Method for controlling and / or monitoring a production of a chemical product

Abstract

The invention refers to a method for controlling and / or monitoring a production of a product. From a digital representation of the product, pre-products are derived. A BOM for the chemical product is generated based on a recipe and the derived pre-products. Based on the BOM, for the pre-product environment parameters for product sources of a pre-product are determined. The BOM and the determined environment parameters for the respective pre-products are provided for controlling and / or monitoring a production of the chemical product.

Description

[0001] Method for controlling and / or monitoring a production of a chemical product

[0002] FIELD OF THE INVENTION

[0003] The invention refers to a method, apparatus and computer program product for controlling and / or monitoring a production of a chemical product. Moreover, the invention refers to a product control method, apparatus and computer program product for producing a chemical product.

[0004] BACKGROUND OF THE INVENTION

[0005] For decreasing the environmental impact of chemical production processes during the planning, controlling and / or monitoring of a chemical production process, the environmental impact of the production with respect to one or more environmental goals and aspects has to be determined. Currently, this is a resource-intensive and cumbersome process. Thus, it would be advantageous if the planning, controlling and / or monitoring of a chemical production process could be improved in order to reach one or more environmental goals for the chemical production.

[0006] SUMMARY OF THE INVENTION

[0007] It is an object of the invention to improve the planning, controlling and / or monitoring of a chemical production with respect to environmental goals.

[0008] In a first aspect, a computer-implemented method is presented for controlling and / or monitoring a production of a chemical product, wherein the method comprises a) receiving a digital representation associated with the chemical product indicative of a chemical recipe of the chemical product, b) deriving from the digital representation, chemical pre-products utilized in the chemical recipe for producing the chemical product, c) generating a bill of materials for the chemical product based on the recipe and the derived chemical pre-prod- ucts, d) determining, based on the bill of materials, for the derived chemical pre-product environment parameters for one or more product sources of a respective pre-product, wherein the environment parameters are associated with an impact of a production process of the chemical product on the environment, and e) providing the bill of materials and the determined environment parameters for the respective pre-products for controlling and / or monitoring the production of the chemical product.

[0009] In a further aspect, a production control method is presented for producing a chemical product, wherein the production control method comprises a) performing a method as described above to generate control data, and b) implementing the control data for controlling and / or monitoring the production of the product during the production of the chemical product.

[0010] In a further aspect, an apparatus is presented for controlling and / or monitoring a production of a chemical product comprising one or more processors configured to perform a method comprising a) receiving a representation of the chemical product indicative of a chemical recipe of the chemical product, b) deriving from the digital representation, chemical preproducts utilized in the chemical recipe for producing the chemical product, c) generating a bill of materials for the chemical product based on the recipe and the derived chemical pre-products, d) determining, based on the bill of materials, for the derived chemical preproduct environment parameters for one or more product sources of a respective pre-prod- uct, wherein the environment parameters are indicative of an impact of a production process of the chemical product on the environment, and e) providing the bill of materials and the determined environment parameters for the respective pre-products for controlling and / or monitoring the production of the chemical product.

[0011] In a further aspect, a production control system is presented for producing a chemical product, wherein the production control system comprises one or more processors configured to perform a method comprising a) performing a method as described above to generate control data, and b) implementing the control data for controlling and / or monitoring the production of the product during the production of the chemical product.

[0012] In a further aspect, a computer program product is presented for controlling and / or monitoring a production of a chemical product, wherein the computer program product causes an apparatus as described above to carry out the method as described above, when executed by the apparatus.

[0013] In a further aspect, a computer program product is presented for producing a chemical product, wherein the computer program product causes an apparatus as described above to carry out the method as described above, when executed by the apparatus. Since a bill of materials of a chemical product is generated based on the recipe and derived chemical pre-products of the chemical product, a comparable basis that is reliable and integrated in the planning of a production process is provided forthe chemical product. Moreover, since an environment parameter is determined based on the bill of materials for one or more production sources of a pre-product and the control data can be generated based on the bill of materials and the determined parameters for the respective pre-products, the respective environmental impact for different product sources can be taken into account during the planning, controlling and / or monitoring of the production process.

[0014] The computer-implemented method can be realized as any kind of computer instructions that cause a general or dedicated hardware to perform the method. The instructions can be implemented as software instructions or hardware based instructions. Moreover, the method can be performed using more than one computation systems, for instance, the method can be performed on one or more processors, in a cloud computing environment, or other distributed computing environments.

[0015] A chemical product can refer to any product that is produced by the chemical industries in a respective production facility. A chemical product is thus distinguished from a natural product that is produced in a naturally occurring process. The chemical product can be a product that is produced as pre-product for other products, for assisting for producing other products, or even as end consumer product.

[0016] The method comprises receiving a digital representation associated with the chemical product indicative of a chemical recipe of the chemical product. The receiving can refer to any computational function that allows for a further processing of the digital representation by the method. For example, the receiving can referto receiving the digital representation from an input unit on which a user has provided the input of the digital representation. However, the receiving can also referto accessing a database and receiving the digital representation from the database on which it is already stored.

[0017] The digital representation can referto any representation ofthe chemical product in a digital format. For example, the digital representation can include a name, identifier, or a chemical structure of the chemical product. Moreover, the digital representation can include the chemical recipe of the chemical product. However, the digital representation can also indicate the chemical recipe, for instance, by allowing to access a respective database on which a chemical recipe is stored. The method can thus comprise a step of deriving the chemical recipe of the chemical product based on the digital representation. For example, the chemical recipe can be derived from the digital representation by accessing a respective database on which for the digital representation a chemical recipe is stored.

