Active chemical substance inventory management

Abstract

The present invention relates to a computer-implemented method for managing an activity-based chemical substance preparation, comprising (i) preferably receiving input data via an input unit (10) at least one storage segment data defined by at least temperature and storage duration and an initial chemical activity value of the chemical substance preparation; (ii) determining, specifically calculating, a remaining activity value of the chemical substance preparation based on the storage segment data and the initial chemical activity value via a processing unit (20); (iii) preferably providing the remaining activity value of the chemical substance preparation via an output unit (30); and (iv) managing the chemical substance preparation based on the remaining activity value of step (iii), wherein the management preferably comprises at least one of: - preferably providing a dosage recommendation based on the remaining activity value of the chemical substance preparation via the output unit (30); - providing a remaining shelf life index of the chemical substance preparation based on the remaining activity value of the chemical substance preparation; - automatically adjusting the dosage of the chemical substance preparation by controlling a dosing device; and / or - initiating an order for a batch of chemical substance preparations if the remaining activity value indicates that the total chemical activity in the chemical substance preparation is below a predetermined threshold. The present invention also relates to an apparatus for activity-based management of chemical substance formulations, comprising: - an input unit (10) configured to receive data input, preferably a user interface, wherein the data input includes storage segment data defined by at least temperature and duration and an initial chemical activity value of the chemical substance formulation; - a processing unit (20), preferably a processing unit including at least one processor, specifically configured by programming to determine, specifically calculate, the remaining activity value of the chemical substance formulation based on the storage segment data and the initial chemical activity value; and - an output unit (30) configured to output the remaining activity value of the chemical substance formulation to a user and / or a data interface; and a system including the apparatus. The present invention further relates to methods, computer programs, data carriers, and uses related to the above-described methods, apparatus, and systems.

Description

Technical Field

[0001] This invention relates to a computer-implemented method for managing an activity-based chemical substance formulation, comprising (i) preferably receiving input data via an input unit, including at least one storage segment data defined by at least temperature and storage duration, and an initial chemical activity value of the chemical substance formulation; (ii) determining, specifically calculating, a remaining activity value of the chemical substance formulation based on the storage segment data and the initial chemical activity value via a processing unit; (iii) preferably providing the remaining activity value of the chemical substance formulation via an output unit; and (iv) managing the chemical substance formulation based on the remaining activity value of step (iii), wherein the management preferably includes at least one of: - preferably providing a dosage recommendation based on the remaining activity value of the chemical substance formulation via an output unit; - providing a remaining shelf life index of the chemical substance formulation based on the remaining activity value of the chemical substance formulation; - automatically adjusting the dosage of the chemical substance formulation by controlling a dosing device; and / or - initiating an order for a batch of chemical substance formulations if the remaining activity value indicates that the total chemical activity in the chemical substance formulation is below a predetermined threshold. The present invention also relates to an apparatus for activity-based management of chemical substance formulations, comprising: - an input unit configured to receive data input, preferably a user interface, wherein the data input includes storage segment data defined by at least temperature and duration, and an initial chemical activity value of the chemical substance formulation; - a processing unit, preferably including at least one processor, specifically programmed to determine, specifically calculate, the remaining activity value of the chemical substance formulation based on the storage segment data and the initial chemical activity value; and - an output unit configured to output the remaining activity value of the chemical substance formulation to a user interface and / or a data interface; and a system including the apparatus. The present invention further relates to methods, computer programs, data carriers, and uses related to the above-described methods, apparatus, and systems. Background Technology

[0002] The deactivation and degradation of chemical substances can be caused by a variety of physical and chemical factors and conditions, including but not limited to temperature, humidity, pH, radiation (such as sunlight and artificial light), corrosion, friction, the amount of oxygen present, and the amount of water present.

[0003] Nevertheless, chemicals degrade during storage, particularly under conditions different from recommended storage, especially at temperatures above the recommended storage temperature. Furthermore, especially on an industrial scale, chemical products may be exposed to adverse storage conditions during transport and / or storage (e.g., unplanned lengthy customs processes, cooling technology failures, unplanned disruptions to the logistics chain). In all these cases, the only way to determine whether a product is still marketable or usable is to retest its activity. However, the associated problem is that warehouses are often not equipped with such facilities, and staff are not qualified to perform sample testing. Since a product can still be used even if the initially specified minimum activity is not reached, it is desirable that the remaining activity of the chemical formulation is knowable or predictable, depending on storage conditions, if an excess dose defined compared to the original formulation can be applied. Summary of the Invention

[0004] Therefore, there is a need in the art to provide reliable means and methods for the management of activity-based chemical substance formulations. In particular, there is a need to provide means and methods that at least partially avoid the disadvantages of the prior art as described above.

[0005] This problem is addressed by methods, apparatus, systems, and uses that have the features of the independent claims. Preferred embodiments that can be implemented in isolation or in any combination are set forth in the dependent claims.

[0006] Therefore, the present invention relates to a computer-implemented method for the management of chemical substance formulations based on activity, comprising:

[0007] (i) Receive input via an input unit at least one storage segment data defined by at least temperature and storage duration and an initial chemical activity value of the chemical substance preparation;

[0008] (ii) The remaining activity value of the chemical substance formulation is specifically calculated by the processing unit based on the storage segment data and the initial chemical substance activity value;

[0009] (iii) Preferably, the residual activity value of the chemical preparation is provided via an output unit; and

[0010] (iv) Manage the chemical substance formulation based on the remaining activity value from step (iii).

[0011] The method of the present invention may include steps other than those explicitly mentioned above. For example, further steps may involve, for instance, specific steps of managing chemical preparations, preferably as indicated herein in the claims and / or embodiments, or combinations of such steps. Preferably, the method includes, preferably prior to performing steps (ii) and (iii), an automatic comparison step, wherein the comparison step includes comparing temperature and / or storage duration values ​​with corresponding predefined values, wherein steps (ii) and (iii) are performed based on the results of the comparison step, preferably wherein steps (ii) and (iii) are performed only when the temperature and / or storage duration exceeds the corresponding predefined value. Preferably, the method is used in any process that utilizes the activity of a specified chemical substance, such as for the dosage of a chemical substance, for example in biochemical or chemical production processes, in crop protection and fertilization, in seed treatment, in cleaning processes (e.g., in washing machines, dishwashers, hard surface cleaners, or industrial washing machines), in food (e.g., milk or meat) processing, in animal feed processing, in biofuel production, in leather production, in textile production, in the pulp and paper industry, in beverage production, in chemical production processes, in water treatment, and / or in human and veterinary fields, etc.

