System and method for generating a production parameter based on chemical compositions

Abstract

The present disclosure relates to the field of sustainability and, in particular, to generating a production parameter based on chemical representation data to improve the environmental impact of chemical production networks by increasing transparency among value chain participants. The disclosure relates to methods, apparatuses and systems for generating, monitoring, and / or transmitting a production parameter for a chemical production process of a chemical production plant.

Description

[0001] SYSTEM AND METHOD FOR GENERATING A PRODUCTION PARAMETER BASED ON CHEMICAL COMPOSITIONS

[0002] TECHNICAL FIELD

[0003] The present disclosure relates to the field of sustainability and, in particular, to generating a production parameter based on chemical representation data to improve the environmental impact of chemical production networks by increasing transparency among value chain participants. The disclosure relates to methods, apparatuses and systems for generating, monitoring, and / or transmitting a production parameter for a chemical production process of a chemical production plant.

[0004] TECHNICAL BACKGROUND

[0005] In the chemical manufacturing value chain, the calculation, monitoring, and exchange of production parameters (e.g., input material demand values) is of great interest. Advances in the calculation of production parameters (e.g., input material demand values) can aid the collective improvement of environmental impacts. The calculation, monitoring and sharing of production parameters (e.g., input material demand values) is hindered, however, by the difficulties inherent in calculating these production parameters. There is a need to advance the calculation, monitoring and sharing of production parameters (e.g., input material demand values) in the chemical manufacturing value chain.

[0006] SUMMARY OF THE INVENTION

[0007] In an aspect, the disclosure relates to a method for determining a production parameter for a chemical production process of a chemical production plant, the method comprising: receiving process data describing one or more input material(s) and one or more output material(s) of the chemical production process; receiving chemical substance data for the one or more input material(s) and the one or more output material(s) of the chemical production process; receiving chemical representation data for the one or more input material(s) and the one or more output material(s) of the chemical production process; determining a representation of the chemical production process including a representation of the one or more input material(s) and a representation of at least one of the one or more output material(s) from the chemical representation data; providing the representation of the chemical production process to an atom-to-atom mapping function; receiving from the atom-to-atom mapping function an annotated representation of the chemical production process; determining a production parameter for the chemical production process from the annotated representation of the chemical production process by determining an amount of an atom from the one or more input material(s) that is present in the at least one of the one or more output material(s); and outputting the production parameter for the chemical production process.

[0008] In another aspect, the disclosure relates to a computer-implemented method for automatically determining a a production parameter for a chemical production process of a chemical production plant, the method comprising: receiving process data describing one or more input material(s) and one or more output material(s) of the chemical production process; receiving chemical substance data for the one or more input material(s) and the one or more output material(s) of the chemical production process; receiving chemical representation data for the one or more input material(s) and the one or more output material(s) of the chemical production process; determining a representation of the chemical production process including a representation of the one or more input material(s) and a representation of at least one of the one or more output material(s) from the chemical representation data; providing the representation of the chemical production process to an atom-to-atom mapping function; receiving from the atom-to-atom mapping function an annotated representation of the chemical production process; determining a production parameter for the chemical production process from the annotated representation of the chemical production process by determining an amount of an atom from the one or more input material(s) that is present in the at least one of the one or more output material(s); and outputting the production parameter for the chemical production process.

[0009] In another aspect, the disclosure relates to a computer-implemented method for determining a production parameter for a chemical production process of a chemical production plant, the method comprising: determining a representation of the chemical production process including a representation of the one or more input material(s) and a representation of at least one of the one or more output material(s) from the chemical representation data; providing the representation of the chemical production process to an atom-to-atom mapping function; receiving from the atom-to-atom mapping function an annotated representation of the chemical production process; determining a production parameter for the chemical production process from the annotated representation of the chemical production process by determining an amount of an atom from the one or more input material(s) that is present in the at least one of the one or more output material(s); and outputting the production parameter for the chemical production process. In another aspect the disclosure relates to a system for determining a production parameter for a chemical production process of a chemical production plant, the system comprising: an input configured to receive (i) process data describing one or more input material(s) and one or more output material(s) of the chemical production process (ii) chemical substance data for the one or more input material(s) and the one or more output material(s) of the chemical production process, and (iii) chemical representation data for the one or more input material(s) and the one or more output material(s) of the chemical production process; a processor configured to (i) determine a representation of the chemical production process including a representation of the one or more input material(s) and a representation of at least one of the one or more output material(s) from the chemical representation data, (ii) provide the representation of the chemical production process to an atom-to-atom mapping function, (iii) receive from the atom-to-atom mapping function an annotated representation of the chemical production process, and (iv) determine a production parameter for the chemical production process from the annotated representation of the chemical production process by determining an amount of an atom from the one or more input material(s) that is present in the at least one of the one or more output material(s); and an output configured to output the production parameter for the chemical production process.

[0010] In another aspect the disclosure relates to a system for automatically determining a production parameter for a chemical production process of a chemical production plant, the system comprising: an input configured to receive (i) process data describing one or more input material(s) and one or more output material(s) of the chemical production process (ii) chemical substance data for the one or more input material(s) and the one or more output material(s) of the chemical production process, and (iii) chemical representation data for the one or more input material(s) and the one or more output material(s) of the chemical production process; a processor configured to (i) determine a representation of the chemical production process including a representation of the one or more input material(s) and a representation of at least one of the one or more output material(s) from the chemical representation data, (ii) provide the representation of the chemical production process to an atom-to-atom mapping function, (iii) receive from the atom-to-atom mapping function an annotated representation of the chemical production process, and (iv) determine a production parameter for the chemical production process from the annotated representation of the chemical production process by determining an amount of an atom from the one or more input material(s) that is present in the at least one of the one or more output material(s); and an output configured to output the production parameter for the chemical production process.

[0011] In another aspect the disclosure relates to a system for determining a production parameter for a chemical production process of a chemical production plant, the system comprising: a processor configured to (i) determine a representation of the chemical production process including a representation of the one or more input material(s) and a representation of at least one of the one or more output material(s) from the chemical representation data, (ii) provide the representation of the chemical production process to an atom-to-atom mapping function, (iii) receive from the atom-to-atom mapping function an annotated representation of the chemical production process, and (iv) determine a production parameter for the chemical production process from the annotated representation of the chemical production process by determining an amount of an atom from the one or more input material(s) that is present in the at least one of the one or more output material(s); and an output configured to output the production parameter for the chemical production process.

[0012] In yet another aspect disclosed is a computer element, in particular a computer program product or a computer readable medium, with instructions, which when executed on one or more computing node(s) are configured to carry out the steps of any of the methods disclosed herein. In yet another aspect disclosed is a computer element, in particular a computer program product or a computer readable medium, with instructions, which when executed by a processor cause any of the apparatuses disclosed herein to perform any of the methods disclosed herein.

[0013] Disclosed is in yet another aspect the use of one or more chemical products(s) associated with determining a production parameter for a chemical production process of a chemical production plant as provided by any of the methods disclosed herein and / or produced by a chemical production network as provided by any of the methods disclosed herein to produce at least one discrete product or at least one end product associated with the one or more environmental attribute(s). The at least one discrete product or the at least one end product may be an intermediate or end product of a product supply chain. The at least one discrete product or the at least one end product may be based on one or more chemical products(s). The at least one discrete product or the at least one end product may be produced by discrete manufacturing. Disclosed is in yet another aspect a method for producing at least one discrete product or at least one end product associated with the production parameter calculation (s), wherein the output material associated with one or more of the production parameter calculation (s) as provided by any of the methods disclosed herein and / or produced by a chemical production network as provided by any of the methods disclosed herein is provided and / or used to produce the at least one discrete product or at least one end product associated with the one or more environmental attribute(s).

[0014] In yet another aspect the present disclosure relates to a computer element with instructions, which when executed on one or more computing node(s) is configured to carry out the steps of the method(s) of the present disclosure or configured to be carried out by the apparatus(es) of the present disclosure.

[0015] Any disclosure, embodiments and examples described herein relate to the methods, the systems, apparatuses, chemical products and computer elements lined out above and below. Advantageously, the benefits provided by any of the embodiments and examples equally apply to all other embodiments and examples. EMBODIMENTS

[0016] The public, regulators, and financial investors are increasingly concerned with the environmental impacts of chemical production processes. Major companies, in turn, have announced ambitious plans to track and manage the environmental impacts associated with the production of their products. Transparency between the participants can aid the collective improvement in showing compliance with applicable standards (which, in the case of sustainability- related standards, can improve environmental impacts). There are a number of production parameters that are applicable to understanding the relationship between input materials (e.g., sustainable and / or fossil input materials) and output materials (e.g., sustainable and / or fossil output materials) for a chemical production process. For example, the petrochemical (or fossil) input material demand (sometimes referred to as the fossil footprint) is a measure of the fossil feedstock (e.g., naphtha, gas) to produce an output material. Ideally, the fossil input material demand would be calculated using an exact tracking of each atom along the value chain (between fossil feedstock and output material). This requires detailed knowledge about the substances involved, their chemical structure and the atomic mapping in the reactions taking place. In some cases, manual tracking is possible, but it is extremely time consuming and error prone and requires in-depth knowledge about the reactions taking place. Since multi-output processes are common in the chemical industry, this poses a serious challenge for an automated fossil input material demand calculation. The calculation of other production parameters, such as the amount of recycled carbon or the amount of biogenic carbon in a product are prone to similar challenges.

[0017] The systems, methods, and apparatuses of the present disclosure may address the challenges of calculating, tracking, and exchanging production parameters in chemical production processes. As is further described below, a digital system may have access to relevant data sources, such as process data, chemical substance data, and chemical representation data. The digital system may access the relevant data sources and generate a representation of a chemical production process the includes a representation of the one or more input material(s) and a representation of at least one of the one or more output material(s) for a chemical production process. The digital system may then provide the representation of the chemical production process to an atom-to-atom mapping function. The atom-to-atom mapping function may return an annotated representation of the chemical production process that (at least partly) maps the atoms of the one or more input material(s) to the one or more output material(s). The digital system may determine a production parameter for the chemical production process from the annotated representation of the chemical production process by determining an amount of an atom from the one or more input material(s) that is present in the at least one of the one or more output material(s). This approach offers several advantages, including improved efficiency, enhanced accuracy, integration of diverse data sources, scalability, and flexibility to adapt to different chemical processes.