[0018] The method further comprises deriving from the digital representation chemical pre-prod- ucts utilized in the chemical recipe for producing the chemical product. The digital representation is indicative of the chemical recipe of a chemical product that is indicative of information for producing the chemical product. For example, the chemical recipe can include the ingredients for the production of the chemical product, the amount of ingredients, the to-be utilized production processes, chemical reaction formulas, etc. Thus, the chemical recipe and the digital representation indicating the recipe allows to identify chemical preproducts necessary for producing the chemical product. The chemical pre-products can include the chemical pre-products that are used for producing the chemical product. The chemical pre-products can include, for instance, reactants, catalysts, or other chemical additions that are utilized for producing the chemical product and to achieve its predetermined properties. The chemical pre-products can be derived in a machine guided user interaction. For example, the recipe can be presented to a user together with automatically derived preproducts and a user can verify or change the automatically derived pre-products. The chemical pre-products can also be derived completely automated. For example, respective chemical language processing algorithms can be utilized to simply identify all chemical substances in the recipe and to determine concepts such as pre-product, by-product and product into which the identified chemical substances can then be classified. Moreover, also machine learning based models can be trained based on historical recipes and known associated pre-products, to identify the pre-products from the recipe.

[0019] The method further comprises generating a bill of materials for the chemical product based on the recipe and the derived chemical pre-products. Generally, a recipe comprises instructions that defined how a chemical product is produced, whereas a bill of materials defines the materials, preferably, pre-products, and the respective amounts for producing the chemical product. For example, the recipe can refer to a chemical reaction equation that can be utilized to produce the chemical product and defines the chemical products on one side of the equation and the chemical products on the other side of the equation. A bill of materials can then be derived by extracting the chemical products on the left side of the equation and their respective relative amounts configured for a respective production. The bill of materials can refer to a list of the pre-products, components, utilities and instructions required for producing the chemical product. For example, the bill of materials can be associated with a list of the pre-products and optionally instructions for utilizing the pre-prod- ucts in the production process. Moreover, the amounts of the pre-products can be listed in the bills of materials, preferably as relative amounts. The bill of materials can be generated based on stoichiometric reactions of chemical reactions defined by the recipe for producing the chemical product. Preferably, the generating of the bill of materials comprises normalizing the amount of pre-products to a predetermined amount of product produced from the pre-products. For example, the amount of pre-products can be normalized to 100 UoM (Units of Measure) produced product. The bill of materials can be generated automatically, for example, based on respective rules. However, the bill of materials can also be generated in a machine guided user interaction process. For example, a user can be presented with the recipe and the determined pre-products and can then determine which pre-prod- ucts and instructions are to be part of the generated bill of materials, then, for instance, a normalization can be performed automatically.

[0020] Based on the bill of materials, environmental impact parameters for one or more product sources are determined for the derived chemical pre-products. An environment parameter is associated with an impact of a production process of a chemical product on the environment. An environment parameter can quantify one or more aspects of the respective preproduct that can have an impact on the environment. An environment parameter can include any of a product carbon footprint, an energy consumption, a water consumption, a crude oil consumption, and a petrochemical feedstock demand. Preferably, the environment parameter is a petrochemical feedstock demand. The petrochemical feedstock demand can be determined as product fossil footprint and can be calculated, for instance, as lower heating value per kilogram of a material. Alternatively, the petrochemical feedstock demand can be calculated as a number of methane equivalents per kilogram of material.

[0021] Since different product sources of respective pre-products can utilize different production processes, different raw materials, and different production infrastructure, the respective environment parameters can differforthe different product sources even forthe same product. For example, the utilization of a different energy mix in an energy-intensive production of a pre-product can have a huge impact on a carbon footprint of a pre-product. The environment parameters determined for the different product sources for respective pre-prod- ucts can be provided, for instance, in form of a list of pre-products, possible sources of the pre-products and associated environment parameters.

[0022] The bill of materials and the determined environment parameters for the respective preproducts is then provided for controlling and / or monitoring a production of the chemical product. For example, the bill of materials and the environment parameters can be provided to a respective user interface such that a user can control and / or monitor a production of the chemical product. However, the bill of materials and the environment parameters can also be provided to a respective control system, like an enterprise control system, for implementing an automatic controlling and / or monitoring accordingly. Preferably, based on the bill of materials and the determined environment parameters, control data is generated for controlling and / or monitoring a production of the chemical product. The control data can refer to any data structure from which control and / or monitoring actions can be derived for the production process. For example, the control data can comprise a data structure that allows to implement the control data into a production control system for controlling and / or monitoring the production process. However, the control data can also comprise a data structure that allows to visualize controlling and / or monitoring actions to an operator controlling and / or monitoring the production process. Preferably the control data is configured for controlling and / or monitoring a production of the chemical product.