[0012] Furthermore, this method can be performed prior to the step of establishing a chemical substance stability model, for example by a method for providing a stability model of a chemical substance formulation, comprising, for example, the following steps: (I) storing aliquots of a chemical substance solution at at least three different values ​​of at least one storage parameter, preferably storage temperature; (II) determining the residual chemical substance activity in the aliquots at at least two different time points after the start of storage; (III) modeling the different time points and the storage parameter values ​​into a stability model, preferably based on the Arrhenius equation and / or the Weibull model, preferably as specified below; and thus (IV) providing the stability model. Furthermore, data from the stability model can be provided in a database, preferably tangibly embedded in a data carrier, including an identification code for at least one chemical substance formulation and at least the parameters assigned to it for determining the residual activity value of the chemical substance formulation. As those skilled in the art will understand, the above-described method for providing a stability model preferably precedes the computer-implemented method for activity-based chemical substance formulation management, and is also preferably executed only once to establish the model, and preferably includes storing the required parameters in the aforementioned database.

[0013] Referring to the computer implementation aspects of the present invention, one or more, preferably all, of the method steps of the method according to one or more embodiments disclosed herein can be performed using a computer or computer network. Therefore, any method step typically involving providing and / or manipulating data can be performed using a computer or computer network. Generally, these method steps can include any method steps, typically in addition to those requiring manual work, such as providing samples and / or performing certain aspects of actual measurements of the activity of chemical substances.

[0014] Specifically, what is further disclosed here is:

[0015] A computer or computer network including at least one processor, wherein the processor is adapted to perform a method according to one of the embodiments described in this specification.

[0016] A computer-loadable data structure is adapted to perform a method according to one of the embodiments described in this specification when the data structure is executed on a computer.

[0017] A computer program, wherein the computer program is adapted to perform a method according to one of the embodiments described in this specification when the program is executed on a computer.

[0018] A computer program includes program components for performing a method according to one of the embodiments described in this specification when the computer program is executed on a computer or computer network.

[0019] A computer program includes a program component according to the foregoing embodiments, wherein the program component is stored on a computer-readable storage medium.

[0020] A storage medium wherein a data structure is stored on the storage medium, and wherein the data structure is adapted to perform a method according to one of the embodiments described herein after being loaded into the main memory and / or working memory of a computer or computer network.

[0021] A computer program product having program code components, wherein if the program code components are executed on a computer or on a computer network, the program code components may be stored or stored on a storage medium for performing a method according to one of the embodiments described in this specification.

[0022] The apparatus and method according to the invention have several advantages over known methods for managing active chemical substance formulations. Preferably, the use of a computer-implemented method, for example, via a network to automatically acquire data from storage segments, allows for the analysis of large amounts of complex input data and can provide fast, reliable, and accurate results.

[0023] As used below, the terms “have,” “contain,” or “include,” or any of their grammatical variations, are used in a non-exclusive manner. Thus, these terms can refer either to a situation where no other features exist in the entity described in this context besides those introduced by these terms, or to a situation where one or more other features exist. For example, the statements “A has B,” “A contains B,” and “A includes B” can all refer to a situation where no other elements exist in A besides B (i.e., A consists solely of B), or a situation where entity A contains one or more other elements besides B, such as element C, elements C and D, or even other elements.

[0024] Furthermore, as used below, the terms “preferred,” “more preferably,” “most preferably,” “particularly,” “more particularly,” “specifically,” “more specifically,” or similar terms are used in combination with optional features without limiting further possibilities. Therefore, features introduced by these terms are optional features and are not intended to limit the scope of the claims in any way. As those skilled in the art will recognize, the invention can be practiced by using alternative features. Similarly, features introduced by “in the embodiments” or similar expressions are intended to be optional features, without limiting further embodiments of the invention, without limiting the scope of the invention, and without limiting the possibility of combining features introduced in this way with other optional or non-optional features of the invention.

[0025] As used herein, unless otherwise stated, the term "about" refers to an indication value with technical precision generally accepted in the relevant field, preferably involving an indication value ±20%, more preferably ±10%, and most preferably ±5%. Furthermore, the term "substantially" indicates the absence of deviations affecting the indication result or use, i.e., potential deviations will not cause the indication result to deviate from the specified value by more than ±20%, more preferably ±10%, and most preferably ±5%. Therefore, "substantially composed of" means including the specified component but excluding other components, except for materials present as impurities, unavoidable materials present due to the process used to provide the component, and components added for purposes other than achieving the technical effects of the invention. For example, compositions defined using the phrase "substantially composed of" encompass any known and acceptable additives, excipients, diluents, carriers, etc. Preferably, a composition substantially composed of one set of components will contain less than 5% by weight, more preferably less than 3%, even more preferably less than 1%, and most preferably less than 0.1% of unspecified components.

[0026] As used herein, the term "chemical substance" includes, but is not limited to, any type of chemical substance having the activity specified below. Preferably, a chemical substance is a compound. A compound is a chemical substance composed of a number of identical molecules (or molecular entities) that are composed of atoms from more than one element bonded together by chemical bonds. Preferably, a compound is a molecule. More preferably, a compound is an organic molecule.

[0027] As described herein, the “activity” of a chemical substance can be any type of chemical, biochemical, and / or biological activity, including, for example, catalytic activity. As those skilled in the art will understand, the term activity can refer to a specific activity, i.e., activity per unit mass, such as units / mg of the chemical substance or units / molar of the chemical substance. However, activity can be volumetric activity, i.e., activity per volume of the chemical substance solution, such as units / mL of solution; furthermore, activity can also be absolute activity, i.e., activity contained in a given formulation (e.g., units). As those skilled in the art will understand, a decrease in activity is preferably a decrease in specific activity; preferably, this will be associated with a decrease in absolute activity when the dosage remains constant; and, also with a decrease in volumetric activity when the dilution remains constant. Therefore, if the total amount of the formulation and / or dilution remains unchanged, a decrease in activity can be determined as total activity, volumetric activity, or specific activity. Preferably, activity is determined as specific activity and / or absolute activity, more preferably as specific activity. Accordingly, the “initial chemical activity value” is the activity value of a chemical preparation determined at or before the start of storage, preferably before the first storage period; more preferably determined shortly before the start of storage, for example, up to 10 days before the start of storage, preferably up to 5 days before the start of storage, more preferably up to 2 days before the start of storage, and most preferably up to 1 day before the start of storage. The means and methods for determining the initial chemical activity value are known to those skilled in the art. Preferably, the initial chemical activity value is determined by a assay or rapid analytical tool for testing the activity of the chemical substance. Preferably, the chemical activity value is determined by measuring certain physicochemical parameters (such as pH). Similarly, accordingly, the term “residual activity value” as used herein refers to the activity value of a chemical preparation determined at or after the end of storage, preferably after the final storage period; more preferably, the residual activity value is determined shortly before deciding and / or applying at least one regulatory measure specified elsewhere herein, for example, up to 10 days before deciding and / or applying at least one regulatory measure, preferably up to 5 days, more preferably up to 2 days, and most preferably up to 1 day. The means and methods for determining the residual activity value are described below and in examples.