[0018] The systems, methods, and apparatuses of the present disclosure may improve efficiency and enable a high level of automation in the calculation of production parameters for a chemical production process. According to the disclosure, a digital system may automatically calculate production parameters for a chemical production process. By automating the calculation process, the digital system may reduce or eliminate the need for manual tracking, which can be time-consuming and prone to errors. The digital system accesses relevant data sources and utilizes an atom- to-atom mapping function to more precisely determine certain production parameters. This streamlined approach not only saves time but also ensures a higher level of accuracy in the calculations.

[0019] The systems, methods, and apparatuses of the present disclosure may improve accuracy in the calculation of production parameters for a chemical production process. By accessing chemical substance data (e.g., from an Environmental, Health and Safety database) the digital system can accurately identify the chemical identifiers for the input and output materials. Also, the digital system can use the chemical identifiers to accurately specify the needed chemical representation data. The integration of data sources, such as bill of materials data, further enhances the accuracy of the calculations. By having access to the type and quantitative ratios of inputs and outputs, the digital system can accurately evaluate the relationship between the different materials involved in the process. This enables the digital system to improve the accuracy of the representation of the chemical production process that it provides to an atom-to-atom mapping function. The use of an atom-to-atom mapping function can improve accuracy by providing a more precise and understanding of the relationship between input materials and output materials.

[0020] The systems, methods, and apparatuses of the present disclosure may improve data integration in the calculation of production parameters for a chemical production process. According to the disclosure, the digital system has access to a wide range of relevant data including process data, chemical substance data, and chemical representation data. By integrating these diverse data sources, the digital system can generate a chemical representation of the applicable chemical production process. This enables the system to generate and provide the relevant data to an atom-to-atom mapping function and then analyze the annotated representation of the chemical production process provided by the atom-to-atom mapping function.

[0021] The systems, methods, and apparatuses of the present disclosure may improve scalability in the calculation of production parameters for a chemical production process. According to the disclosure, the digital system is adaptable to various chemical processes and can handle complex scenarios where multiple input materials are used to produce different output materials. For example, the solution may improve scalability through the use of reaction SMILES. By generating a reaction SMILES that combines the SMILES of all input materials and the SMILES of one output material, the digital system can accommodate a wide range of chemical reactions and processes. Furthermore, the use of an atom-to-atom mapping function (which may include Al algorithms) allows for a scalable approach to determining production parameters. According to the disclosure, the mapping function can handle complex scenarios where multiple input materials are used to produce different output materials, and can adapt to different chemical reactions and processes.

[0022] The systems, methods, and apparatuses of the present disclosure may provide a highly configurable solution for the calculation of production parameters. According to the disclosure, the use of chemical representation data (such as reaction SMILES) enables the digital system to adapt to a wide range of different input material(s), output material(s), and production process(es). Similarly, the use of an atom-to-atom mapping function (e.g., based on a data-driven model) may enhance the flexibility of the solution because it can be trained for a variety of input materials, output material, and chemical production processes. According to the disclosure, the configurability of the solution makes it a versatile tool that can be adapted to a wide range of processes and materials.

[0023] In the following, embodiments of the present disclosure will be outlined by way of examples. It is to be understood that the present disclosure is not limited to said embodiments and / or examples.

[0024] According to the disclosure, a digital system may use process data, chemical substance data, and chemical representation data to determine a production parameter (e.g., a fossil input material demand) for a chemical production process. The digital system may receive process data that describes one or more input material(s) and one or more output material(s) of a chemical production process. The process data (or recipe or bill of material) refers to a digital record that describes the chemical process by which one or more input materials are converted into one or more chemical products. The process data may include the type and quantitative ratios of input materials and output materials for the chemical process (e.g., reaction, distillation, and the like). The process data may include detailed information on the steps and conditions of the chemical reaction, such as the temperature, pressure, and duration of each step, as well as any catalysts, reagents, or other materials used in the process. The process data can comprise information about which by-products are obtained and in which amount. Process data may be stored and managed in digital systems, such as process control systems or enterprise resource planning (ERP) systems. According to the disclosure, the process data may be (or may include a bill of materials (BOM) or a recipe. A BOM refers to a digital record that lists all the materials required to manufacture a product or material. The BOM provides detailed information on the input material, quantities, and specifications required for each step of the production process (including, for example, any intermediate steps). A recipe refers to a digital record that provides a set of instructions that outlines the specific steps and procedures for producing a certain product or output material. The recipe includes information on the type and quantity of input materials, the specific processing steps, and the conditions required for each step.

[0025] The digital system may also receive chemical substance data. Chemical substance data refers to data describing the amounts of individual substances in a product or output material. The chemical substance data may include chemical identifiers that uniquely identify chemical substances. Chemical substance data may be Environmental, Health, and Safety (EHS) data. For example, chemical substance data may include digital files representing Safety Data Sheets (SDSs) and / or Material Safety Data Sheet(s) for the input materials and / or output materials to a chemical production process. The chemical substance data may be available from online databases. The unique identifier may be a Chemical Abstract Service (CAS) number which refers to a unique numerical identifier assigned to a specific chemical substance to provide a standardized way of referencing and identifying it. According to the disclosure, the digital system may parse the chemical substance data to obtain a chemical identifier for each of the one or more input material(s) and for at least one of the output materials to the chemical production process. According to the disclosure, the digital system may use the chemical identifiers (e.g., CAS numbers) it gathered from the chemical substance data source to access (or request) chemical representation data. Chemical representation data refers to any data or format (or digital file or data structure) that represents the structural or compositional information of a chemical substance. Examples of chemical representation data include (but are not limited to): Simplified Molecular Input Line Entry System (SMILES) strings, molecular graphs, molecular formulas, molecular descriptors, or any other representation that conveys the necessary information about a chemical substance. A SMILES string refers to a string (e.g., textual) representation of a chemical structure. According to the disclosure, the digital system may send a request (to a data source) that specifies the chemical substances, with the chemical identifiers, for which it wants to retrieve chemical representation data. In response, the data source may respond with chemical representation data for each substance identified (by a chemical identifier) in the request. For example, the chemical representation data may be SMILES strings and the data source may be any internal or external (e.g., PubChem, ChemSpider, and the like) data source configured to provide SMILES strings.

[0026] According to the disclosure, the digital system may use the retrieved chemical representation data to generate a representation of the chemical production process including a representation of the one or more input material(s) and a representation of at least one of the one or more output material(s) from the chemical representation data. For example, the digital system may generate a reaction SMILES corresponding to the chemical production process. A reaction SMILES refers to a variant of SMILES notation that is used to represent chemical reactions. In a reaction SMILES string, the reactants and products of a chemical reaction are represented by their respective SMILES strings, and the arrows between them indicate the direction of the reaction. Reaction SMILES can represent complex chemical reactions with multiple reactants and products and can also include additional information about reaction conditions and other properties.

[0027] According to the disclosure, the digital system may provide the representation of the chemical production process to an atom-to-atom mapping function. An atom-to-atom mapping function refers to a computational method or algorithm that maps atoms in an input material molecule to corresponding atoms in an output material molecule for a chemical reaction. The atom-to-atom mapping function may receive as an input a representation of the chemical production process (e.g., a reaction SMILES string or other representation of a chemical reaction) and outputs an annotated representation of the chemical production process (e.g., an annotated reaction SMILES string) that includes (at least partial) atom-to-atom mapping information. The mapping function is responsible for identifying which atoms in the input material molecule correspond to which atoms in the output material molecule, and for maintaining consistency in the mapping across all atoms involved in the reaction. The atom-to-atom mapping function may be implemented as a rule-based system, a data-driven model, or a combination of the two. In a data-driven model version of the atom-to-atom mapping function, machine learning algorithms may be used to learn patterns and rules from large sets of training data, allowing the system to make accurate predictions about how atoms should be mapped in a given reaction. According to the disclosure, the digital system receives an annotated representation of the chemical production process from the atom-to-atom mapping function. The annotations refer to data that indicates (for at least a subset of the applicable atoms) which atoms in the input material molecule correspond to which atoms in the output material molecule. For example, the annotated representation of the chemical production process may be a reaction SMILES that includes labels that indicate which atoms of an input material(s) map to which atoms of an output material. The digital system may determine a production parameter for the chemical production process from the annotated representation of the chemical production process. For example, the digital system may determine (i.e., calculate) production parameters such as: (1) a fossil input material demand for an output material, (2) an amount of recycled carbon in the output material, and / or (3) an amount of biogenic carbon in the output material.

[0028] According to the disclosure, the digital system may calculate the fossil input material demand for an output material using, for example, (1) the annotated representation of the chemical production process (from the mapping function), (2) the quantitative ratios of input material(s) to output material(s) (e.g., from the process data), and (3) data indicative of which input material(s) is a fossil input material (e.g., from the process data). When performing the calculation, the digital system may identify the specific input material(s) that are fossil input material(s) based on information provided in the process data (e.g., an identifier or other attribute for the input material that indicates it is a fossil input material). The digital system may then analyze the annotated reaction SMILES to determine which carbon atoms from the fossil input material(s) are mapped to the carbon atoms in the output material. The digital system may then retrieve the quantitative ratios of the input materials to the output material which provide the stoichiometric relationship between the input and output materials. Based on the mapping information and quantitative ratios, the digital system calculates the fossil input material demand for the output material. It multiplies the quantity of the output material by the corresponding ratio of the fossil input material in the reaction. The calculated value represents the amount of fossil input material required to produce the given quantity of the output material, taking into account the specific mapping of carbon atoms from the fossil material to the output material.

[0029] According to the disclosure, the digital system may calculate the amount of recycled carbon in the output material using, for example, (1) the annotated representation of the chemical production process (from the mapping function), (2) the quantitative ratios of input material(s) to output material(s) (e.g., from the process data), and (3) data indicative of which input material(s) is a recycled input material (e.g., from the process data). When performing the calculation, the digital system may identify the specific input material(s) that is considered a recycled input material based on information provided in the process data (e.g., an identifier or other attribute for the input material that indicates it is a recycled input material). The digital system may then analyze the annotated reaction SMILES to determine which carbon atoms from the recycled input material are mapped to the carbon atoms in the output material. The digital system may then retrieve the quantitative ratios of the input materials to the output material (e.g., from the process data). These ratios provide the stoichiometric relationship between the input and output materials. Based on the mapping information and quantitative ratios, the digital system calculates the amount of recycled carbon in the output material. It multiplies the quantity of the output material by the corresponding ratio of the recycled carbon in the reaction. According to the disclosure, the digital system may calculate the amount of biogenic carbon in the output material using, for example, (1) the annotated representation of the chemical production process (from the mapping function), (2) the quantitative ratios of input material(s) to output material(s) (e.g., from the process data), and (3) data indicative of which input material(s) contain biogenic carbon (e.g., from the process data). When performing the calculation, the digital system may identify the specific input material that includes biogenic carbon based on information provided in the process data (e.g., an identifier or other attribute for the input material that indicates it includes biogenic carbon). The digital system may then analyze the annotated reaction SMILES to determine which carbon atoms from the biogenic input material are mapped to the carbon atoms in the output material. The digital system may retrieve the quantitative ratios of the input materials to the output material. These ratios provide the stoichiometric relationship between the input and output materials. Based on the mapping information and quantitative ratios, the digital system calculates the amount of biogenic carbon in the output material. It multiplies the quantity of the output material by the corresponding ratio of the biogenic carbon in the reaction. The calculated value represents the amount of biogenic carbon in the output material, considering the specific mapping of carbon atoms from the biogenic input material(s) to the output material.