[0023] Preferably the generating of the control data comprises selecting a product source for a chemical pre-product based on the determined environment parameters and further based on a predetermined environment goal, wherein the control data is then generated based on the selected product source for the pre-product. For example, the control data can in this case refer to a data structure for controlling and / or monitoring an input feed into the production such that the selected pre-products are fed into the production. Such a controlling and / or monitoring can be performed by controlling and / or monitoring respective valves in a pipeline system, or other controlling and / or monitoring mechanisms for controlling and / or monitoring a production flow into the production of the product. However, the generating of the control data can also comprise other mechanisms and rules for fulfilling a predetermined environmental goal based on the determined environment parameters. For example, if for a specific pre-product alternative pre-products exist with a better environment parameter with respect to the predetermined goal, the generating of the control data can comprise selecting the alternative pre-product. Further, if possible, the amounts of preproducts with environment parameters that facilitate the environmental goal can be increased while the amount of pre-products with environment parameters that degrade the predetermined environmental goal can be decreased. The environment parameter can be associated with the environmental goal or can be indicative of the fulfilling of the environmental goal. The environmental goal can refer to any goal that aims at decreasing the environmental impact of the product production. For example, the predetermined environmental goal can refer to reducing the carbon dioxide footprint, the petrochemical feedstock demand, the energy consumption, the water consumption, etc.

[0024] In an embodiment, the determining of the environment parameter for the pre-product comprises accessing a database and receiving the environment parameters for the pre-product of one or more product sources from the database storing for a plurality of chemical pre- products environment parameters associated with one or more source specific characteristics, if the environment parameters of the pre-products are already stored. The stored environment parameters can referto environment parameters that have been publicly available, for instance, in official documents, certifications, articles, etc. but can also refer to environment parameters that have been calculated utilizing respective models that model the environment parameters based on information on the production processes, utilized energy mix, chemical structure, etc. For example, certification calculation methods and standards can be utilized for the calculations. Moreover, in some cases, environment parameters can also be measured and the measured environment parameters can also be stored on a respective database. The environment parameters can then be stored on a database associated with one or more source-specific characteristics, for instance, an identity of the source, a country in which the source is situated, an address of the source, a production process utilized by the source, etc. The environment parameters can then be retrieved by retrieving the environment parameters associated with the respective source characteristic. If for a pre-product no environment parameters is stored, the environment parameters can be calculated, for instance as described above utilizing respective models or standard calculations. In particular, the pre-product can be treated as a product and the above described methods for generating a bill of materials can be performed for the preproduct. Moreover, if no environment parameter can be provided, an environment parameter can be estimated based on a similar pre-product, for instance, based on a substance chemically similar to the pre-product, for which an environment parameter is already known.

[0025] In an embodiment, generating the control data comprises determining an environment parameter of the chemical product based on the respective environment parameters of the pre-products in dependency of the product source and generating control data by selecting a combination of product sources for the pre-products resulting in an environment parameter of the chemical product fulfilling a predetermined environmental goal. The environment parameter of the chemical product can be determined, for instance, by adding the respective environment parameters of the pre-products, wherein this can also comprise utilizing a weighting for the respective environment parameters that can be determined based on other criteria. For example, environment parameters with a higher data quality can be weighted higher than environment parameters with a lower data quality. Also, a distance between the sources and the production site of the chemical product can be taken into account by weighting the environment parameters accordingly, for instance, by utilizing a carbon dioxide emission of the respective transportation as a weighting factor. In an embodiment, the determining of the environment parameters further comprises determining a data quality for a respective environment parameter based on one or more quality factors, wherein the providing of the bill of materials and the determined environment parameters further comprises providing the determined data quality. The data quality can be regarded as a score indicative of the reliability of the environment parameter. Quality factors can refer to factors that influence the reliability of the environment parameters. Preferably, the quality factors comprise at least one of a source, a utilized quality assurance process, the size of a production process, a size of a respective production operation, a utilized quality management system, an accreditation, and a data provider. Based on the quality factors a quality score can be determined. For example, predetermined rules can be utilized for weighting different quality factors to provide one quality score values representing the quality of the data. However, a quality score can be omitted. Preferably, the method further comprises generating control data for controlling and / or monitoring a production of the chemical product based on the bill of materials, the determined environment parameters for the respective pre-products and the determined data quality. Taking the data quality and thus the reliability of an environment parameter into account allows to select product sources that are more reliable and thus provide more reliable environment parameters than other product sources which cannot provide reliable environment parameters. Thus, the reliability of the production of the chemical product can be improved even further.

[0026] It shall be understood that the method as described above, the apparatus as described above, and the computer program products as described above have similar and / or identical preferred embodiments, in particular as defined in the dependent claims.

[0027] It shall be understood that a preferred embodiment of the present invention can also be any combination of the dependent claims or above embodiments with the respective independent claim.

[0028] These and other aspects of the present invention will be apparent from and elucidated with reference to the embodiments described hereinafter.

[0029] BRIEF DESCRIPTION OF THE DRAWINGS

[0030] Fig. 1 shows schematically and exemplarily a digital solution for calculating a carbon footprint for a plurality of products, Fig. 2 shows schematically and exemplarily a flow chart of a method for generating control data associated with the production of a chemical product, and

[0031] Fig. 3 shows schematically and exemplarily a flow chart of a more detailed embodiment of a method for controlling and / or monitoring a production of a chemical product.

[0032] DETAILED DESCRIPTION OF THE DRAWINGS

[0033] Fig. 1 shows schematically and exemplarily a digital solution for calculating carbon footprints. As shown in Fig. 1 , in today’s chemical industries, huge amounts of raw materials and energy are utilized in a plurality of production plants to produce chemical products, for instance, chemically produced substances or other kinds of products. In order to optimize the carbon footprint of the production of these products a respective carbon footprint of chemical products produced in the chemical industries can be determined and tracked, in particular, in form of cradle-to-gate carbon footprints that determine the carbon footprint over the whole production of the product. For this digital solutions can be provided that allow to determine based on respective input parameters a product carbon footprint for the wide variety of products produced in the chemical industries and allows to track the product carbon footprints.