[0028] As used herein, the term "chemical formulation" includes, but is not limited to, any type of formulation containing at least one active chemical substance. Therefore, the formulation can be liquid or solid, and can be a solution, emulsion, suspension, sol, gel, or solid. Preferably, the formulation is a solution, emulsion, or suspension, more preferably a solution. Preferably, the formulation contains other compounds besides the chemical substance, particularly buffer compounds, salts, stabilizers, solvents, etc. Also preferably, the chemical formulation is a chemical solution, preferably an aqueous solution, more preferably a buffer solution. Therefore, it is preferable that the chemical formulation further contains water. The chemical formulation may include more than one chemical substance and / or more than one activity, i.e., it may include multiple chemical substances and / or activities that may be affected differently by storage conditions. Preferably, in this case, management measures are based on the chemical substance and / or activity exhibiting the strongest reduction in activity; more preferably, management measures are based on the activity exhibiting the strongest reduction in this case.

[0029] As used herein, the term "chemical substance preparation management" refers to any measures relating to the further use of a chemical substance preparation, and the term "activity-based" indicates that the decision on further measures is made taking into account the activity of the chemical substance preparation, particularly the residual activity specified below. Depending on the residual activity, the management of a chemical substance preparation may include planned use, use at a modified dose (e.g., at a higher volume to compensate for loss of volumetric activity), or recommendation of such use at a higher dose for different purposes (e.g., for purposes that allow for lower specific activity and / or volumetric activity), readjustment of residual shelf-life indicators (e.g., expiry date or optimal use date), or even possibly disposal and / or return of the chemical substance preparation to the manufacturer. Furthermore, management may include ordering additional and / or fresh batches of the chemical substance preparation, for example, if it is determined that the absolute activity of the received batch is too low for the planned purpose. Additionally, management may include initiating quality control measures suitable for preventing further reduction in activity in subsequent batches, such as improvements to transport conditions (particularly transport duration and / or transport temperature), and, for example, packaging improvements or including pre-decontamination steps and / or protective measures before transport. In a preferred embodiment, chemical substance preparation management is the management of chemical substance preparations that have been exposed to multiple, i.e., preferably at least two, more preferably at least three, or even more preferably at least five, different storage sections at least at different temperatures.

[0030] As used herein, the term "storage segment" refers to any sub-segment of the storage history of a chemical preparation. Preferably, a storage segment is a transport segment, such as storage at the manufacturer's location, transport by ship, vessel and / or aircraft, storage at customs, and / or storage at the recipient's location. However, a storage segment can also be a temperature segment, i.e., preferably a segment that affects the chemical preparation at a substantially constant temperature over a period of time. Preferably, the transport segment is associated with the temperature segment. In a preferred embodiment, the storage segment is not temperature-controlled, is temperature-controlled within a specific target range, or is controlled to, for example, not exceed a predetermined reference value. Thus, preferably, in at least one storage segment, the temperature affecting the chemical preparation during the said time period is not controlled. More preferably, in at least two, even more preferably at least three, even more preferably at least five, and most preferably all storage segments, the temperature of the chemical preparation affecting the said time period is not regulated. Even more preferably, the chemical preparation is not cooled and / or heated during at least one, preferably at least two, even more preferably at least three, even more preferably at least five, and most preferably all storage segments.

[0031] Therefore, as used herein, the term "storage segment data" refers to data assigned to a specific storage segment. Preferably, the storage segment data includes at least data on the duration and temperature of the storage segment. Measures and devices, particularly suitable sensors, for determining the temperature acting on a particular object (such as a chemical preparation) and its duration are known in the art. Therefore, the storage segment data is preferably determined based on sensor data. Preferably, during at least one storage segment, preferably throughout the entire storage period, sensor data is recorded using a sensor adjacent to or within the chemical preparation. Also preferably, the sensor is located in the same storage space as the chemical preparation and / or attached to the packaging, tray, or shell of the container of the chemical preparation; preferably in this case, the sensor data is corrected by calculating the temperature within the chemical preparation, preferably by taking into account thermal conductivity, particularly based on the mass and heat capacity of the chemical preparation, specifically by one or both of the receiving unit and processing unit specified below. More preferably, sensor data is received from at least one sensor located within the chemical preparation by one or both of the receiving unit and processing unit. Preferably, the storage segment data is determined and provided semi-quantitatively or quantitatively, more preferably quantitatively. Semi-quantitative determination and provision of storage segment data may include reporting temperature and / or duration as categories, such as low (e.g., <15°C), medium (15°C ≤ temperature ≤ 35°C), and high (>35°C) temperatures, and durations, such as short (<1 hour), medium (1 hour ≤ duration ≤ 1 day), and long (>1 day) durations. Quantitative determination and provision of storage segment data preferably includes reporting temperature and / or duration at an appropriate scale, such as preferably a 1°C temperature scale and a 1-minute or 1-hour duration scale. As understood by those skilled in the art, for long (preferably >5 minutes, >15 minutes, or >30 minutes) storage segments, it is preferable to determine and report the average temperature. Preferably, storage segment data may also be determined by identifying alternative markers associated with the temperature and duration of the storage segment, such as using a temperature-sensitive dye that changes color with increasing temperature and / or duration, or, in the case where the chemical formulation contains more than one activity, using one activity as an alternative marker for one or more activities contained in the formulation.

[0032] As used herein, the term "input data" is a broad term and will be given its common and customary meaning to those skilled in the art, and is not limited to a specific or customary meaning. The term preferably refers at least to stored segment data and initial chemical activity values ​​as specified in the text. Preferably, input data includes additional data, preferably data for identifying chemical formulations and / or providing basic parameters and identifiers suitable for a stability model of the chemical formulation under discussion. Therefore, where the Arrhenius equation specified below will be used as the chemical stability model, parameters A0, k0, and E are preferably provided. a' As input data; or preferably, when the Weibull model is to be used as a chemical substance stability model, parameters A0, k0, and E are preferably provided. a' The input data includes n as input parameters. As those skilled in the art will understand, the input data may also include equations of the stability model itself, preferably including all basic parameters. However, it is also contemplated that the stability model (preferably including chemical formulation-specific parameters) be included in the device for implementing the method, for example, in a memory unit operatively connected to the processing unit; as those skilled in the art will understand, where the device includes models and / or parameters for more than one chemical formulation, the input data preferably includes an identifier of the chemical formulation that enables the processing unit to use the correct stability model and parameters. In a preferred embodiment, the input data further includes a temperature parameter that varies over time. Thus, in a preferred embodiment, the input data includes storage segment data from multiple, preferably at least two, more preferably at least three, and even more preferably at least five different storage temperatures, and more preferably the storage segment data from said different storage segments includes a temperature parameter that varies over time.