[0030] A production parameter refers to a measurable and quantifiable characteristic or metric that is used to assess or describe a specific aspect of a production process. It provides valuable information about various factors involved in the production, such as resource utilization, environmental impact, or material composition. Production parameters may be derived from data and calculations based on inputs, outputs, and other relevant factors associated with the production process. Production parameters can include a wide range of variables, depending on the context and objectives of the production process. They may encompass quantitative measures related to resource consumption, energy efficiency, waste generation, emissions, material properties, or other relevant factors. These parameters serve as indicators or benchmarks that help evaluate, steer and optimize the efficiency, sustainability, and quality of the production process. Examples of production parameters may include fossil input material demand, an amount of recycled carbon in an output material, an amount of biogenic carbon in an output material and the like.

[0031] Additional Technical Terminology

[0032] Input material data refers to digital information related to the composition, quality, and source of the input materials (e.g., raw materials or feedstocks) used in a chemical production process. This data may include information on the quantity, physical properties, and origin of the input materials. It may also include information on any impurities, contaminants, or other quality attributes. The input material data may be provided via one or more digital documents including, for example, a purchase order, a sales order, an invoice, a material safety data sheet, and the like. The vendor may provide some or all of the input material data via an Enterprise Resource Planning (ERP) system and / or other digital systems. One category of input material data is sustainability data. Sustainability data may be digital information associated with the input material(s) or chemical product(s). The sustainability data may digitally specify the environmental impact of the input material or the chemical product. The sustainability data may relate to fossil footprint or carbon footprint. The sustainability data may relate to a renewable, a bio-based and / or a recycled content e.g., of the input material and / or chemical product. The sustainability data may include a qualitative data point relating to the type of impact e.g., in view of the input material or the chemical product. The sustainability data may specify a type such as recycled, renewable and / or bio-based. The qualitative data point may be converted to a quantitative measure such as environmental units or balancing units. The sustainability data may include a quantitate data point relating to the type of impact e.g., in view of the input material or the chemical product, recycled content, renewable content or biobased content. The sustainability data may specify recycled, renewable and / or bio-based content. The sustainability data may include further environmental characteristics of the input or chemical product. The sustainability data may be sourced from the input material vendor, a chemical product manufacturer, a sustainability data and consulting provider, and the like. A sustainability data and consulting provider refers to a company that may offer a range of services related to sustainability. These companies help businesses and organizations manage their environmental, social, and governance (ESG) risks and improve their sustainability performance.

[0033] Chemical substance data refers to digital information that describes the elemental and molecular composition of a substance or material. This data includes information on the types and amounts of atoms, molecules, and compounds that make up the substance, as well as their physical and chemical properties. Chemical substance data can be obtained through various methods, such as laboratory analyses, spectroscopy, or chemical modeling. Once obtained, this data is typically stored and managed in digital systems, such as databases or electronic laboratory notebooks. Chemical substance data may refer to digital information from a material master system (or systems) that includes data related to features such as environment, health and safety.

[0034] The term BOM ratio refers to the mass fraction of input and outputs as determined by the values in the process data (e.g., recipe). The BOM output ratio is a measure of the proportion of a co-product's mass relative to the total mass of all products generated in a specific process step. It is calculated by dividing the mass of the co-product by the sum of the masses of all the products produced in that particular process step.

[0035] Elemental mass fraction refers to the fraction of a chemical product's total mass that is attributed to a specific chemical element. For example, if a chemical product contains carbon and oxygen, the elemental mass fraction of carbon would be the mass of carbon divided by the total mass of the product. Similarly, the elemental mass fraction of oxygen would be the mass of oxygen divided by the total mass of the product. Elemental mass fraction can be calculated from the chemical sum formula or measured using various methods, such as elemental analysis or spectroscopy, and is typically stored and managed in digital systems, such as databases or laboratory information management systems (LIMS). Fossil footprint or may refer to the amount of petrochemical feedstocks (e.g., naphtha, crude oil, coal, and natural gas, or intermediates from feedstocks that, in turn, require a certain amount of naphtha, crude oil, coal, and natural gas) consumed in a production process at a manufacturing facility. The fossil footprint may be expressed as kilogram methane per kilogram (or methane equivalent).

[0036] The term carbon emission value refers to a quantitative measure of the amount of greenhouse gas (GHG) emissions, typically expressed in units of carbon dioxide equivalents (CO2e), that are associated with a specific product. Examples of a carbon emission value include carbon footprint or Product Carbon Footprint (PCF) which refer to a quantitative measure of the amount of greenhouse gases (GHG) emitted or removed in a production process at a manufacturing facility, expressed as carbon dioxide equivalent. The PCF can be assessed from cradle-to-gate (partial PCF) or from cradle-to-grave (total PCF). The PCF can include emissions from all stages of the product's life cycle, including raw material extraction, manufacturing, distribution, use and disposal. It may be used to assess and reduce the environmental impact of a company's products and to communicate this information to consumers. The term greenhouse gases (GHG) refers to a gas that is capable of absorbing and re-emitting infrared radiation, thereby trapping and holding heat in the atmosphere, and contributing to the greenhouse effect. The most common greenhouse gases include carbon dioxide (CO2), methane (CH4), nitrous oxide (N2O), and fluorinated gases.

[0037] Carbon emission values such as PCF values may be represented in a structured data format, such as XML or JSON, which allows for easy exchange of PCF information between different digital systems. The digital representation of a PCF may also include metadata, such as the date of the PCF calculation, the standards or protocols used in the calculation, and any assumptions or uncertainties associated with the PCF calculation. This metadata may help to ensure transparency and accuracy in the PCF calculation and reporting process. These values can be stored as a numeric data type and can be associated with other relevant data points, such as the name of the product, the date of manufacture, and the supplier information. They can also be displayed in a user interface or dashboard as a graph, chart, or other visual representation to help users understand and compare the environmental impact of different products or processes. Additionally, the values can be integrated into digital tools and platforms to help individuals and organizations make more informed decisions around sustainability.

[0038] Mass fraction refers to the fraction of the total mass of a substance that is made up of a specific component, such as an element or a compound. More specifically, the mass fraction is defined as the ratio of the mass of the component to the total mass of the substance. It is expressed as a decimal or percentage. The mass fraction of a co-product may be the fraction of the total mass of the co-products that is made up of a specific co-product. Similarly, the mass fraction of an input material may the fraction of the total mass of the input materials that is made up of a specific input material.

[0039] Mass balance refers to a chain-of-custody approach to account for materials entering and leaving a system. In the chemical industry, renewable or recycled (collectively, "sustainable”) input material is mixed in a continuously operating production process and allocated to the end products after chemical transformations have taken place. The mass balance approach is designed to track the amount and the sustainable characteristics of sustainable input material and attribute it based on verifiable bookkeeping. A mass balance product refers to a product that has been manufactured using a mass balance approach, which involves tracking the flow of sustainable materials entering and leaving a system and allocating them to the production of specific products. A conventional product refers to a product to which sustainable characteristics have not been allocated under a mass balance scheme (e.g., under a mass balance certification system). A given product may have a mass balance version (with sustainable characteristics allocated to under a mass balance scheme) and a conventional version (without sustainable characteristics allocated to under a mass balance scheme).

[0040] Sustainability data refers to data about the sustainability characteristics of a material (e.g., an input materials). The sustainability data may include data such as: material numbers, PCF values, product fossil footprint, and the like. The sustainability data may be located in a data store. That data store may be a system, or database that provides the data or information to a digital system or application. It can be a file, a database, a web service, an application programming interface (API), or any other system or tool that provides data to a digital application. The data source may be queried, manipulated, and analyzed to extract insights and information. The data source can be internal or external to the system, and it can be accessed through various methods, including direct access, network access, and APIs.

[0041] An input material refers to the materials, substances or components that are introduced into a chemical process (e.g., a chemical reaction) to produce an output material(s). An input material can encompass various forms, including feedstocks or intermediates. Feedstocks are raw materials that serve as the starting point for a chemical process, while intermediates are substances that are produced during the process and serve as precursors or building blocks for the desired end product. Overall, "input material" refers to the substances that are utilized and transformed in a chemical process to produce desired output material(s).

[0042] An output material refers to the substances or products that are generated as a result of a chemical process. Output materials can take various forms and can include final products, byproducts, or waste materials. Final products (or main products) are the desired outputs of the process and are typically intended for use or sale. Byproducts are additional materials that are produced alongside the main product and may have some value or application. Waste materials, on the other hand, are unwanted or unusable substances that are generated during the process and typically require appropriate disposal or treatment.

[0043] Mass balance certification data refers to data associated with the certifications under one or more mass balance certification schemes. The mass balance certification data may include certification product data and sustainable feedstock demand data. The certification product data may include: production site certification data, conventional product identifiers for conventional products that are enriched by sustainable material substitution, mass balance product identifiers, certification scheme data (e.g., ISCC Plus, REDcert, etc.), and the like. The sustainable feedstock demand data may include: the type of sustainable input material(s) that are used, amount(s) of sustainable input material(s) to be acquired (e.g., under a certification scheme), percentage of fossil input material that is being substituted, and the like. The mass balance certification data may be located in a data store. That data store may be a system, or database that provides the data or information to a digital system or application. It can be a file, a database, a web service, an application programming interface (API), or any other system or tool that provides data to a digital application. The data source may be queried, manipulated, and analyzed to extract insights and information. The data source can be internal or external to the system, and it can be accessed through various methods, including direct access, network access, and APIs.

[0044] More generally, mass balance certification data may include input material data (data on the origin, quantity, quality, and characteristics of all input materials used in the production process), production data (data on the quantity, quality, and characteristics of products produced in the production process), transaction data (data on transactions involving input materials, products, and byproducts, including purchases, sales, transfers, and waste disposal), certification data (data on the certification status of input materials, products, and byproducts, including information on the certification body, certification type, and certification number), and / or traceability data (data on the traceability of input materials, products, and byproducts throughout the production process, including information on the batch number, lot number, and date of production).