[0034] One possibility for determining a carbon footprint of a product can be based on utilizing the ISO standards 14040:2006 and 14044:2006 for life cycle assessment of a product or the ISO standard 14067:2018 for a carbon footprint of products. All of these standards utilize high-quality input data with respect to the production processes for calculating a respective high-quality carbon footprint. In reality, such high-quality data is not always available, for instance, if a respective substance or pre-product is not produced by the producer of the final product. In such case, other sources can be utilized for determining a carbon footprint. For instance, publicly available information in articles, databases, certificates, product descriptions, etc. can be utilized.

[0035] Fig. 2 shows schematically and exemplarily a flow chart of a method for generating control data associated with the production of a chemical product. The method is intended to be utilized in the planning, controlling and / or monitoring a production of a chemical product at a production site 210. For producing the chemical product at production site 210, one or more pre-products, for instance, ingredients, additives, catalysts, etc. have to be utilized during the production. In this example, one of these pre-products is produced by three different product sources 21 1 , 212, 213, wherein all three of the product sources can provide the pre-product to production site 210 for producing the product, for instance, via respective production feeds. This pre-product flow is schematically represented by the dashed arrows from the product sources to the production site 210. The product flow can be realized, for instance, via pipelines through which the pre-product can flow but also via other known transportation and shipping means. Moreover, in other examples, the product sources can refer to product sources on-site, meaning that the respective pre-products are already stored at the production site, for instance, at different storage containers or storage tanks, and can then be provided into the actual production by respective internal transportation means, like pipes.

[0036] From each of the product sources 211 , 212, 213, environment parameters associated with the respective pre-product are stored on a database. For example, the product sources can provide these environment parameters as part of information provided with respect to the pre-product or the environment parameters can be publicly available for the respective pre-products. Moreover, also other publicly available information can be utilized to determine respective environment parameters, for instance, a carbon footprint determined utilizing respective standards and models as described with respect to Fig. 1 . Thus, the database can provide information on a plurality of pre-products and associated environment parameters.

[0037] The computer-implemented method for generating control data for controlling and / or monitoring the production of the chemical product can then be performed as follow. In a step, a digital representation of a chemical product is provided. For example, the digital representation can referto an identification number of the chemical product, a name of the chemical product, a chemical formula or reaction path of the chemical product, etc. The digital representation is then indicative of a chemical recipe of the chemical product. For example, if the digital representation refers to an identifier of the chemical product, the method can further comprise a step of determining the chemical recipe from the digital representation of the chemical product. For example, a database can be accessed on which chemical recipes are stored in association with respective digital representations of the chemical product. Preferably, the digital representation includes the chemical recipe of the chemical product. In this case, the step of accessing a database or generally deriving the chemical recipe from the digital representation can be omitted.

[0038] In a next step, the pre-products to be utilized for producing the chemical products are derived from the chemical recipe or directly from the digital representation. For example, re- spective pre-products can already be stored in association with the respective digital representation. However, in most cases it is easier to access the chemical recipe for the respective chemical product and to derive the to-be utilized pre-products from the chemical recipe. For example, the chemical recipe can include chemical equations of the reactions taking place for producing the chemical product and the pre-products can then be derived from these chemical equations. Based on the recipe and the chemical pre-products, a bill of materials can be generated. The generating of the bill of materials will be described exemplarily in more detail below. Generally, a bill of materials allows to quantify and compare the pre-product to be utilized for different chemical products.

[0039] Based on the bill of materials for the derived chemical pre-products, environment parameters are determined in association with the different product sources, if available. Thus, in the example shown in Fig. 1 for the respective pre-product that can be produced by any of product sources 21 1 , 212, 213, the database is accessed and the respective environment parameter for these pre-products is retrieved. The respective environment parameter can then be scaled to the respective amount of chemical pre-product specified in the bill of materials to be utilized in the chemical product. These determined environment parameters can then be provided, for instance, in form of a list associating a pre-product, a respective pre-product source and a corresponding environment parameter.

[0040] Based on the environment parameters, for instance, based on a list as described above, control data can be generated for controlling and / or monitoring a production of the chemical product. For example, the bill of materials and the list for each of the pre-products defined by the bill of materials can be provided to an operator of the production site and the operator can then select the respective production source. The control data can then be generated based on the selected production source. However, the selection can also be performed automatically based on one or more predetermined environmental goals and respective derived rules. In this case, an operator, however, can still be provided with the automatic selection in order to approve the selection or amend the selection. The generated control data can then be utilized to control and / or monitor the pre-product flow and the production process of the chemical product such that the respective determined pre-products from the respective pre-product source are utilized.