[0033] As used herein, the term "input unit" includes, but is not limited to, any item or element that forms the boundary of a device configured for transmitting information. In particular, an input unit may be configured to transmit information to a computing device, such as a computer, for receiving information. An input unit is preferably a separate unit configured to receive information or transmit information to a computing device, such as one or more of the following: an interface, particularly a network interface and / or a data interface; a keyboard; a terminal; a touchscreen; or any other input device that a person skilled in the art deems suitable. More preferably, an input unit includes or is configured to transmit or exchange information as specified below.

[0034] As used herein, the term "output unit" includes, but is not limited to, any item or element that forms the boundary of a device configured for transmitting information. In particular, an output unit may be configured to transmit information from a computing device (e.g., a computer), such as for sending or outputting information, for example, to another device or user. An output unit is preferably a separate unit configured to output or transmit information from a computing device, such as one or more of the following: an interface, specifically a network interface and / or a data interface; a screen, printer, or touchscreen, or any other output device that a technician deems suitable. More preferably, an output unit includes or is configured to transmit or exchange information as specified below.

[0035] Preferably, the input unit and output unit are configured as at least one or at least two separate data interfaces; that is, data transmission connections are preferably provided, such as wireless transmission, internet transmission, Bluetooth, NFC, inductive coupling, etc. As an example, the data transmission connection may be or may include at least one port, including one or more of a network or internet port, a USB port, and a disk drive. The input unit and / or output unit may also be at least one network interface.

[0036] As used herein, the term "processing unit" is a broad term and will be given its common and conventional meaning to those skilled in the art, and is not limited to a particular or custom meaning. The term may specifically refer to, but is not limited to, any logic circuit configured to perform operations of a computer or system, and / or generally refers to a device or unit thereof configured to perform computational or logical operations. A processing unit may include at least one processor. In particular, a processing unit may be configured to process basic instructions that drive a computer or system. As an example, a processing unit may include at least one arithmetic logic unit (ALU), at least one floating-point unit (FPU), such as a math coprocessor or a number coprocessor, multiple registers, and memory, such as a cache. In particular, a processing unit may be a multi-core processor. A processing unit may include a central processing unit (CPU) and / or one or more graphics processing units (GPUs) and / or one or more application-specific integrated circuits (ASICs) and / or one or more tensor processing units (TPUs) and / or one or more field-programmable gate arrays (FPGAs), etc. A processing unit may be configured to preprocess input data. Preprocessing may include at least one filtering process for the input data to meet at least one quality criterion. For example, input data may be filtered to remove missing variables. Preferably, the input data can be compared with at least one predefined threshold (e.g., threshold temperature) to determine whether method step (ii) needs to be performed. Preferably, the processing unit is configured to perform the determination, preferably calculation, of the remaining chemical activity as specified elsewhere herein.

[0037] Methods for determining the remaining activity value of a chemical formulation based on stored segment data and initial chemical activity values ​​are known in principle in the art. Preferably, the determination is based on previously established experimental data regarding the decrease in activity of the chemical formulation under discussion with temperature and / or time. Preferably, the experimental data is condensed into a chemical stability model. More preferably, the experimental data is modeled into at least two chemical stability models, the prediction accuracy of the two models is compared, and the model that provides an accurate prediction of the stability of the chemical formulation under discussion is selected for the determination step of the computer-implemented method for activity-based management of chemical formulations, i.e., preferably step (ii) of the method.

[0038] Preferably, the model for chemical substance stability includes, more preferably, the Arrhenius equation; therefore, the stability model preferably includes equation (I):

[0039]

[0040] It has the following definitions:

[0041] -A(t,T) = the remaining chemical activity after storage time t at temperature T;

[0042] -A0 = Initial chemical activity;

[0043] -t = time, i.e., the storage duration at temperature T;

[0044] -T = Storage temperature (in Kelvin)

[0045] -R = 8.314 J / (K mol), which is the universal gas constant;

[0046] -E a = Activation energy

[0047] -k0 = Frequency factor

[0048] -T ref = The reference temperature of the frequency factor k0.

[0049] Preferably, T ref This can be, for example, arbitrarily set to a value of 318.15 K (45°C), and has no effect on fitting or prediction. More preferably, the parameters indicated in bold in formula (I) (i.e., A0, k0, and E) a The parameters indicate the fitting parameters. More preferably, if experimental data for only a single temperature are provided, the activation energy E cannot be estimated. a In this case, E can be formally defined. a =0, so that the obtained A(t,T) is independent of T.

[0050] In storage scenarios with a non-constant, i.e., time-varying temperature T, model equation (I) is generalized to:

[0051]

[0052] More preferably, the chemical substance stability model includes, more preferably, at least one Weibull-type equation, and even more preferably, at least one temperature-dependent Weibull-type equation. Even more preferably, the stability model includes, more preferably, a Weibull model, and even more preferably, a temperature-dependent Weibull model.

[0053] In a preferred embodiment, the stability model includes a time-varying temperature parameter T(τ), preferably incorporating the effects of time-varying temperature into the model. Accordingly, the stability model preferably (i) can predict degradation under time-varying storage temperatures, preferably in the case that at least one storage segment is a storage segment in which the storage temperature is uncontrolled; (ii) uses a single set of parameter values ​​only for all temperatures of all storage segments; and / or (iii) can use experimental data with non-constant temperature profiles to build a stability model for the enzyme of interest.

[0054] Therefore, the stability model preferably includes equation (II):

[0055]

[0056] Among them are definitions that are the same as those in Formula (I) and the additional definitions above:

[0057] n = Weibull parameter.

[0058] Preferably, T ref This can be, for example, arbitrarily set to a value of 318.15 K (45°C), and has no effect on fitting or prediction. More preferably, the parameters indicated in bold in formula (II) (i.e., A0, k0, E) a' (and n) indicate the fitting parameters. It is also preferable that if only experimental data for a single temperature are provided, the activation energy E cannot be estimated. a In this case, E can be formally defined. a =0 makes the obtained A(t,T) independent of T.

[0059] In the case of a storage scenario with a non-constant, i.e., time-varying temperature T, model equation (II) is generalized as follows:

[0060]

[0061] As those skilled in the art will understand, other chemical substance stability models may be used.