[0045] The term "biogenic carbon” refers to carbon of renewable origin like agricultural, plant, animal, fungi, microorganisms, marine, or forestry materials living in a natural environment in equilibrium with the atmosphere. The term "fossil carbon” refers to carbon that is derived from non-renewable sources, such as fossil fuels like coal, oil, and natural gas.

[0046] The term mass balance material demand value refers to a quantitative measure of the amount of sustainable input material used in the production process of a mass balance product to comply with a mass balance certification system (or other mass balance scheme). The mass balance material demand may be expressed in terms of LHV or other measures that may be suitable for a particular certification system or scheme. Examples of a mass balance material demand value include an MMD which refer to a quantitative measure of the amount of sustainable input material that is purchased under some certification schemas to create mass balance products. It may be used to assess and reduce the environmental impact of a company's products and to communicate this information to consumers.

[0047] Mass balance material demand values such as MMD values may be represented in a structured data format, such as XML or JSON, which allows for easy exchange of information between different digital systems. The digital representation of a mass balance material demand value may also include metadata, such as the date of the calculation, the standards or protocols used in the calculation, and any assumptions or uncertainties associated with the mass balance calculation. This metadata may help to ensure transparency and accuracy in the calculation and reporting process. These values can be stored as a numeric data type and can be associated with other relevant data points, such as the name of the product, the date of manufacture, and the supplier information. They can also be displayed in a user interface or dashboard as a graph, chart, or other visual representation to help users understand and compare the environmental impact of different products or processes. Additionally, the values can be integrated into digital tools and platforms to help individuals and organizations make more informed decisions around sustainability.

[0048] A standard may refer to a set of guidelines, rules, or requirements that establish a common framework or a consistent way of doing things. It may be a formal document that provides specifications, procedures, or criteria for products, services, processes, or systems, with the aim of ensuring quality, safety, reliability, interoperability, or other desirable characteristics. Standards may be developed and maintained by standards setting organizations (SSOs), which can be national, regional, international bodies or industry consortia. Standards are typically based on consensus among stakeholders from industry, government, academia, and other sectors. Standards can be voluntary or mandatory, and can be adopted by governments, businesses, or other organizations as a basis for regulation, procurement, or quality management. Standards can cover a wide range of topics, such as information technology, manufacturing, environmental management, and sustainability. They can be developed for specific industries, products, or processes, or can be general in nature, applicable to a wide range of applications.

[0049] The term "carbon content” or "carbon content value” refers to the amount of carbon present in a substance or material. It may be expressed as a percentage or a weight fraction of the total mass of the substance. In the context of chemical products, carbon content values can be used to determine the environmental impact of a particular product. For example, the carbon content of a fuel can be used to calculate the amount of greenhouse gas emissions that will be produced when the fuel is burned. Similarly, the carbon content of a material can be used to determine the environmental impact of its production and use.

[0050] A sustainability standard may refer to a set of requirements, guidelines, and criteria that define sustainable practices for a specific industry or product. Sustainability standards may be developed by organizations such as REDcert, ISCC, and RSPO, which are responsible for setting the criteria and may also oversee the certification process. These organizations may work with stakeholders from industry, civil society, and other sectors to develop standards that promote sustainable practices. Sustainability standards typically cover a wide range of topics, such as land use, biodiversity, greenhouse gas emissions, water management, mass balance, recycling, and circularity. They may document specific requirements and indicators for sustainable practices, and establish a certification process to verify compliance with these practices.

[0051] A certification system refers to the set of standards and guidelines for verifying the use of a standard (e.g., mass allocation to allocate sustainable feedstocks to sustainable products). Examples of certification systems may include REDcert2 and ISCC+. A certification body refers to the organization that conducts the actual certification process (e.g., applies the certification system to the candidate site, process and / or product). The certification body may be an independent third party who is accredited by a certification system (accreditation body) to perform audits, inspections and issue certificates according to the standards set in the scheme. A Certification Body refers to the organization that conducts the actual certification process (e.g., applies the Certification System to the candidate product

[0052] A certification body may be an independent organization that is responsible for verifying compliance with sustainability standards. Certification bodies may be authorized by an SSO to conduct audits and inspections of companies that seek certification under a standard. They may be accredited by third-party accreditation bodies to ensure that they meet certain criteria for impartiality, competence, and reliability. Certification bodies work with companies to assess their compliance with standards (e.g., sustainability standards) which can include requirements related to environmental performance. Certification bodies may evaluate companies' management systems, processes, and performance indicators to determine whether they meet the requirements of a standard. If a company meets the requirements of a standard, the certification body may issue a certificate that indicates the company (or a site(s), process(es), product(s) of the company) comply with the requirements of a standard (or standards). Partial compliance may refer to meeting at least some of the requirements of a standard. The certification body may also be responsible for ensuring the ongoing compliance of the certified company through regular audits and inspections.

[0053] Digital systems may use authentication and / or authorization technologies to control access to resources and to verify the identity of users. Authentication may refer to the process of verifying the identity of a user or a system. It may involve presenting credentials, such as a username and password, a digital certificate, or a biometric sample, and comparing them with records or standards to determine whether the user or system is authorized to access a particular resource or perform a specific action. Authorization may refer to the process of granting or denying access to a resource or a system based on the authenticated identity and the level of permission assigned to that identity. It may involve defining roles, rules, or policies that specify what actions or resources a user or system is allowed to access, and what actions or resources are restricted or prohibited.

[0054] Public and private keys may be used in digital systems to provide secure access to resources and to verify the identity of users. Public and private keys are part of a cryptographic system known as public-key cryptography. In this system, each user has a pair of keys - a public key and a private key - that are mathematically related but cannot be derived from one another. The public key may be used to encrypt data and may be available to others who may want to send encrypted data to the user. The private key may be kept secret and may be used to decrypt data that has been encrypted with the public key.

[0055] There may be various types of audits including: on-site audits, remote audits, paper audits and / or virtual audits. An on-site audit may refer to a third party (or customer) comes to the manufacturing site to perform an audit. A remote audit may be conducted remotely by the third party (or customer) using digital platforms for meetings and to gather data and other information. A paper audit may involve (1) an auditor providing a questionnaire to the manufacturer and (2) the manufacturing completing and returning the questionnaire to the auditor. A virtual audit may refer to the use of digital platforms to enable an auditor to conduct the audit remotely. A virtual audit may use virtual reality and remotely accessible data stores to significantly reduce (or even eliminate) the need for interaction between the auditor and the plant personnel.

[0056] A certificate may refer to a credential issued by the certification body to indicate that the company (or a site, location, plant, product, legal entity, etc. of the company) or product has met the requirements of the certification system. The certificate serves as evidence that the company or product has been audited by an independent third-party certification body and has been found to comply with the relevant standards and requirements. The certificate typically includes information such as the name and address of the certified company, the scope of the certification (e.g., which products or processes are covered), the name of the certification body, the date of issue, and the date of expiration. The certificate is usually valid for a specific period of time and may require ongoing audits or surveillance to maintain certification. The certificate can be an important marketing tool for the certified company, as it demonstrates a commitment to quality and compliance with industry standards.

[0057] A digital identifier is a unique code or set of characters that is assigned to a specific entity, such as a person, organization, or resource, to distinguish it from others. Digital identifiers may serve as labels or handles that enable digital systems to recognize and track entities across different contexts and applications. They can be used to retrieve or link to digital resources, such as data, documents, images, videos, or web pages, and to manage access or permissions to these resources. Digital identifiers can take various forms, such as email addresses, usernames, domain names, IP addresses, or digital certificates. They can be assigned by different organizations or authorities, such as domain registrars, social media platforms, or government agencies, and can be used for different purposes, such as authentication, authorization, or identification. The use of digital identifiers may enable efficient and secure communication and data exchange among different entities.

[0058] Digital proof may refer to a cryptographic mechanism that provides verifiable evidence of the authenticity of a digital credential without revealing the underlying data. Digital proofs may be generated by combining the digital credential with a cryptographic proof, such as a digital signature or a zero-knowledge proof, to create a tamper-evident, cryptographically secure record that can be shared with others. The digital proof may include metadata about the credential, such as the issuer, the credential holder, the date of issuance, and other relevant information, as well as a cryptographic signature that verifies the integrity of the data.

[0059] A network node may refer to a device or computer that is connected to a network and is capable of sending, receiving, or forwarding data. The network node be any type of device that is connected to the network, such as a server, a router, a switch, a mobile device, an loT device, or a personal computer. In the context of the digital credential scheme, each entity (e.g., Issuer, Holder, and Verifier) may have its own network node that may allow it to interact with a distributed ledger that stores the digital credentials. The network nodes may communicate with each other to ensure the integrity and security of the system, and to facilitate the exchange of digital credentials between the different entities. Environmental characteristic(s) may specify or quantify ecological criteria associated with the products environmental impact. Environmental characteristic(s) may be or may be produced or derived from measurements taken during the lifecycle of one or more product(s). Environmental characteristics may be determined at any stage of the product lifecycle and may characterize the environmental impact of the product for such stage or up to such stage. Environmental characteristic(s) may for example include impact categories such as fossil footprint, carbon footprint, greenhouse gas emissions or global warming potential, primary energy demand, cumulative energy demand, biotic and abiotic resource consumption, air emissions, stratospheric ozone depletion potential, ozone formation, terrestrial and / or marine acidification, water consumption, water depletion, water availability, water pollution, noise pollution, freshwater and / or marine eutrophication potential, human carcinogenic and / or non-carcinogenic toxicity, photochemical oxidant formation, particulate matter formation, terrestrial, freshwater and / or marine ecotoxicity, ionizing radiation, agricultural and / or urban land occupation, land transformation, land use, indirect land use, deforestation, biodiversity, mineral resource consumption, fossil resource consumption, and / or feedstock demand (e.g., sustainable feedstock demand and / or fossil feedstock demand).

[0060] The term BOM ratio refers to the mass fraction of inputs and outputs as determined by the values in the process data (e.g., recipe). The BOM output ratio is a measure of the proportion of a co-product's mass relative to the total mass of all products generated in a specific process step. It is calculated by dividing the mass of the co-product by the sum of the masses of all the products produced in that particular process step. The BOM input ratio is a measure of the proportion of an input material's mass relative to the total mass of all input materials used in a specific process step. It is calculated by dividing the mass of the co-product by the sum of the masses of all the products produced in that particular process step.