[0041] In the following, more detailed embodiments and examples of the method will be described. Fig. 3 shows schematically and exemplarily an example of the method relating to polyal- cylenglycol-type A. In this exemplarily method in a first step a digital representation of the chemical product, for example, a product name or CAS number can be provided, in partic- ular, by a user via a user interface. It is then determined whether an environment parameter, in this example, a product fossil footprint (PFF) or product carbon footprint (PCF), is already known. In particular a database can be accessed to determine if the product is stored in association with one or more PFF and / or a PCF value. If this is the case the method can be terminated and the respective one or more value can be provided together with the respective conditions for the one or more PFF and / or PCF values, for instance, together with the respective pre-product sources. However, in cases in which the environment parameter is not known, or in which new pre-product are available the method comprises deriving respective pre-products based on the digital representation. For example, a database storing literature values can be accessed or a user can provide the pre-products and recipe information. Based on the derived pre-products and the recipe the BOM can then be generated to support the choice of respective pre-products. In particular, also quality factors can be taken into account. Based on the BOM the environment parameters of the pre-product can be determined, for example, by accessing a respective database storing these parameters. Based on the BOM and the determined environment parameters, an environment parameter of the product can be determined, depending on the respective pre-product sources. This determined environment parameter for the product can then be stored in a respective database. Moreover, based on the environment parameters of the pre-products and / or of the product respective pre-product sources can be selected as will be described in more detail in the following.

[0042] In the following an example of the method is described with respect to a petrochemical feedstock requirement calculation for chemical pre-products from complex production networks. The method can involve guided self-creating bills of materials (BOMs) and drawing high quality input data from databases. The example, relates to a method, for determining the petrochemical feedstock consumption of pre-products of a chemical production process. The petrochemical feedstock consumption can also be termed product fossil footprint (PFF) or “burden”. It is an example for an environment parameter. The PFF can be expressed as “lower heating value” (MJ) per kilogram of a material, or it can be expressed as a number of methane equivalents (kg CH4e) per kilogram of material. However, the environment parameter may also refer to a Product Carbon Footprint (PCF), energy consumption, water consumption, crude oil consumption. Moreover, also other parameters like labor, e.g., person hours associated with producing a product, social burdens, e.g., injuries and / or accidents associated with the production of a product, and other products characteristics that can be measured and calculated can also be determined.

[0043] A chemical reaction is a process in which one or more substances, called reactants, are transformed into one or more different substances, called products. Chemical recipes or material ledgers or bills of materials (BOMs) in an enterprise resource planning system can include a target product or main product as GR (Goods Receipt), byproducts as BY and reactants or input materials as pre-products as Gl (Goods Issued). The list of pre-products can be normalized to 100 UoM (Units of Measurement), e.g. 100 kilograms of the main product (GR). Each material, be it GR, Gl or BY can have an identifier (ID). The identifier can be related to the material alone, but it also can contain information on additional information, like the originating production process and / or the site of the production. The materials, be it GR, Gl or BY figuring in a BOM can be provided with a quantity, e.g. kilogram or volume such as Nm3.

[0044] Being used for establishing production processes and planning, data from BOMs of own company driven processes are always up-to-date and regularly reviewed and validated, hence are of good quality and trustworthy. Such data imply a high level of confidence in the accuracy and reliability. They are considered “reasonable assurance” quality data with a greater emphasis on accuracy and completeness and are considered reliable for decision-making and drawing conclusions.

[0045] Each production process can run on a defined plant, for instance, controlled by an ERP system. The resources used in the production can be called “burden”, and can be personnel, energy consumptions, capacities etc. Burdens with an environmental impact can be quantified as environment parameters. However, normally a BOM does not show the real physical world, they only connect pre-products to products. So, a chemical reaction can take place in two or more different steps, but can be shown in one BOM only.

[0046] For determining an environmental impact of a product back to its roots, BOMs of respective pre-products are advantageously normalized to 100 UoM of final product. A mass balancing approach can be applied for determining environment parameters, like the petrochemical feedstock demand. In this case the pre-products can be dismantled to the starting petrochemical materials crude oil, coal and natural gas, no matter if the company itself is producing the pre-product or it is buying it from a vendor. BOMs of pre-products can then be used to calculate petrochemical feedstock demand for pre-products.

[0047] The environment parameter such as the petrochemical feedstock demand for pre-products can also be obtained, for instance, by using a recipe of the same chemical substance publicly available, using data provided from an external data provider or, by determining a feedstock demand by using literature data of a confident data source. For determining BOMs based on a recipe or other information indicating a chemical processes stoichiometric relations of chemical reactions can be utilized. For example, known molecular weights of substances can be utilized. Chemical reactions often follow integer molar ratios of substances. This is because chemical reactions involve the rearrangement of atoms or integer numbered aggregates of atoms in reactants to form products, and atoms combine in whole number ratios to form molecules or compounds. The integer molar ratios of substances in a chemical reaction can be represented by balanced chemical equations. In a balanced chemical equation, the number of atoms of each element in the reactants is equal to the number of atoms of the same element in the products, ensuring that the law of conservation of mass is obeyed. The coefficients in front of the chemical formulas in the equation represent the molar ratios of the substances involved in the reaction.

[0048] Since industrial chemical processes may deviate from a 100% idealized turnover, it can be advantageous to consider the yields of each reactant in a chemical reaction. It is also advantageous to consider the concentration of reactants. Further, some materials, for instance, with negligible commercial value such as air or water, may be omitted from BOMs. The literature shows that the yields of large-scale industrial processes are higher than 95%, and that these yields increase due to decades of experience and the forces of global competition. Next to the reactants in a chemical reaction, BOMs may contain solvents, catalysts and other auxiliaries as pre-products, as well as output materials. When the output is lower than the input materials a loss of the respective material can be assumed, and its petrochemical feedstock demand can be included in the overall analysis.

[0049] A problem in determining an environment parameter of a product for improving the environment impact is that often only inconsistent information of poor quality is directly available and determining the environment impact is often resource intensive and cumbersome. This can be overcome by self-creating BOMs of products utilizing the available information thus improving the consistency and quality of the environment impact determination of a product. Still, creating and calculating a feedstock demand as an example for the burden of a material from a self-created BOM is a time-consuming process, for example, if choices from more than thousand pre-product sources may have to be taken.