[0062] Advantageously, in the basic work it was found that the residual activity of chemical formulations after storage can be accurately predicted by using chemical stability models, and the management of chemical formulations can be adjusted accordingly. Preferably, it was found that all Weibull-type degradation models in the literature only involve fixed temperatures, and the advantages of using temperature-dependent extensions are: (i) temperature-dependent models allow for the prediction of degradation under storage temperatures that vary over time, which is particularly advantageous in transport scenarios without strict temperature control; (ii) the above models are advantageous even under time-constant temperatures because they only require a single set of parameter values ​​for all temperatures, unlike temperature-independent models, which require a separate set of parameters for each temperature value of interest; therefore, temperature-dependent models require fewer experimental data points to reliably fit the model parameters for use in scenarios with time-constant (but variable) temperatures; and (iii) experiments with non-constant temperature curves can be used for parameter identification.

[0063] The above definitions apply mutatis mutandis to the following. Further additional definitions and explanations below also apply to all embodiments described in this specification, with necessary modifications.

[0064] The present invention also relates to an apparatus for activity-based chemical substance formulation management, comprising:

[0065] - An input unit configured to receive data input, preferably a user interface, wherein the data input includes storage segment data defined by at least temperature and duration, and the initial chemical activity value of the chemical preparation;

[0066] - A processing unit, preferably comprising at least one processor, specifically configured by programming to determine, in particular, the remaining activity value of the chemical substance formulation based on storage segment data and initial chemical substance activity values; and

[0067] - Output unit, which is configured to output the remaining activity value of the chemical substance formulation to the user and / or data interface.

[0068] As used herein, the term "device" refers to a component system that includes at least the aforementioned components operatively linked to each other to allow determination. The method of the present invention disclosed above describes typical input and output units and components for performing determination, particularly processing units. How these components are operatively linked will depend on the type of components included in the device. Those skilled in the art will readily recognize how these components are linked. Preferably, the component comprises a single device. A typical device is one that can be used without the specific knowledge of a skilled technician, particularly a handheld device including executable code, especially for performing determinations as specified elsewhere herein. The results can be output as raw data requiring interpretation, for example, provided by a technician. However, more preferably, the output of the device is processed, i.e., evaluated raw data whose interpretation does not require a technician. Also preferably, some functions of activity-based chemical substance formulation management can be performed automatically, i.e., preferably without user interaction, such as adjusting the dosage of the chemical substance formulation if the remaining activity value indicates that the total chemical activity in the chemical substance formulation is below a predetermined threshold, or initiating an order for a batch of chemical substance formulations. Further typical devices include the aforementioned units, particularly the input unit, processing unit, and output unit, according to the method of the present invention.

[0069] The device's input unit can be configured to retrieve input data from a local storage device (such as a USB storage device or a sensor that stores segment data during storage and / or transmission). However, the input device can also receive input data from an external data storage component, for example, via a data connection such as the Internet, or directly from the sensor.

[0070] The device is preferably a handheld device or any type of computing device with the specified features. However, the device may also be a device configured to utilize a chemical preparation, more preferably a washing machine, dishwasher, industrial washing machine, food (e.g., milk or meat) processing machine, animal feed processing machine, biofuel production machine, leather production machine, textile production machine, pulp and paper machine, beverage production machine, chemical production machine, chemical processing machine, or agricultural machine (e.g., tractor). Preferably, the device configured to utilize a chemical preparation further includes: a container unit configured to store the chemical preparation; and a dosing unit configured to dose the chemical preparation contained in the container unit based on a residual activity value determined by the processing unit during a processing or production cycle.

[0071] In addition to the chemical substance formulation management measures specified above, the device is preferably configured to further perform at least one of the following:

[0072] - Download relevant information, including quality information, regulatory information, safety data and / or technical documents;

[0073] - Ordering chemical preparations; and / or

[0074] - Provide user feedback, including usability, information content, and / or chemical formulation results.

[0075] The present invention also relates to a system for providing an activity-based chemical substance inventory management system for chemical substance formulations, comprising:

[0076] -The apparatus according to the invention; and

[0077] - A web server configured to interact with users via web pages and / or applications served by the web server;

[0078] The system is configured to provide a graphical user interface (GUI) to users via web pages and / or applications.

[0079] As used herein, the term "system" is a broad term and will be given its common and conventional meaning to those skilled in the art, and is not limited to a particular or customary meaning. The term includes, but is not limited to, any setup having at least two interactive components. Specifically, the term can include any type of system comprising the specified components. Preferably, the device included in the system is the device specified above. Preferably, the device is a computing device including a data interface as an input unit and as an output unit. Thus, the device preferably included in the system is preferably configured to receive input data, for example, from an external data storage component or directly from a sensor via a data connection such as the Internet.

[0080] The system is configured to output residual chemical activity values ​​to an external data storage component and / or processing device, preferably a handheld device or remote computing device, via a web server. The web server is configured to interact with the user via a webpage provided by the web server and / or via an application, wherein the system is configured to provide a graphical user interface (GUI) to the user through the webpage and / or application. Therefore, preferably, the server is configured to provide a GUI to the user through a webpage and / or application. The term "graphical user interface," as known to those skilled in the art, refers to a user interface that allows a user to interact with an electronic device (particularly a device or other computing device) through visual indicators rather than text-based user interactions (such as typed commands or text navigation). Furthermore, the term "application," abbreviated as "application" or "App," is also referred to by those skilled in the art as computer executable code, particularly software programs that provide a graphical user interface for the functions of a computing device or a specific application of the computing device. Preferably, the application is executable code that preferably opens a webpage served by a device as specified elsewhere herein on a handheld device.

[0081] As those skilled in the art will understand from this specification, a web server can therefore provide the residual activity value of a chemical preparation; however, a web server can also provide all the parameters necessary to determine the residual activity of the chemical substance. Therefore, the web server preferably provides at least one of the following services to the user:

[0082] - Storage segment data defined by at least temperature and duration, and the initial chemical activity value of the chemical preparation;

[0083] - Parameters required to determine (preferably as specified in the stability model above) the residual activity value of the chemical substance formulation and the initial chemical activity value of the chemical substance formulation; and

[0084] - The residual activity value of the chemical substance preparation, which is preferably determined according to the method of the present invention.

[0085] The present invention also relates to a computer program comprising instructions which, when executed by an apparatus of the present invention, particularly by a processor of the apparatus, and / or by a system of the present invention, cause the apparatus and / or system to perform the method of the present invention.

[0086] The present invention also relates to a computer-readable storage medium including instructions that, when executed by an apparatus and / or a system according to any of the present invention, cause the apparatus and / or system to perform the method of the present invention.