[0061] Environmental characteristic(s) may be calculated from combinations of one of more environmental characteristics. Environmental characteristic(s) may for example include product or material characteristics related to the production of the material or product like renewable, bio based, vegan, halal, kosher, palm oil-free, natural or the like.

[0062] In an embodiment, receiving process data describing one or more input material(s) and one or more output material (s) of the chemical production process comprises: receiving bill of materials data, wherein the bill of materials data indicates the chemical production process, the one or more input material(s), and the one or more output material(s).

[0063] In an embodiment, receiving chemical substance data for the one or more input material(s) and the one or more output material (s) of the chemical production process comprises: receiving a unique identifier for each of the one or more input material(s) and the one or more output material(s) of the chemical production process.

[0064] In an embodiment, the unique identifier is a Chemical Abstracts Service (CAS) number. In an embodiment, the sustainability data comprises a Product Carbon Footprint (PCF) for each of the one or more input materials.

[0065] In an embodiment, receiving chemical representation data for the one or more input material(s) and the one or more output material (s) of the chemical production process comprises: receiving a Simplified Molecular Input Line Entry System (SMILES) string for each of the one or more input material(s) and the one or more output material(s) of the chemical production process.

[0066] In an embodiment, providing the representation of the chemical production process to an atom-to-atom mapping function comprises: providing the representation of the chemical production process to a data-driven model for generating an atom-to-atom mapping of at least a portion of the chemical production process, wherein the data-driven model is parametrized and / or trained to provide the atom-to-atom mapping of at least a portion of the chemical production process in response to being provided the representation of the chemical production process.

[0067] In an embodiment, the production parameter is a sustainability parameter.

[0068] In an embodiment, the computer-implemented further comprising: determining whether a predetermined condition applies to the first chemical product; and setting the input material demand of the first chemical product to zero, if the predetermined condition applies.

[0069] In an embodiment, determining the sustainability parameter for the chemical production process from the annotated representation of the chemical production process by determining an amount of an atom from the one or more input material(s) that is present in the at least one of the one or more output material(s) comprises: determining a fossil input material demand for the at least one of the one or more output material(s).

[0070] BRIEF DESCRIPTION OF THE DRAWINGS

[0071] In the following, the present disclosure is further described with reference to the enclosed figures. The same reference numbers in the drawings and this disclosure are intended to refer to the same or like elements, components, and / or parts.

[0072] FIG. 1a-c illustrate examples of chemical processes with multi input-multi output relations.

[0073] FIG. 2 illustrates a chemical production network including multiple chemical processes.

[0074] FIG. 3 illustrates a sub-cluster of a chemical production network including multiple chemical processes.

[0075] FIG. 4. illustrates multiple sub-clusters forming a chemical production network. FIG. 5. is a flow diagram illustrating selected aspects of determining and providing a production parameter, according to the disclosure.

[0076] FIGs. 6A illustrates selected aspects of a data model for process data, according to the disclosure.

[0077] FIGs. 6B illustrates selected aspects of process data, according to the disclosure.

[0078] FIGs. 6C illustrates selected aspects of a data model for chemical substance data, according to the disclosure.

[0079] FIG. 6D illustrates selected aspects of a data model for chemical representation data, according to the disclosure.

[0080] FIGs. 7A illustrates selected aspects of a representation of a chemical production process, according to the disclosure.

[0081] FIGs. 7B illustrates selected aspects of an annotated representation of a chemical production process, according to the disclosure.

[0082] FIG. 7C illustrates selected aspects of an example of a molecular-level atom bill for the TDI process, according to the disclosure.

[0083] FIG. 7D illustrates selected aspects of an example of a production step, according to the disclosure.

[0084] FIG. 7E illustrates selected aspects of an example of a material-level atom bill, according to the disclosure.

[0085] FIG. 8 is a block diagram illustrating selected aspects of a system for generating and providing production parameters, according to the disclosure.

[0086] DETAILED DESCRIPTION

[0087] The present disclosure relates to the field of sustainability and, in particular, to generating a production parameter based on chemical representation data to improve the environmental impact of chemical production networks by increasing transparency among value chain participants. The disclosure relates to methods, apparatuses and systems for generating, monitoring, and / or transmitting a production parameter for a chemical production process of a chemical production plant.

[0088] The disclosed system and process can be applied to a wide variety of products that are made from input materials, such as chemical products or precursor products. The term "product" may refer to any commodity that can be sold to others at any point in the value chain. This may include end products for end users (e.g., cars, paints, toys, or medicines). This may also include goods that are typically sold to other companies for further processing (e.g., steel parts for machinery, plastic pellets for extrusion, or chemical compounds such as acrylic acid to make superabsorbents for diapers). This may also include goods that are very early in the value chain such as crude oil fractions (e.g., naphtha), agricultural products (e.g., soybeans), or purified sand for glass production.

[0089] FIGs. 1a-c illustrate examples of chemical processes with multi input-multi output relations.

[0090] Chemical processes may include different process steps for producing one or more output material (s) from one or more input material(s). For example, chemical processes may include chemical reactions as well as mixing and separation steps. The chemical process may include at least one process step involving at least one chemical reaction. The chemical process may produce from multiple input materials multiple output materials. Chemical process steps include for example oxidation, reduction, hydrogenation, dehydrogenation, hydrolysis, hydration, dehydration, halogenation, nitrification, sulfonation, amination, alkylation, dealkylation, esterification, polymerization, polycondensation, catalysis, fermentation, mixing, separation, purification or the like. The process steps may be performed sequentially in time and / or space to chemically transform of input materials to output materials.

[0091] FIG. 1 A illustrates input materials 102 and 104 fed to the chemical process 100. The input materials 102 and 104 are chemically processed to output materials 106 and 108. The output materials 106 and 108 may include one main product and at least one by-product. In chemical reactions, the yield of one output material is typically below 100 %, because of side reactions and losses upon purifications. Hence chemical processes may produce multiple output materials. The main product may signify the product of interest and the by-product may signify the further output product that is unavoidably obtained by the chemical process. The by-product may be an intermediate which can be used as reagent in another chemical process. The chemical process including the feed of input materials and the produced quantity of output materials may be monitored by sensors 110 providing production monitoring data.

[0092] FIG. 1B illustrates input materials 102, 103, 104 fed to the chemical process 100. The input materials 102, 103, 104 are chemically processed to output materials 106, 108 as described in the context of Fig. 1a. In addition to the output materials 106, 108 a waste stream 112 may be produced by the chemical process. The waste stream may include any output material that cannot be used as reagent in another chemical process.

[0093] FIG. 1C illustrates input materials 102, 104 fed to the chemical process 100. The input materials 102, 104 are chemically processed to output materials 106, 108 as described in the context of Figs. 1a and 1b. In addition to the output materials 106, 108 a refeed stream of input material 114 may be produced and reused by the chemical process.

[0094] FIG. 2 illustrates a chemical production network including multiple chemical processes.

[0095] FIG. 2 illustrates the networked nature of the chemical production network. Multiple chemical processes are interlinked via their input-output material relation. For example, the output materials 206, 208 of chemical process 204 may be the input material of chemical processes 214, 216. Chemical process 214 may produce from the input materials 210 and 206 the output materials 218, 222 and waste stream 220. Output material 218 may exit the chemical production network as end products. The input material 210 may be fed to the chemical process 214 from the outside of the chemical production network. The input material 206 may be fed to the chemical process 214 from the chemical process 204 of the chemical production network. Similarly chemical process 216 may produce from the input materials 208 and 212 the output materials 224-230. Output materials 228 and 230 may exit the chemical production network as end products. Chemical process 232 may produce from the input materials 222, 224, 226 the output materials 234, 236. Output materials 234, 236 may exit the chemical production network as end products. This way the chemical production network may use interlinked or interrelated chemical processes to produce output products leaving the chemical production network. The interlinking or interrelation may include at least one intermediate of one chemical process being used as input material to one or more chemical process(es) downstream the one chemical process.

[0096] FIG. 3 illustrates a sub-cluster of a chemical production network including multiple chemical processes.

[0097] A chemical production network may include multiple plants performing chemical processes 312, 310, 318 and forming sub-clusters 300 of the chemical production network. The input material 302, 304 may be fed into chemical process 310. The input materials 306, 308 may be fed into chemical process 312. The output materials 320, 324 may be provided as end products of the subcluster 300 and exit the subcluster 300. The output materials 314 and 316 of chemical processes 310, 312 may be provided as input materials to chemical process 318. The output materials 322, 324 may be provided as end products of the subcluster 300 and exit the subcluster 300.

[0098] FIG. 4 illustrates multiple sub-clusters forming a chemical production network.

[0099] The chemical production network 400 may include multiple subclusters 410, 412, 422. The input materials 402, 404, 406, 408 may be fed to subclusters 410, 412. The output material 416 from subcluster 416 and the output material 418 from subcluster 412 may be fed as input material to subcluster 422. In addition, input material 414 may enter the chemical production network 400 and be fed to subcluster 422. The output materials 424, 426, 428 may exit the chemical production network as end products.

[0100] As illustrated in FIGs. 1 to 4 the chemical production network 400 may include multiple chemical processes 100, which may be arranged in subclusters 410, 412, 422. The chemical processes 100 or subclusters 410, 412, 422 may be connected to form a network with multiple production chains interrelated via their material flow. The chemical production network may form part of a discrete product supply chain, wherein the discrete product is produced from one or more chemical outputs or output materials proved by the chemical production network.

[0101] FIG. 5 is a flow diagram illustrating selected aspects of determining and providing a production parameter, according to an embodiment of the invention. Method 500 receives (i) process data (502), (ii) chemical substance data (504), and (ill) chemical representation data (506), respectively, at 508, 510, and 512. The process data (or recipe or bill of material) refers to a digital record that describes the chemical process by which one or more input materials are converted into one or more chemical products. The process data may include the type and quantitative ratios of input materials and output materials for the chemical process (e.g., reaction, distillation, and the like). The process data may include detailed information on the steps and conditions of the chemical reaction, such as the temperature, pressure, and duration of each step, as well as any catalysts, reagents, or other materials used in the process. The process data can comprise information about which by-products are obtained and in which amount. The process data may be stored and managed in digital systems, such as process control systems or enterprise resource planning (ERP) systems. According to the disclosure, the process data may be (or may include) a bill of materials (BOM) or a recipe.