[0050] In this context the invention provides self-created BOMs and providing respective environment parameters based on the BOMs. For example, the method can guide an operator through the steps to determine the feedstock demand or another environment parameters of virtually any chemical product. Thus the method of the invention can provide guidance, improve consistency and quality, provide an auditable result and save time. An object of the invention is thus to structure and accelerate an environment parameter determination for complex chemical products. It can also be a task to make it easier for operating personnel to environment parameter requirements.

[0051] The method can use the product IDs of a product indicative of a recipe connected therewith as input. For example, to produce 1 mole of product TARGET with ID 0001 and molecular weight of MW0001 out of 1 mole of INPUT 471 1 with MW4711 and 1 mole of INPUT 4712 with MW4712, the recipe can look like this:

[0052] GR: 1 mole TARGET 0001

[0053] Gl: 1 mole Concentration / Yield INPUT 4711

[0054] 1 mole Concentration / Yield INPUT 4712

[0055] Further the concentration and yield can be taken into account. The BOM can then be generated by normalizing moles to 100 UoM. Normalized to 100 UoM TARGET gives the input ratios in the BOM as:

[0056] GR: MW0001 / MW0001 *100 [UoM] TARGET 0001

[0057] Gl: MW4711 / MW0001*Concentration / Yield [UoM] INPUT 4711

[0058] MW4712 / MW0001 Concentration / Yield [UoM] INPUT 4712

[0059] The pre-products used for INPUT 4711 and INPUT 4712 can also be derived from their recipes, for instance, stored in a database of an ERP-system. In an formula the resulting calculation of an overall PPF for the product can look like:

[0060] Moreover, the generating of the BOM can comprise additional options. For example, a search function can be provided. In this case the method can comprise providing based on the digital representation of a product, e.g. a name of the material (Gl or GR), or ID or CAS or EINECS number as input, a list of product IDs with information on respective quantities produced, raw materials used, process ID and site of process, eventually other sites of processes as output.

[0061] Further, information on the data quality, in particular, the data quality of the environment parameters can be provided and taken into account in the selection process. For example, a list of the environment parameters can be provided that contains information indicative of data quality, i. e. whether the data shown is from an internal or an external source, whether it is 4-eyes-validated data, whether it comes from a large production process, often considered more stable and optimized, or a small, often less efficient, operation, whether it comes from a mature and optimized or a recent, potentially unstable, process, whether it comes from an external service provider with or without quality management system or accreditation, whether data quality qualifies for “reasonable assurance” statements or lower quality level. Such quality related information may be summarized in a quality score, like a 1 to 5 star rating scala, or it may come with detailed numbers. It can help to guide respective selection decisions.

[0062] Moreover, in a case that a byproduct (BY) is formed next to the main product (GR), the method can also comprise determining a quantity and environment parameter of the byproduct. The environment parameter, for example, the feedstock demand, of a byproduct can be deducted from the environment parameter of the main product. Preferably, no environment parameters are determined for byproducts that are considered “loss”. For example, an environment parameter, e.g. feedstock demand, of the byproduct can be determined by a) querying the lookup-table, b) setting up an individual calculation using literature data and the determined BOM, and / or c) using an allocation rule, e.g. allocating of input feedstock demand by mass of GR / BY amounts formed. In case the byproduct is a solvent of unchanged quality, e. g. methanol, butanol or mixtures thereof with water, solvent losses can be accounted for by reducing the yield of the solvents.

[0063] Further, the method can comprise comparing a result of a generated BOM with eventual data provided from an external data provider. The comparison can then comprise validating the generated BOM or providing an operator a possibility to choose which BOM is utilized for the further steps. Moreover, a generated BOM can be also validated by other means, for instance, by another operator. A validated BOM can then be stored on a respective database for future utilization and / or can be implemented into an ERP-system for production of the product.

[0064] The method can also comprise providing an operator a possibility to amend or add, e.g. by a free-text documentation, any useful assumptions, literature, information etc., to the generated BOM, wherein the amendments or additions are time stamped for auditing purposes.

[0065] In the following an example is provided on how a generated BOM can be utilized for selecting respective pre-product sources. For example, to produce 1 mole of product Melamin with ID 0002 and molecular weight of 126 g / mol, and 6 moles of ammonia, ID 4714, molecular weight of 17 g / mol as byproduct out of 6 moles of Urea ID 4713 with molecular weight 60, a yield of 95%, the recipe can look like this: GR: 1 mole Melamin TARGET 0002

[0066] BY: 6 moles Ammonia, Byproduct 4714

[0067] Loss: Difference: Offgas, containing NH3, CO2 and others

[0068] Gl: 6 / 95% = 6,3 moles Urea, INPUT 4713 The BOM can then be generated based on the recipe and the determined pre-products according to the above method by scaling to 100 UoM in a first step leading to:

[0069] GR: 100 kg Melamin TARGET 0002

[0070] BY: 81 kg Ammonia, Byproduct 4714

[0071] Loss: 201 kg Gl: 301 kg Urea, INPUT 4713

[0072] Based on the generated BOM the respective environment parameters can be determined, for instance, to propose choices for the sources of the materials. Optionally also quality data can be provided to facilitate the choices. A respective list representation can then be for Ammonia, ID 4714 as pre-product:

[0073] Data taken from public information by different producers and sources as examples without physical meanings

[0074] For “urea” or “ID 4713” or “CAS 57-13-6” as pre-product input the resulting list can be:

[0075] Based on the information provided by the list can be utilized for selecting respective preproduct sources. For example, the selection can be based on the environment parameter of the final product when utilizing pre-products from respective sources. For instance, if an operator or an automatic algorithm selects in the above example option 4 for ammonia, and option 2 for urea. The feedstock demand for the target Melamin can then be determined as:

[0076] 301*0,3 - 81*0,54 = 47,1 per 100 kg -> 0,47 per kilogram of Melamin

[0077] Based on such calculations the best sources for the final product with respect to one or more goals can be determined.