[0087] As used herein, the terms "computer-readable data carrier" and "computer-readable storage medium" can specifically refer to non-transitory data storage components, such as hardware storage media on which computer-executable instructions are stored. Computer-readable data carriers or storage media can specifically be or can include storage media such as random access memory (RAM) and / or read-only memory (ROM).

[0088] The present invention also relates to the use of the computer-implemented method according to the invention and / or the chemical preparation determined by the method according to the invention in any processing or production machinery (including, for example, washing machines or agricultural machinery), preferably for determining the dosage of the chemical preparation; and the use of the computer-implemented method according to the invention in industrial applications, such as industrial cleaning applications, crop protection and fertilization applications.

[0089] The present invention further relates to a method for manufacturing a product comprising a chemical substance having a predetermined activity, the method comprising the steps of the activity-based chemical substance management method of the present invention and the further step of automatically adjusting the dosage of the chemical substance based on the remaining activity value of the chemical substance.

[0090] As used herein, the term "product containing a chemical preparation" is a broad term and will be given its common and customary meaning to those skilled in the art, without limitation a particular or customary meaning. In particular, the term includes any type of product containing a chemical preparation, preferably containing a predefined chemical activity. Preferably, the product is for household or industrial cleaning applications, more preferably a cleaning agent or a component thereof.

[0091] In view of the above, the following embodiments are specifically envisioned:

[0092] Example 1. A computer-based method for managing chemical substance formulations based on activity, comprising:

[0093] (i) Preferably, input data, including at least one storage segment data defined by at least temperature and storage duration, and the initial chemical activity value of the chemical substance preparation, is received via an input unit;

[0094] (ii) The remaining activity value of the chemical substance formulation is specifically calculated by the processing unit based on the storage segment data and the initial chemical substance activity value;

[0095] (iii) Preferably, the residual activity value of the chemical preparation is provided via an output unit, and

[0096] (iv) Manage the chemical substance formulation based on the remaining activity value from step (iii).

[0097] Example 2. The computer implementation method according to Example 1, wherein step (iv) includes preferably providing a dosage recommendation based on the residual activity value of the chemical substance formulation via an output unit.

[0098] Example 3. A computer-implemented method according to Example 1 or 2, wherein step (iv) includes providing a remaining shelf life index of the chemical preparation based on the remaining activity value of the chemical preparation.

[0099] Example 4. A computer-implemented method according to any one of Examples 1 to 3, wherein step (iv) includes automatically adjusting the dosage of the chemical preparation by controlling a dosing device.

[0100] Example 5. A computer-implemented method according to any one of Examples 1 to 4, wherein step (iv) includes issuing an order for a batch of chemical preparations if the remaining activity value indicates that the total chemical activity in the chemical preparation is below a predetermined threshold.

[0101] Example 6. A computer implementation method according to any one of Examples 1 to 5, wherein at least one storage segment data is determined based on sensor data.

[0102] Example 7. The computer implementation method according to Example 6, wherein sensor data is received from a sensor adjacent to or within the chemical substance preparation during at least one storage segment, preferably throughout the entire storage period.

[0103] Example 8. The computer implementation method according to Example 7, wherein the sensor is located in the same storage space as the chemical substance preparation and / or attached to the packaging, tray or shell of the container of the chemical substance preparation.

[0104] Example 9. A computer implementation method according to any one of Examples 6 to 8, wherein sensor data is corrected by calculating the temperature within the chemical preparation, preferably by taking into account thermal conductivity, particularly based on the mass and heat capacity of the chemical preparation, specifically by one or both of the input unit and the processing unit.

[0105] Example 10. A computer-implemented method according to any one of Examples 6 to 9, wherein sensor data is received from at least one sensor located within a chemical substance preparation by one or both of a receiving unit and a processing unit.

[0106] Example 11. A computer-implemented method according to any one of Examples 6 to 10, wherein the method preferably includes an automatic comparison step before performing steps (ii) and (iii), wherein the comparison step includes comparing temperature and / or storage duration values ​​with corresponding predefined values, wherein steps (ii) and (iii) are performed based on the result of the comparison step, preferably wherein steps (ii) and (iii) are performed only if the temperature and / or storage duration exceeds the corresponding predefined value.

[0107] Example 12. An apparatus for managing chemical substance formulations based on activity, comprising:

[0108] - An input unit configured to receive data input, preferably a user interface, wherein the data input includes storage segment data defined by at least temperature and duration, and the initial chemical activity value of the chemical preparation;

[0109] - A processing unit, preferably a processing unit including at least one processor, specifically configured by programming to determine, specifically calculate, the remaining activity value of the chemical substance formulation based on storage segment data and initial chemical substance activity values ​​according to any one of Examples 1 to 11 or 22 to 25; and

[0110] - Output unit, which is configured to output the remaining activity value of the chemical substance formulation to the user and / or data interface.

[0111] Example 13. The apparatus according to Example 12 is further configured to perform at least one of the following:

[0112] - The value of the remaining activity of the chemical substance formulation is preferably printed via the output unit;

[0113] - The remaining shelf life value of the chemical preparation is determined by the processing unit and output via the output unit;

[0114] - The dosage instruction for the chemical substance preparation is determined by the processing unit and output via the output unit; and / or

[0115] - If the remaining activity value indicates that the total chemical activity in the chemical preparation is below a predetermined threshold, an order for an additional batch of the chemical preparation is automatically generated.

[0116] Example 14. The apparatus according to Example 13 is further configured as follows:

[0117] - Download relevant information, including quality information, regulatory information, safety data and / or technical documents;

[0118] - Ordering chemical preparations; and / or

[0119] - Provide user feedback, including usability, information content, and / or chemical formulation results.

[0120] Example 15. The apparatus according to any one of Examples 12 to 14, wherein the apparatus is agricultural machinery and further comprises:

[0121] - A container unit configured to store chemical preparations; and

[0122] - Dosing unit, which is configured to dose the chemical formulation contained in the container unit based on the residual activity value determined by the treatment unit during the crop protection application cycle or fertilization cycle.

[0123] Example 15a. The apparatus according to any one of Examples 12 to 14, wherein the apparatus is a washing machine and further comprises:

[0124] - A container unit configured to store chemical preparations; and

[0125] - Dosing unit, which is configured to dose the chemical formulation contained in the container unit based on the residual activity value determined by the processing unit during the washing cycle.

[0126] Example 16. A system for providing an activity-based chemical substance inventory management system for chemical substance formulations, comprising:

[0127] -The apparatus according to any one of embodiments 12 to 15a; and

[0128] - A web server configured to interact with users via web pages provided by the web server and / or via applications;

[0129] The system is configured to provide a graphical user interface (GUI) to users via web pages and / or applications.