[0102] Process data 502 may include multiple fields for data shown by FIG. 6A. Examples of the types of data fields that may be included in sustainability include (I) recipe (or process) identifier (702), (II) process steps (704), (ill), input material data (706), (iv) output material data (708), (v) equipment (710), (vi) date (712), (vii) units (714), and the like. Input material data 706 may include data for each (or a subset) of the input materials to a chemical production process. Input material data 706 may include (data indicative of) the type of input material (e.g., an input material identifier), and data indicative of the quantitative ratio of the input material(s) to an output material(s) (e.g., quantitative ratio of input material). Input material data 706 may also include sustainability data (e.g., data indicative of whether the input material is fossil-based, recycled, includes biogenic carbon, and the like). Output material data 708 may include (data indicative of) the type of output material (e.g., an output material identifier), and data indicative of the quantitative ratio of the output material(s) to input material(s) (e.g., quantitative ratio of input material). Output material data 708 may also include sustainability data. Data elements 702-714 may be structured as key-value pairs, where the key represents the name of the attribute and the value represents the actual information. For example, a field for a material name could have a key of "material name" and a value of "123456789." Data elements 702-714 may be digitally signed using a cryptographic key to ensure their integrity and authenticity. In an embodiment, data elements 702-714 can be selectively disclosed to different parties depending on the needs and the requirements of stakeholder.

[0103] FIG. 6B provides an example of process data 502, according to the disclosure. The illustrated example shows the process for the production of Toluene Diisocyanate (TDI). The TDI process involves the conversion of toluene into TDI through a series of chemical reactions. In the illustrated example, the process data shows three input materials to the TDI process (e.g., 333, 444, and 555) and two output materials (111 and 222). In addition, the process data shows the quantitative ratios of each input material to produce the output materials (e.g., as shown by 701 and 703).

[0104] Chemical substance data refers to data describing the amounts of individual substances in a product or output material. The chemical substance data may include chemical identifiers that uniquely identify chemical substances. Chemical substance data may be Environmental, Health, and Safety (EHS) data. For example, chemical substance data may include digital files representing Safety Data Sheets (SDSs) and / or Material Safety Data Sheet(s) for the input materials and / or output materials to a chemical production process. The chemical substance data may be available from online databases. The unique identifier may be a Chemical Abstract Service (CAS) number which refers to a unique numerical identifier assigned to a specific chemical substance to provide a standardized way of referencing and identifying it. According to the disclosure, the digital system may parse the chemical substance data to obtain a chemical identifier for each of the one or more input material(s) and for at least one of the output materials to the chemical production process.

[0105] Chemical substance data 504 may include multiple fields for data shown by FIG. 6C. Examples of the types of data fields that may be included in chemical substance data include: (I) material name (740), (II) material identifier (742), (ill) chemical composition (744), (iv) elemental composition (746), (v), amount of substance (748), (vi) inorganics indicator (750), (vii) biobased indicator (752), (viii) used for energy indicator (754), (ix) source (756), (x) date (758), (xi) units (760), and the like. Data elements 740-760 may be structured as key-value pairs, where the key represents the name of the attribute and the value represents the actual information. For example, a field for a material name could have a key of "material name" and a value of "123456789." Data elements 740-760 may be digitally signed using a cryptographic key to ensure their integrity and authenticity. In an embodiment, data elements 740-760 can be selectively disclosed to different parties depending on the needs and the requirements of stakeholder.

[0106] Chemical representation data refers to any data or format (or digital file or data structure) that represents the structural or compositional information of a chemical substance. Examples of chemical representation data include (but are not limited to): Simplified Molecular Input Line Entry System (SMILES) strings, molecular graphs, molecular formulas, molecular descriptors, or any other representation that conveys the necessary information about a chemical substance. A SMILES string refers to a string (e.g., textual) representation of a chemical structure. According to the disclosure, the digital system may send a request (to a data source) that specifies the chemical substances, with the chemical identifiers, for which it wants to retrieve chemical representation data. In response, the data source may respond with chemical representation data for each substance identified (by a chemical identifier) in the request. For example, the chemical representation data may be SMILES strings and the data source may be any internal or external (e.g., PubChem, ChemSpider, and the like) data source configured to provide SMILES strings.

[0107] Chemical representation data 506 may include multiple fields for data shown by FIG. 6D. Examples of the types of data fields that may be included in chemical substance data include: (I) material name (770), (II) material identifier (772), and (ill) representation of the chemical structure of material (e.g., SMILES string) (774). Data elements 770- 774 may be structured as key-value pairs, where the key represents the name of the attribute and the value represents the actual information. For example, a field for a material name could have a key of "material name" and a value of "123456789." Data elements 770-774 may be digitally signed using a cryptographic key to ensure their integrity and authenticity. In an embodiment, data elements 770-774 can be selectively disclosed to different parties depending on the needs and the requirements of stakeholder. The present disclosure comprises the step 514 determining a representation of the chemical production process including a representation of the one or more input material(s) and a representation of at least one of the one or more output material(s) from the chemical representation data. According to the disclosure, the digital system may use the retrieved chemical representation data to generate a representation (or a partial representation) of the chemical production process including a representation of the one or more input material(s) and a representation of at least one of the one or more output material(s) from the chemical representation data. For example, the digital system may generate a reaction SMILE corresponding to the chemical production process. A reaction SMILE refers to a variant of SMILES notation that is used to represent chemical reactions. In a reaction SMILES string, the reactants and products of a chemical reaction are represented by their respective SMILES strings, and the arrows between them indicate the direction of the reaction. Reaction SMILES can represent complex chemical reactions with multiple reactants and products and can also include additional information about reaction conditions and other properties. FIG. 7A illustrates an example of a reaction SMILES for the production of TDI, according to the disclosure. A string representation of the SMILES string (for TDI production) is shown at 703. In addition, a graphical representation of the SMILES (for TDI production) is shown at 705.

[0108] According to the disclosure, the digital system may provide the representation of the chemical production process (e.g., the reaction SMILES) to an atom-to-atom mapping function at 516. This may be done via a user interface, an API, a file upload functionality, and the like. An atom-to-atom mapping function refers to a computational method or algorithm that maps atoms in an input material molecule to corresponding atoms in an output material molecule for a chemical reaction. The atom-to-atom mapping function may receive as an input a representation of the chemical production process (e.g., a reaction SMILES string showing the reactants, reagents and products of the chemical reaction or other representations including intermediate reaction steps) and outputs an annotated representation of the chemical production process (e.g., an annotated reaction SMILES string) that includes (at least partial) atom-to- atom mapping information. The mapping function is responsible for identifying which atoms in the input material molecule correspond to which atoms in the output material molecule, and for maintaining consistency in the mapping across all atoms involved in the reaction. The atom-to-atom mapping function may be implemented as a rule-based system, a data-driven model, or a combination of the two. In a data-driven model version of the atom-to-atom mapping function, machine learning algorithms may be used to learn patterns and rules from large sets of training data, allowing the system to make accurate predictions about how atoms should be mapped in a given reaction.

[0109] According to the disclosure, the atom-to-atom mapping function may be a data-driven model. A data-driven model may refer to a model suitable for describing one or more non-linear relations between input data and output data. Input data (e.g., reaction SMILES) may refer to data to be provided to the data-driven model and / or to data being received by the data-driven model. Output data (e.g., annotated reaction SMILES) may be data to be received from the data-driven model and / or to be provided by the data-driven model. Hence, the data-driven model may determine the output data based on transforming the input data via one or more non-linear relations. A data-driven model for atom-to-atom functionality may be a computational approach that leverages machine learning or statistical techniques to predict and assign atom-to-atom mappings in chemical reactions. This model may utilize a large dataset of known reactions with annotated atom mappings as training data. It may extract relevant features from the reactant and product molecules, such as atomic properties, bond information, and molecular descriptors. These features may then be used as input to a learning algorithm, which learns the patterns and relationships between reactant and product atoms to predict the atom mappings in new, unseen reactions. The model's training and validation processes may optimize its ability to accurately map atoms based on the provided input. By employing data-driven techniques, this model may offer the potential to automate and accelerate the process of atom-to-atom mapping, aiding in reaction analysis. The data-driven model may include a neural network, a graph neural network (GNN), graph convolutional network, and the like. According to the disclosure, the data- driven model may be an open-source algorithm for atom-to-atom mapping such as RXNMapper (https: / / github.com / rxn4chemistry / rxnmapper).

[0110] According to the disclosure, the digital system receives from the atom-to-atom mapping function an annotated representation of the chemical production process at 518. For example, the digital system may receive an annotated reaction SMILES from the atom-to-atom mapping function. An annotated representation of the chemical production process refers to a representation that includes data indicative of (at least partial) atom-to-atom mapping information of an atom in an input material(s) to an atom in an output material(s). For example, the annotated representation of the chemical production process may include data indicative of (e.g., labels) of how a carbon atom in an input material maps to a carbon atom in an output material (of the chemical production process). The input material may be fossil-based and the mapping of carbon atom(s) to an output material may indicate the elemental mass fraction of fossil-based carbon in the output material.

[0111] FIG. 7B illustrates an example of an annotated representation of the chemical production process according to the disclosure. A string representation of an annotated SMILES string (for TDI production) is shown at 707. In addition, a graphical representation of the annotated SMILES string (for TDI production) is shown at 709. In the graphical representation of the annotated SMILES string, the atom-to-atom mapping is shown by the numbered annotations on the input and output molecules. For example, a nitrogen atom 711 of an input material, maps to a nitrogen atom of an output material 715.

[0112] According to the disclosure, the digital system may use the annotated representation of the chemical production process (e.g., one or more annotated SMILES) to generate a data structure (e.g., a table) representing a molecular- level (or substance-level) mapping (or count) of atoms from a molecule of an input material to the molecule of an output material (for a process or reaction). The resulting table may be called a molecular-level (or substance-level) atom bill. The term "atom bill” (or bill of atoms) is analogous to the term Bill of Materials (BOM). It refers to a set of data (e.g., in the form of a table, graph, key-value pairs, etc.) that (at least partly) represents the number of atoms from a molecule of an input material that are needed to produce a molecule of an output material. A bill of atoms may show the data for some or all of the input materials and output materials for a particular chemical reaction (or chemical production process). An atom bill can be helpful on several different levels of aggregation because it provides insights into a material flow (e.g., from an input material to an output material in a chemical reaction or chemical production process).

[0113] FIG. 70 illustrates selected aspects of an example of a molecular-level atom bill for the TDI process, according to the disclosure. Molecular-level atom bill 717 includes columns containing the output material SMILES and input material SMILES at 719 and 721 , respectively. For each listed mapping of output material SMILES to input material SMILES, bill 717 shows selected elements (at 723) and a count of the number of atoms of that element that moved from the input material to the output material as shown by 725.