[0078] The invention can relate to a computer-implemented method for calculating the petrochemical feedstock demand of chemical products, where the chemical products are produced by a common chemical process, the method comprising a) providing input material data associated with the input material to an operating system of the chemical production network and b) providing structure and guidance to select the most appropriate data. Other variations to the disclosed embodiments can be understood and effected by those skilled in the art in practicing the claimed invention, from a study of the drawings, the disclosure, and the appended claims.

[0079] For the processes and methods disclosed herein, the operations performed in the processes and methods may be implemented in differing order. Furthermore, the outlined operations are only provided as examples, and some of the operations may be optional, combined into fewer steps and operations, supplemented with further operations, or expanded into additional operations without detracting from the essence of the disclosed embodiments. In the claims, the word "comprising" does not exclude other elements or steps, and the indefinite article "a" or "an" does not exclude a plurality.

[0080] A single unit or device may fulfill the functions of several items recited in the claims. The mere fact that certain measures are recited in mutually different dependent claims does not indicate that a combination of these measures cannot be used to advantage.

[0081] Procedures like the receiving of digital representations, the deriving of pre-products, the generating of a BOM, the determining of environment parameters, the generating of control data, etc. performed by one or several units or devices can be performed by any other number of units or devices. These procedures can be implemented as program code means of a computer program and / or as dedicated hardware.

[0082] A computer program product may be stored / distributed on a suitable medium, such as an optical storage medium or a solid-state medium, supplied together with or as part of other hardware, but may also be distributed in other forms, such as via the Internet or other wired or wireless telecommunication systems.

[0083] Any units described herein may be processing units that are part of a classical computing system. Processing units may include a general-purpose processor and may also include a field programmable gate array (FPGA), an application specific integrated circuit (ASIC), or any other specialized circuit. Any memory may be a physical system memory, which may be volatile, non-volatile, or some combination of the two. The term “memory” may include any computer-readable storage media such as a non-volatile mass storage. If the computing system is distributed, the processing and / or memory capability may be distributed as well. The computing system may include multiple structures as “executable components”. The term “executable component” is a structure well understood in the field of computing as being a structure that can be software, hardware, or a combination thereof. For instance, when implemented in software, one of ordinary skill in the art would understand that the structure of an executable component may include software objects, routines, methods, and so forth, that may be executed on the computing system. This may include both an executable component in the heap of a computing system, or on computer- readable storage media. The structure of the executable component may exist on a computer-readable medium such that, when interpreted by one or more processors of a computing system, e.g., by a processor thread, the computing system is caused to perform a function. Such structure may be computer readable directly by the processors, for instance, as is the case if the executable component were binary, or it may be structured to be interpretable and / or compiled, for instance, whether in a single stage or in multiple stages, so as to generate such binary that is directly interpretable by the processors. In other instances, structures may be hard coded or hard wired logic gates, that are implemented exclusively or near-exclusively in hardware, such as within a field programmable gate array (FPGA), an application specific integrated circuit (ASIC), or any other specialized circuit. Accordingly, the term “executable component” is a term for a structure that is well understood by those of ordinary skill in the art of computing, whether implemented in software, hardware, or a combination. Any embodiments herein are described with reference to acts that are performed by one or more processing units of the computing system. If such acts are implemented in software, one or more processors direct the operation of the computing system in response to having executed computer-executable instructions that constitute an executable component. Computing system may also contain communication channels that allow the computing system to communicate with other computing systems over, for example, network. A “network” is defined as one or more data links that enable the transport of electronic data between computing systems and / or modules and / or other electronic devices. When information is transferred or provided over a network or another communications connection, for example, either hardwired, wireless, or a combination of hardwired or wireless, to a computing system, the computing system properly views the connection as a transmission medium. Transmission media can include a network and / or data links which can be used to carry desired program code means in the form of computer-executable instructions or data structures and which can be accessed by a general-purpose or specialpurpose computing system or combinations. While not all computing systems require a user interface, in some embodiments, the computing system includes a user interface system for use in interfacing with a user. User interfaces act as input or output mechanism to users for instance via displays.

