output materials of each chemical process and / or configured to collect production network data associated with material flows to the chemical production network and / or between chemical processes of the chemical production network, - a representation generator configured to generate a network-based representation and / or a product-based representation of the chemical production network based on the production data and the production network data, - a representation provider configured to provide the network-based representation and / or the product-based representation of the chemical production network.

13. A method for monitoring resource usage of a chemical production network, the method comprising the steps of: - providing a network-based and / or product-based representation of a chemical production network according to any one of claims 1 to 11, - providing resource usage data related to the chemical production network, - generating monitoring data by mapping the resource usage data according to the network-based representation to one or more chemical processes and / or mapping the resource usage data according to the product-based representation to one or more output materials, - providing the monitoring data for monitoring resource usage of the chemical production network.

14. An apparatus for monitoring resource usage of a chemical production network, the apparatus comprising: - an acquisition interface configured to provide a network-based representation and / or a product-based representation of the chemical production network as generated according to any of the methods of claims 1 to 11, and configured to provide resource usage data related to the chemical production network, - a monitoring unit configured to generate monitoring data by mapping the resource usage data according to the network-based representation to one or more chemical processes and / or mapping the resource usage data according to the product-based representation to one or more output materials, - a data provider configured to provide the monitoring data for monitoring resource usage of the chemical production network.

15. Use of the network-based representation and / or the product-based representation as generated according to any of the methods of claims 1 to 11 or 13 for monitoring resource usage of the chemical production network.

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