[0130] Example 17. The system according to Example 16, wherein the network server provides the user with at least one of the following services:

[0131] - Storage segment data defined by at least temperature and duration, and the initial chemical activity value of the chemical preparation;

[0132] - Parameters required to determine the residual activity value and the initial chemical activity value of the chemical preparation; and

[0133] - The residual activity value of the chemical substance formulation, which is preferably determined according to any one of Examples 1 to 11 or 24 to 27.

[0134] Example 18. A computer program comprising instructions which, when executed by any of the apparatuses of Examples 12 to 15a, specifically by the processor of the apparatus, and / or by any of the systems of Examples 16 or 17, cause the apparatus and / or the system to perform any of the methods of Examples 1 to 11 or 24 to 27.

[0135] Example 19. A computer-readable storage medium comprising instructions that, when executed by the apparatus of any one of Examples 12 to 15a and / or the system of any one of Examples 16 or 17, cause the apparatus and / or the system to perform the method of any one of Examples 1 to 11 or 24 to 27.

[0136] Example 20. Use of the residual activity value of the chemical substance preparation determined by the computer implementation method according to any one of Examples 1 to 11 and / or by the method according to any one of Examples 1 to 11 or 24 to 27 in a washing machine, preferably for determining the dosage of the chemical substance preparation.

[0137] Example 21. Use of the residual activity value of the chemical substance preparation determined by the computer implementation method according to any one of Examples 1 to 11 or 24 to 27 and / or the method according to any one of Examples 1 to 11 in agricultural machinery, preferably for determining the dosage of the chemical substance preparation.

[0138] Example 22. Use of the computer-implemented method according to any one of Examples 1 to 11 in industrial applications, preferably in biochemical or chemical production processes, in crop protection and fertilization, in seed treatment, in laundry and cleaning processes (e.g., in washing machines, dishwashers, or industrial washing machines), in food (e.g., milk or meat) processing, in animal feed processing, in biofuel production, in leather production, in textile production, in the pulp and paper industry, in beverage production, in chemical production processes, in water treatment and / or in human and veterinary fields, etc.

[0139] Example 23. A method for manufacturing a product comprising a chemical substance having a predetermined activity, comprising the steps of the method described in any one of Examples 1 to 11 and a further step of automatically adjusting a fixed dose of the chemical substance based on the residual activity value of the chemical substance.

[0140] Example 24. A computer-implemented method according to any one of Examples 1 to 11, wherein the chemical preparation is exposed to at least a plurality of different storage sections at different temperatures.

[0141] Example 25. A computer implementation method according to any one of Examples 1 to 11 or 24, wherein the temperature of at least one storage segment is uncontrolled.

[0142] Example 26. A computer-implemented method according to any one of Examples 1 to 11, 24 or 25, wherein in step (ii), the residual activity value of the chemical substance formulation is calculated based on a model including temperature parameters that vary over time.

[0143] Example 27. A computer implementation method according to any one of Examples 1 to 11 or 24 to 26, wherein the model includes at least one temperature-dependent Weibull-type equation.

[0144] All disclosures in all references cited in this specification, and all disclosures specifically mentioned in this specification, are incorporated herein by reference. Attached Figure Description

[0145] Figure 1 Equipment / System

[0146] Figure 2 : Fit chemical activity data to the Weibull model; x-axis: time; y-axis: storage temperature; residual activity is shown in grayscale shaded.

[0147] Figure 3 Exemplary embodiment of a web-based user interface for predicting the activity of remaining chemical substances.

[0148] Figure 4 An exemplary storage / transportation process in which the remaining chemical activity values ​​have been assigned. Detailed Implementation

[0149] The following examples are for illustrative purposes only. In any case, they should not be construed as limiting the scope of the invention.

[0150] Example 1:

[0151] like Figure 1 The diagram illustrates a system 100 for managing an inventory of chemical substances based on their activity. System 100 includes an apparatus 110 for managing the inventory of chemical substances based on their activity, and further includes a web server 140 configured to interact with users via a webpage served by a web server and / or via an application. Apparatus 110 includes an input unit 10, a processing unit 20, and an output unit 30. In system 100, the web server 140 can communicate with the input unit 10 and / or the output unit 30.

[0152] The device 110 includes at least one processing unit 20, such as a processor, microprocessor, or computer system, particularly for executing logic in a given algorithm. The device 110 can be configured to perform and / or execute at least one computer program of this specification. The processing unit 30 may include at least one processor. Specifically, the processing unit 30 may be configured to process basic instructions that drive a computer or system. As an example, the processing unit 30 may include at least one arithmetic logic unit (ALU), at least one floating-point unit (FPU), such as a math coprocessor or a number coprocessor, multiple registers, and memory, such as a cache. In particular, the processing unit 30 may be a multi-core processor. The processing unit 30 can be configured for machine learning. The processing unit 30 may include a central processing unit (CPU) and / or one or more graphics processing units (GPUs) and / or one or more application-specific integrated circuits (ASICs) and / or one or more tensor processing units (TPUs) and / or one or more field-programmable gate arrays (FPGAs), etc.

[0153] The device includes at least one communication interface, preferably an output unit 30, configured to output data. The communication interface can be configured to transfer information from a computing device (e.g., a computer), such as sending or outputting information, for example, to another device. Alternatively or additionally, the communication interface can be configured to transfer information to a computing device, such as a computer, for example, to receive information; i.e., the communication interface can be an input unit 10. The communication interface can specifically provide components for transmitting or exchanging information. In particular, the communication interface can provide data transmission connectivity, such as Bluetooth, NFC, inductive coupling, etc. As an example, the communication interface can be or may include at least one port, including one or more of a network or internet port, a USB port, and a disk drive. The communication interface can be at least one network interface. Input data includes storage segment data as specified above.

[0154] Processing unit 20 can be configured to preprocess input data. Preprocessing unit 20 may include a filtering process for input data that meets at least one quality criterion. Processing unit 20 is configured to determine the activity of at least one remaining chemical substance, preferably as specified in further examples above and below herein.

[0155] The network server 140 is configured to provide a GUI for the device 110. Therefore, the network server can exchange data with the output unit 30, for example, for displaying said data on the GUI. However, the network server 140 can also exchange data with the device's input units, such as information about chemical stability models using and / or inputting initial chemical activity values.

[0156] Example 2:

[0157] Chemical formulations intended for industrial applications (e.g., crop protection or detergent purposes) were stored at different temperatures for different periods. The remaining activity values ​​were fitted to a Weibull model (…). Figure 2 The specific parameters of the model obtained for a specific chemical substance formulation are as follows:

[0158] A0 = 99.5%

[0159] k0 = 0.0376 days -1

[0160] E a =182.1kJ / mol

[0161] n = 1.15

[0162] T ref = 318.15K (45℃)

[0163] Example 3:

[0164] The network interface used for user interaction can be configured as follows: Figure 3 As illustrated, this webpage allows selection between chemical substance stability models, shows the fit of residual activity data to the model, and allows selection of storage temperature and storage duration. As will be understood, multiple storage segments can also be included in this web interface.