[0084] Those skilled in the art will appreciate that at least parts of the invention may be practiced in network computing environments with many types of computing system configurations, including, personal computers, desktop computers, laptop computers, message processors, hand-held devices, multi-processor systems, microprocessor-based or programmable consumer electronics, network PCs, minicomputers, mainframe computers, mobile telephones, PDAs, pagers, routers, switches, datacenters, wearables, such as glasses, and the like. The invention may also be practiced in distributed system environments where local and remote computing system, which are linked, for example, either by hardwired data links, wireless data links, or by a combination of hardwired and wireless data links, through a network, both perform tasks. In a distributed system environment, program modules may be located in both local and remote memory storage devices. Those skilled in the art will also appreciate that at least parts of the invention may be practiced in a cloud computing environment. Cloud computing environments may be distributed, although this is not required. When distributed, cloud computing environments may be distributed internationally within an organization and / or have components possessed across multiple organizations. In this description and the following claims, “cloud computing” is defined as a model for enabling on-demand network access to a shared pool of configurable computing resources, e.g., networks, servers, storage, applications, and services. The definition of “cloud computing” is not limited to any of the other numerous advantages that can be obtained from such a model when deployed. The computing systems of the figures include various components or functional blocks that may implement the various embodiments disclosed herein as explained. The various components or functional blocks may be implemented on a local computing system or may be implemented on a distributed computing system that includes elements resident in the cloud or that implement aspects of cloud computing. The various components or functional blocks may be implemented as software, hardware, or a combination of software and hardware. The computing systems shown in the figures may include more or less than the components illustrated in the figures and some of the components may be combined as circumstances warrant.

[0085] Any reference signs in the claims should not be construed as limiting the scope.

[0086] The invention refers to a method for controlling and / or monitoring a production of a product. From a digital representation ofthe product, pre-products are derived. A BOM forthe chemical product is generated based on a recipe and the derived pre-products. Based on the BOM, forthe pre-product environment parameters for product sources of a pre-product are determined. The BOM and the determined environment parameters for the respective preproducts are provided for controlling and / or monitoring a production of the chemical product.

Claims

Claims:

1. Computer-implemented method for controlling and / or monitoring a production of a chemical product, wherein the method comprises: receiving a digital representation associated with the chemical product indicative of a chemical recipe of the chemical product, deriving from the digital representation, chemical pre-products utilized in the chemical recipe for producing the chemical product, generating a bill of materials for the chemical product based on the recipe and the derived chemical pre-products, determining, based on the bill of materials, for the derived chemical pre-prod- uct environment parameters for one or more product sources of a respective pre-product, wherein the environment parameters are associated with an impact of a production process of the chemical product on an environment, and providing the bill of materials and the determined environment parameters for the respective pre-products for controlling and / or monitoring the production of the chemical product.

2. A method according to claim 1 , wherein the method further comprises generating control data for controlling and / or monitoring the production of the chemical product based on the bill of materials and the determined environment parameters for the respective pre-products.

3. The method according to claim 2, wherein the generating of the control data comprises selecting a product source for at least one of the derived chemical pre-prod- ucts based on the determined environment parameters and further based on a predetermined environment goal, wherein the control data is then generated based on the selected product source for the pre-product.

4. The method according to any of claims 2 and 3, wherein generating the control data comprises determining an environment parameter of the chemical product based on the respective environment parameters of the pre-products in dependency of theproduct source and generating control data by selecting a combination of product sources for the pre-products resulting in an environment parameter of the chemical product fulfilling a predetermined environmental goal.

5. The method according to any of the proceeding claims, wherein the determining of the environment parameters for one of the pre-products comprises accessing a database and receiving the environment parameters for the pre-product of one or more product sources from the database storing for a plurality of chemical pre-products environment parameters associated with one or more source specific characteristics, if the environment parameters of the pre-products are already stored.

6. The method according to any of the proceeding claims, wherein the environment parameters comprise a petrochemical feedstock demand.

7. The method according to any of the proceeding claims, wherein the determining of the environment parameters further comprises determining a data quality for a respective environment parameter based on one or more quality factors, wherein the providing of the bill of materials and the determined environment parameters further comprises providing the determined data quality.

8. The method according to claim 7, wherein the method further comprises generating control data for controlling and / or monitoring the production of the chemical product based on the bill of materials, the determined environment parameters for the respective pre-products and the determined data quality.

9. The method according to any of claims 7 and 8, wherein the quality factors comprise at least one of a source, a utilized quality assurance process, a size of a production process, a size of a respective production operation, a utilized quality management system, an accreditation, and a data provider.

10. A production control method for producing of a chemical product, wherein the production control method comprises: performing a method according to any of claims 2, 3, 4 and 8 to generate control data, andimplementing the control data for controlling and / or monitoring the production of the product during the production of the chemical product.1 1. An apparatus for controlling and / or monitoring a production of a chemical product comprising one or more processors configured to perform a method comprising: receiving a digital representation of the chemical product indicative of a chemical recipe of the chemical product, deriving from the digital representation, chemical pre-products utilized in the chemical recipe for producing the chemical product, generating a bill of materials for the chemical product based on the recipe and the derived chemical pre-products, determining, based on the bill of materials, for the derived chemical pre-prod- uct environment parameters for one or more product sources of a respective pre-product, wherein the environment parameters are indicative of an impact of a production process of the chemical product on the environment, and providing the bill of materials and the determined environment parameters for the respective pre-products for controlling and / or monitoring the production of the chemical product.

12. A production control system for producing a chemical product, wherein the production control system comprises one or more processors configured to perform a method comprising: performing a method according to any of claims 2, 3, 4 and 8 to generate control data, and implementing the control data for controlling and / or monitoring the production of the product during the production of the chemical product.

13. A computer program product for controlling and / or monitoring a production of a chemical product, wherein the computer program product causes an apparatus according to claim 11 to carry out the method according to any of claims 1 to 9, when executed by the apparatus.

14. A computer program product for producing a chemical product, wherein the computer program product causes an apparatus according to claim 11 to carry out the method according to claim 10, when executed by the apparatus.

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