[0114] Each input material may consist of a number of substances with mass fractions ay where “i” is the material index and “j” is the substance index. Correspondingly, each product material may consist of a number of substances with mass fractions aOk, where “o” is the product material index and “k” is the product substance index. Each substance refers to a single molecular species. It may be that multiple substances refer to the same molecule. For brevity, this is not considered in the following, without loss of generality.

[0115] On the reactant (or input material) side the number of molecules (mol) of a given substance (molecular species) is given by the product of the BOM input ratio times the relative amount of the substance in the material, divided by the molar mass of the species, and summed over all occurrences of the species in the material as shown by: Equation 1

[0116] And, on the product side by Equation 2. Equation 2

[0117] Where n and r2 are the input ratios, ra is the output ratio, ay are the relative amounts of substance j in material I, and rnmoi.j is the molar mass of substance j.

[0118] From these numbers of molecules, the digital system can estimate the stoichiometry of the reaction. Stating one reaction SMILES per product molecule and normalizing to one product molecule k, we have the following reactions:

[0119] Equation 3. Where [x] is the smallest integer greater than or equal to x. Note that the reaction stoichiometry does not necessarily add up, as one reaction equation per product is formulated, and because the BOM is not necessarily mass-conserving.

[0120] According to the disclosure, the digital system may use the reaction mapping described above (e.g., with reference Equation 1 through Equation 3) to generate a molecular-level (or substance-level) atom bill bkje that designates the number of atoms of element e in the product k originating from reactant j. Correspondingly, the atom share bkje / Zj bkje designates which share of a given element is coming from the contributing reactants. This molecular-level (or substance-level) atom bill is an effective representation of the atom flow in a production step and is constant as long as the general process stays the same. Note that, while the BOM ratios are used in estimating the stoichiometric coefficients, the reaction equation can also be formulated without them, either using expert knowledge or a process database instead.

[0121] According to the disclosure, the digital system may then generate a material-level atom bill from the molecular-level atom bill. Here, the BOM ratios and molecular composition of the inputs are taken into account since one input molecule may be contained in multiple input materials, and thus attributes (e.g., biogenic carbon) that are carried by the individual input materials end up in the product proportionally to the following: {BOM input ratio} x {mass fraction of molecule in input} x {molecular atom share ending in the product}. The digital system may compute the materiallevel atom bill using the following calculations.

[0122] According to the disclosure, the digital system may compute a material-level atom bill. In some cases, the same substance may be contained in multiple input materials. Therefore, the digital system may use the BOM ratios to determine the relative amounts of substance sourced from the various input materials, when a substance is provided by multiple input materials. The share of atoms of species e in the product material o and substance k that originate from input material I and substance j may be given by:

[0123] ^okije Equation 4.

[0124] Now, for instance, knowing the biogenic carbon share of all substances in the input materials, the digital system can calculate the biogenic carbon share of all substances in the product material, and of the product material in aggregate. Let Cjjebe the biogenic shares of element e in input material I and substance j. Then the biogenic shares of the substances in the product material are given by:

[0125] Equation 5.

[0126] Similarly, the biogenic share of the product material resulting from this production step is given by: Equation 6.

[0127] Consider, for example, production step 747 shown in FIG. 7D. Material 1 consists of substance 1 and substance 2 in relative amounts an and a22, material 2 consists of substance 1 and substance 3 in relative amounts a2i and a23, and so on. The number of molecules on the reactant (or input material) side is given by and on the product side by

[0128] The following two reactions may be formulated:

[0129] FIG. 7E illustrates selected aspects of an example of a material-level atom bill, according to the disclosure. In the illustrated example, material-level atom bill 727 includes columns for output material identifiers (729), output material substance identifiers (731), output material SMILES (733), input material identifiers (735), input material substance identifiers (737), input material SMILES (739), elements 741 , count (of elements) 743, and share of atoms (from input material to output material) (745). In alternative embodiments, bill 727 may have a different structure (and / or may include more, less, or different data).

[0130] According to the disclosure, there may be multiple input streams for one or more of the input materials to a chemical production process (or reaction). If so, the molecules that are mapped in the molecular-level atom bill 717 might be present in more than one input stream. Thus, the digital system may calculate the relative ratio with which the molecules enter the process (or reaction step, such as the TDI process). For example, the digital system may calculate the BOM ratios together with the relative amount of substance in an input material. The product of the BOM ratio times the relative amount of substance in an input material may determine how much of a given molecule is in an input material (relative to another input material). For example, the digital system may multiply the share value (shown in column 745) with the corresponding atom count (shown in column 743) to calculate the relative ratio of an atom from an input material to an output material on a given row of bill 727.

[0131] According to the disclosure, the digital system determines (or calculates) a production parameter for the chemical production process from the annotated representation of the chemical production process at 520. A production parameter refers to a measurable and quantifiable characteristic or metric that is used to assess or describe a specific aspect of a production process. It provides valuable information about various factors involved in the production, such as resource utilization, environmental impact, or material composition. Production parameters may be derived from data and calculations based on inputs, outputs, and other relevant factors associated with the production process. Production parameters can include a wide range of variables, depending on the context and objectives of the production process. They may encompass quantitative measures related to resource consumption, energy efficiency, waste generation, emissions, material properties, or other relevant factors. These parameters serve as indicators or benchmarks that help evaluate, steer and optimize the efficiency, sustainability, and quality of the production process. Examples of production parameters may include fossil input material demand, an amount of recycled carbon in an output material, an amount of biogenic carbon in an output material and the like.

[0132] According to the disclosure, the digital system may calculate the fossil input material demand for an output material using, for example, (1) the annotated representation of the chemical production process (e.g., annotated SMILES string 705, 707 shown in FIG. 7B), (2) the quantitative ratios of input material(s) to output material(s) (e.g., process data 502, shown in FIG. 6B), and (3) data indicative of which input material(s) is a fossil input material (e.g., sustainability data in 706, shown in FIG. 6A). When performing the calculation, the digital system may identify the specific input material(s) that are fossil input material(s) based on information provided in the process data (e.g., an identifier or other attribute for the input material that indicates it is a fossil input material). The digital system may then analyze the annotated reaction SMILES to determine which carbon atoms from the fossil input material(s) are mapped to the carbon atoms in the output material. The digital system may then retrieve the quantitative ratios of the input materials to the output material which provide the stoichiometric relationship between the input and output materials. Based on the mapping information and quantitative ratios, the digital system calculates the fossil input material demand for the output material. It may then multiply the quantity of the output material by the corresponding ratio of the fossil input material in the reaction. The calculated value represents the amount of fossil input material required to produce the given quantity of the output material, taking into account the specific mapping of carbon atoms from the fossil material to the output material.

[0133] According to the disclosure, the digital system may calculate the amount of recycled carbon in the output material using, for example, (1) the annotated representation of the chemical production process (from the mapping function), (2) the quantitative ratios of input material(s) to output material(s) (e.g., from the process data), and (3) data indicative of which input material(s) is a recycled input material (e.g., from the process data). When performing the calculation, the digital system may identify the specific input material(s) that is considered a recycled input material based on information provided in the process data (e.g., an identifier or other attribute for the input material that indicates it is a recycled input material). The digital system may then analyze the annotated reaction SMILES to determine which carbon atoms from the recycled input material are mapped to the carbon atoms in the output material. The digital system may then retrieve the quantitative ratios of the input materials to the output material (e.g., from the process data). These ratios provide the stoichiometric relationship between the input and output materials. Based on the mapping information and quantitative ratios, the digital system calculates the amount of recycled carbon in the output material. It multiplies the quantity of the output material by the corresponding ratio of the recycled carbon in the reaction.

[0134] According to the disclosure, the digital system may calculate the amount of biogenic carbon in the output material using, for example, (1) the annotated representation of the chemical production process (from the mapping function), (2) the quantitative ratios of input material(s) to output material(s) (e.g., from the process data), and (3) data indicative of which input material(s) contain biogenic carbon (e.g., from the process data). When performing the calculation, the digital system may identify the specific input material that includes biogenic carbon based on information provided in the process data (e.g., an identifier or other attribute for the input material that indicates it includes biogenic carbon). The digital system may then analyze the annotated reaction SMILES to determine which carbon atoms from the biogenic input material are mapped to the carbon atoms in the output material. The digital system may retrieve the quantitative ratios of the input materials to the output material. These ratios provide the stoichiometric relationship between the input and output materials. Based on the mapping information and quantitative ratios, the digital system calculates the amount of biogenic carbon in the output material. It multiplies the quantity of the output material by the corresponding ratio of the biogenic carbon in the reaction. The calculated value represents the amount of biogenic carbon in the output material, considering the specific mapping of carbon atoms from the biogenic input material(s) to the output material.

[0135] According to the disclosure, the digital system may output the production parameter for the chemical production process. The digital system may output the production parameter in various ways. For example, it may offer an Application Programming Interface (API) that allows other systems or applications to access and retrieve the production parameter data programmatically. This enables seamless integration with other software systems. Additionally, the system can provide graphical representations or visualizations of the production parameter data. These visualizations may include charts, graphs, or dashboards that present the parameter values over time or in relation to other variables. Such visualizations may facilitate easy comprehension and analysis of the production parameter information. The digital system may output the production parameter as a control signal, allowing it to be directly utilized in process automation or control systems. This enables the production parameter to be used as feedback to regulate and optimize the manufacturing process in real-time.

[0136] In an embodiment, the digital system may automate all (or part of) method 500. For example, the digital system may use predefined rules, algorithms, or programming instructions to execute the process automatically, replacing or reducing the need for manual effort. This automation may involve the system carrying out data processing, decisionmaking, and control functions autonomously or with minimal human input. By automating a process, the digital system may enhance efficiency, accuracy, speed, and reliability while reducing errors and freeing up human resources for more complex or strategic activities.

[0137] By automating method 500, the digital system may seamlessly access and integrate various types of data, including process data, chemical substance data, and chemical representation data. This automation allows for streamlined data retrieval and processing, reducing manual effort and potential errors. In a large interconnected chemical network, where numerous processes and products are involved, automation becomes even more crucial. The automation may enable the system to handle the substantial volume of data associated with multiple processes and products efficiently. It may allow for rapid analysis and determination of production parameters across the network, providing valuable insights for optimizing production processes and ensuring consistent quality across various chemical products. By automating the method, the digital system can quickly generate representations of the chemical production process, utilize atom-to-atom mapping functions, and derive annotated representations. These automated steps facilitate a more accurate determination of production parameters by quantifying the presence of atoms from input materials in the output materials. The outputted production parameters can then be readily utilized for process optimization, quality control, and decision-making in the chemical production plant, enhancing productivity and overall operational performance.