[0165] Example 4:

[0166] Figure 4 Exemplary storage curves for the chemical formulation of Example 1 are shown, along with residual chemical activity values ​​calculated using the Weibul model based on data from Example 2. The degradation is more pronounced in high-temperature or longer-duration storage periods compared to short-term and / or cold storage periods. Reference symbols:

[0167] 10 Input Units

[0168] 20 processing units

[0169] 30 Output Units

[0170] 100 System

[0171] 110 device

[0172] 140 network servers

Claims

1. A computer-based method for managing chemical substance formulations based on their activity, comprising: (i) Preferably, input data, including at least one storage segment data defined by at least temperature and storage duration, and the initial chemical activity value of the chemical preparation, are received via input unit (10); (ii) The remaining activity value of the chemical substance formulation is specifically calculated by the processing unit (20) based on the storage segment data and the initial chemical substance activity value; (iii) Preferably, the residual activity value of the chemical substance preparation is provided via the output unit (30), and (iv) Managing the chemical substance formulation based on the remaining activity value from step (iii), wherein the management preferably includes at least one of the following: -Preferably, a dosage recommendation is provided via output unit (30) based on the remaining activity value of the chemical substance formulation; - Based on the remaining activity value of the chemical substance formulation, provide an indicator of the remaining shelf life of the chemical substance formulation; - The dosage of the chemical preparation is automatically adjusted by controlling a dosing device; and / or - If the remaining activity value indicates that the total chemical activity in the chemical preparation is below a predetermined threshold, an order for a batch of chemical preparations is generated.

2. The computer implementation method according to claim 1, wherein, The data in the at least one storage segment is determined based on sensor data.

3. The computer implementation method according to claim 2, wherein, During at least one storage period, preferably throughout the entire storage period, the sensor data is received from a sensor immediately adjacent to or within the chemical preparation.

4. The computer implementation method according to claim 3, wherein, The sensor is located in the same storage space as the chemical preparation and / or attached to the packaging, tray, or shell of the container of the chemical preparation.

5. The computer-implemented method according to any one of claims 2 to 4, wherein, The sensor data is calibrated by calculating the temperature within the chemical preparation, preferably by taking into account thermal conductivity, particularly based on the mass and heat capacity of the chemical preparation, specifically by one or both of the input unit and the processing unit; or wherein the sensor data is received from at least one sensor located within the chemical preparation by one or both of the receiving unit and the processing unit.

6. The computer-implemented method according to any one of claims 1 to 5, wherein, The enzyme preparation is exposed to multiple different storage sections at at least different temperatures.

7. The computer-implemented method according to any one of claims 1 to 6, wherein, The temperature of at least one storage segment is uncontrolled.

8. The computer-implemented method according to any one of claims 1 to 7, wherein, In step (ii), the remaining activity value of the enzyme preparation is calculated based on a model that includes temperature parameters that vary over time.

9. The computer-implemented method according to any one of claims 1 to 8, wherein, The model includes at least one temperature-dependent Weibull-type equation.

10. An apparatus (110) for the management of an activity-based chemical substance formulation, comprising: - Input unit (10), configured to receive data input, preferably a user interface, wherein the data input includes storage segment data defined by at least temperature and duration and the initial chemical activity value of the chemical preparation; - A processing unit (20), preferably a processing unit including at least one processor, specifically configured by programming to determine, specifically calculate, the remaining activity value of the chemical substance preparation based on the storage segment data and the initial chemical substance activity value, preferably according to any one of claims 1 to 9; as well as - Output unit (30), which is configured to output the remaining activity value of the chemical substance preparation to the user and / or the data interface.

11. The apparatus of claim 10, further configured to perform at least one of the following: - The value of the remaining activity value of the chemical substance preparation is preferably printed out via the output unit; - The remaining shelf life value of the chemical substance preparation is determined by the processing unit and output via the output unit; - The dosage instruction for the chemical substance preparation is determined by the processing unit and output via the output unit; and / or If the remaining activity value indicates that the total chemical activity in the chemical preparation is below a predetermined threshold, an order for an additional batch of the chemical preparation is automatically generated.

12. The apparatus of claim 11, further configured as follows: - Download relevant information, including quality information, regulatory information, safety data and / or technical documents; - Ordering chemical preparations; and / or - Provide user feedback, including usability, information content, and / or chemical formulation results.

13. The apparatus according to any one of claims 10 to 12, wherein, The apparatus is a processing or production machine and further includes: - A container unit configured to store chemical preparations; and - A dosing unit configured to dose the chemical preparation contained in the container unit based on the residual activity value determined by the processing unit during a processing or production cycle.

14. A system (100) for providing an activity-based chemical substance inventory management system for chemical substance formulations, comprising: - The apparatus (110) according to any one of claims 10 to 13; as well as - A web server (140) configured to interact with a user via web pages served by the web server and / or via an application; The system is configured to provide a graphical user interface (GUI) to the user via the webpage and / or the application.

15. The system according to claim 14, wherein, The network server provides the user with at least one of the following services: - Storage segment data defined by at least temperature and duration, and the initial chemical activity value of the chemical preparation; - Parameters required to determine the residual activity value of a chemical substance formulation and the initial chemical activity value of the chemical substance formulation; as well as - The residual activity value of the chemical substance preparation is preferably determined by the method according to any one of claims 1 to 5.

16. A computer program comprising instructions that, when executed by the apparatus of any one of claims 10 to 13, specifically by the processor of the apparatus, and / or by the system of any one of claims 14 or 15, cause the apparatus and / or the system to perform the method of any one of claims 1 to 9.

17. A computer-readable storage medium comprising instructions that, when executed by the apparatus of any one of claims 10 to 13 and / or the system of any one of claims 14 or 15, cause the apparatus and / or the system to perform the method of any one of claims 1 to 9.

18. The use of the residual activity value of the chemical preparation determined by the computer implementation method according to any one of claims 1 to 9 and / or by the method according to any one of claims 1 to 9 in a processing or production machine, such as agricultural machinery or a washing machine, preferably for determining the dosage of the chemical preparation.

19. Use of the computer-implemented method according to any one of claims 1 to 9 in industrial applications, preferably in biochemical or chemical production processes, in crop protection and fertilization, in seed treatment, in laundry processes, in food processing, in animal feed processing, in biofuel production, in leather production, in textile production, in the pulp and paper industry, in beverage production, in water treatment and / or in human and veterinary fields, etc.

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