[0138] FIG. 8 is a block diagram illustrating selected aspects of a system for generating and providing production parameters, according to the disclosure. System 800 includes network 810, production operating system (or digital system) 820, and data sources 830. Network 810 may be any combination of wired and wireless networks capable of interconnecting digital systems. Digital system 820 (also referred to as production operating system) 820 may monitor and / or control aspects of a production network (e.g., the chemical product networks shown in FIGs. 1-7). Data sources 830 include process data source 832, chemical substance data source 834, and chemical representation source 836. A data source can be any type of system or technology that collects, stores, and / or provides access to data, such as a database, a file system, a web service, a sensor network, a camera, a satellite, an loT device, production equipment, and the like.

[0139] Applications or other systems within production operating system 820 may access data sources 832-836, for example, through a query interface or through a data transfer mechanism such as a file transfer protocol (FTP), a web API, and / or a message queue. Data sources 832-836 can be either internal or external to a production operating system 820, depending on the specific context and use case. For example, data sources 832-836 could be internal databases that are used by an application(s) to store and retrieve data associated with chemical production processes / recipes, chemical substance data, and chemical representation data.

[0140] In an embodiment, production parameter calculation logic 824 retrieves data from data sources 832-836 to perform the methods described above with reference to FIGs. 5-7. Production parameter calculation logic 824 may provide the representation of the chemical production process (e.g., the reaction SMILES) to atom-to-atom mapping function 816 as shown by 840. Similarly, production calculation logic 824 may receive the annotated chemical production process (e.g., the annotated reaction SMILES) from atom-to-atom mapping function 816 as shown by 840. Production calculation logic 824 may calculate or determine one or more production parameters from the received annotated chemical production process (as described above with respect to FIGs. 5-7B). In an embodiment, production parameter calculation logic 824 may also output production parameter(s) and / or auxiliary calculation results 836 to internal user 812. Production parameter calculation logic 824 may also output production parameter(s) and / or auxiliary calculation results to database 822 to control a chemical production process (e.g., to determine input material demand, sustainability characteristics of output products, production quantities, and the like). 812. Auxiliary calculation results refer to secondary results from the production parameter calculation methods that can provide additional information about the calculation or insights into the underlying data.

[0141] In an embodiment, production parameter calculation logic 824 includes automated bulk calculation logic 826. Automated bulk calculation logic 826 may be an automated program that pulls data from data sources 832-836 and calculates the production parameters for multiple chemical processes (or input materials or output materials) in a single run. For example, production parameter calculation logic 824 may receive an instruction (e.g., from internal user 812) to calculate the production parameters for two or more chemical products. In response to the instruction, automated bulk calculation logic 826 may identify data sources 832-836 as the appropriate data sources for the calculations. Logic 826 may then retrieve the applicable data from data sources 832-836 using various methods such as database queries and API calls. Logic 826 may then perform the calculations described above (e.g., with reference to FIGs. 5-7) for each applicable process (or material). Logic 826 may store the results in database 822 and / or output the results to input / output 814.

[0142] The present disclosure further relates to a non-transitory computer readable data medium storing a computer program including instructions for executing steps of the method according to the present invention. Computer readable data medium include hard drives, for example on a serv-er, USB storage device, CD, DVD or Blue-ray discs. The computer program may contain all functionalities and data required for execution of the method according to the present invention or it may provide interfaces to have parts of the method processed on remote systems, for ex-ample on a cloud system.

[0143] The present invention further relates to a system or apparatus for determining the environmental attribute of a product produced in a production process of a production plant. Unless explicitly described differently hereafter, the description relating to the method also applies to the system or apparatus. The system or apparatus can be a computing device, for example a computer, tablet, or smartphone, or a distributed computing system or apparatus or apparatus such as a cloud system. Often the computing device has a network connection in order to communicate with other computing devices, such as servers or a cloud network.

[0144] The present disclosure has been described in conjunction with preferred embodiments and examples as well. However, other variations can be understood and effected by those persons skilled in the art and practicing the claimed invention, from the studies of the drawings, this disclosure and the claims.

[0145] Any steps presented herein can be performed in any order. The methods disclosed herein are not limited to a specific order of these steps. It is also not required that the different steps are performed at a certain place or in a certain computing node of a distributed system, i.e. each of the steps may be performed at different computing nodes using different equipment / data processing. As used herein "determining” also includes "initiating or causing to determine”, "generating” also includes "initiating and / or causing to generate” and "providing” also includes "initiating or causing to determine, generate, select, send and / or receive”. "Initiating or causing to perform an action” includes any processing signal that triggers a computing node or device to perform the respective action.

[0146] In the claims as well as in the description the word "comprising” or "including” or simi-lar wording does not exclude other elements or steps and shall not be construed limiting to the elements or steps lined out. The indefinite article "a” or "an” does not exclude a plurality. A single element or other unit may fulfill the functions of several entities or items recited in the claims. The mere fact that certain measures are recited in the mutual different dependent claims does not indicate that a combination of these measures cannot be used in an advantageous implementation or further elements may be included.

[0147] Providing in the scope of this disclosure may include any interface configured to provide data. This may include an application programming interface, a human-machine interface such as a display and / or a software module interface. Providing may include communication of data or submission of data to the interface, in particular display to a user or use of the data by the receiving entity.

[0148] Any disclosure and embodiments described herein relate to methods, systems, apparatuses, devices, chemicals, materials, computer program elements lined out above and vice versa. Advantageously, the benefits provided by any of the embodiments and examples equally apply to all other embodiments and examples and vice versa.

[0149] All terms and definitions used herein are understood broadly and have their general meaning.

[0150] Any disclosure and embodiments described herein are mere examples for implementing the method, the system or application device disclosed herein and shall not be considered limiting.

Claims

Claims:1 . A computer-implemented method for determining a production parameter for a chemical production process of a chemical production plant, the method comprising: receiving process data describing one or more input material(s) and one or more output material(s) of the chemical production process; receiving chemical substance data for the one or more input material(s) and the one or more output material(s) of the chemical production process; receiving chemical representation data for the one or more input material(s) and the one or more output material(s) of the chemical production process; determining a representation of the chemical production process including a representation of the one or more input material(s) and a representation of at least one of the one or more output material(s) from the chemical representation data; providing the representation of the chemical production process to an atom-to-atom mapping function; receiving from the atom-to-atom mapping function an annotated representation of the chemical production process; determining a production parameter for the chemical production process from the annotated representation of the chemical production process by determining an amount of an atom from the one or more input material (s) that is present in the at least one of the one or more output material (s); and outputting the production parameter for the chemical production process.

2. The computer-implemented method of claim 1, wherein receiving process data describing one or more input material(s) and one or more output material(s) of the chemical production process comprises: receiving bill of materials data, wherein the bill of materials data indicates the chemical production process, the one or more input material(s), and the one or more output material(s).

3. The computer-implemented method of claim 1 or 2, wherein receiving chemical substance data for the one or more input material(s) and the one or more output material(s) of the chemical production process comprises: receiving a unique identifier for each of the one or more input material(s) and the one or more output material(s) of the chemical production process.

4. The computer-implemented method of claim 3, wherein the unique identifier is a Chemical Abstracts Service (CAS) number.

5. The computer-implemented method according to any of the previous claims, wherein receiving chemical representation data for the one or more input material(s) and the one or more output material(s) of the chemical production process comprises:receiving a Simplified Molecular Input Line Entry System (SMILES) string for each of the one or more input material(s) and the one or more output material(s) of the chemical production process.

6. The computer-implemented method according to any of the previous claims, wherein providing the representation of the chemical production process to an atom-to-atom mapping function comprises: providing the representation of the chemical production process to a data-driven model for generating an atom-to-atom mapping of at least a portion of the chemical production process, wherein the data- driven model is parametrized and / or trained to provide the atom-to-atom mapping of at least a portion of the chemical production process in response to being provided the representation of the chemical production process.

7. The computer-implemented method according to any of the previous claims, wherein the production parameter is a sustainability parameter.

8. The computer-implemented method according to any of the previous claims, wherein determining the sustainability parameter for the chemical production process from the annotated representation of the chemical production process by determining an amount of an atom from the one or more input material(s) that is present in the at least one of the one or more output material(s) comprises: determining a fossil input material demand for the at least one of the one or more output material(s).

9. A non-transitory computer readable data medium storing a computer program including instructions for executing steps of the method according to any of the preceding claims.

10. A system for determining a production parameter for a chemical production process of a chemical production plant, the system comprising: an input configured to receive (I) process data describing one or more input material(s) and one or more output material(s) of the chemical production process (ii) chemical substance data for the one or more input material(s) and the one or more output material(s) of the chemical production process, and (ill) chemical representation data for the one or more input material(s) and the one or more output material(s) of the chemical production process; a processor configured to (I) determine a representation of the chemical production process including a representation of the one or more input material(s) and a representation of at least one of the one or more output material(s) from the chemical representation data, (ii) provide the representation of the chemical production process to an atom-to-atom mapping function, (ill) receive from the atom-to-atom mapping function an annotated representation of the chemical production process, and (iv) determine a production parameter for the chemical production process from the annotated representation of the chemical production process by determining an amount of an atom from the one or more input material(s) that is present in the at least one of the one or more output material(s); andan output configured to output the production parameter for the chemical production process.11 . The system according to claim 10, wherein the input configured to receive process data describing one or more input material(s) and one or more output material(s) of the chemical production process comprises: the input configured to receive bill of materials data, wherein the bill of materials data indicates the chemical production process, the one or more input material(s), and the one or more output material(s)12. The system according to claim 10 or 11, wherein the input configured to receive chemical substance data for the one or more input material(s) and the one or more output material(s) of the chemical production process comprises: the input configured to receive a unique identifier for each of the one or more input material(s) and the one or more output material (s) of the chemical production process.

13. The system according to any of the previous claims, wherein the processor configured to provide the representation of the chemical production process to the atom-to-atom mapping function comprises: the processor configured to provide the representation of the chemical production process to a data- driven model for generating an atom-to-atom mapping of at least a portion of the chemical production process, wherein the data-driven model is parametrized and / or trained to provide the atom-to-atom mapping of at least a portion of the chemical production process in response to being provided the representation of the chemical production process.

14. The system according to any of the previous claims, wherein the production parameter is a sustainability parameter.

15. The system according to claim 14, wherein the processor configured to determine the sustainability parameter for the chemical production process from the annotated representation of the chemical production process by determining an amount of an atom from the one or more input material(s) that is present in the at least one of the one or more output material(s) comprises: the processor configured to determine a fossil input material demand for the at least one of the one or more output material(s).

Images