Fragrance formulation / composition from target time odor profile

Abstract

In order to provide a more reliable process for producing a fragrance product, a computer-implemented method (100) for generating a formulation profile for a fragrance product having a target-time fragrance profile, the fragrance product comprising a fragrance composition having one or more fragrance raw materials, the computer-implemented method comprising the steps of: a) providing a target-time fragrance profile (110), the target-time fragrance profile comprising time-dependent percentage amounts of a plurality of fragrance groups over a predetermined time period indicative of a desired evaporation behavior of each fragrance group in the fragrance composition; b) for each fragrance group, providing one or more fragrance raw materials (120) having an olfactory contribution consistent with the respective fragrance group; and c) selecting at least one raw material from each fragrance group to provide a fragrance composition having an olfactory contribution consistent with the respective fragrance group. A computer-implemented method (100) is provided, comprising the steps of: forming (130) one or more formulations for a perfume product, each formulation including perfume composition data associated with perfume raw materials of the formulation; d) identifying (140) a time aroma profile for each formulation; e) identifying (150) a distance of each identified time aroma profile of the one or more formulations to a target time aroma profile of the perfume product; f) selecting (160) at least one formulation from the one or more formulations, the distance meeting a predefined criterion; and g) providing (170) a formulation profile of the at least one selected formulation that is suitable for use in manufacturing a perfume product.

Description

[Technical field]

[0001] The present invention relates to a computer-implemented method and apparatus for generating a recipe profile for a perfume product having a target time odor profile, a method and apparatus for monitoring the production of a perfume product, a method and apparatus for verifying the production of a perfume product, computer program elements and the use of recipe files. [Background technology]

[0002] Prior art perfume compositions are prepared from a set of different perfume raw materials known for their different olfactory properties. When creating a perfume, the perfumer selects and combines raw materials based on their olfactory properties and their relative proportions. This process is usually guided by the perfumer's experience, which allows him to form a reasonable mental impression of the odor of the composition. Summary of the Invention [Problem to be solved by the invention]

[0003] In order to provide a more reliable process for manufacturing perfume products, there may be a need to improve the generation of perfume product formulation profiles. [Means for solving the problem]

[0004] According to a first aspect of the present invention, there is provided a computer-implemented method (100) for generating a formulation profile for a perfume product having a target temporal odor profile, the perfume product comprising a perfume composition having one or more perfume raw materials and a matrix, the computer-implemented method comprising: a) providing a target time fragrance profile (110), the target time fragrance profile comprising time-dependent percentage amounts of a plurality of fragrance groups over a predetermined time period indicative of a desired evaporation behavior of each fragrance group in a fragrance composition; b) for each aroma group, providing (120) one or more perfume raw materials having an olfactory contribution that matches the respective aroma group; c) selecting at least one ingredient from each fragrance group to form one or more formulations of a perfume product (130), each formulation including perfume composition data associated with the perfume ingredients of the formulation; d) determining the time-aroma profile of each formulation (140); e) determining (150) the distance of the determined time-odor profile of each of the one or more formulations to a target time-odor profile of the perfume product; f) selecting (160) from the one or more recipes at least one recipe having a distance that meets a predefined criterion; g) providing a recipe profile (170) of at least one selected recipe that is suitable for use in the manufacture of a perfume product; Includes.

[0005] In other words, a computer-implemented method is proposed for determining a fragrance composition from a target-time fragrance profile. The target-time fragrance profile may comprise time-dependent percentage amounts of a plurality of fragrance groups in the gas phase and / or the condensed phase over a given time period. The target-time fragrance profile may comprise a plurality of evaporation regimes over a given time period. Each evaporation regime corresponds to a time segment in the given time period. Different time segments have different evaporation profiles and thus refer to evaporation regimes. The percentage amount of each fragrance group may be represented by an area in the evaporation regime, which may also be referred to as the olfactory area. An example of a target-time fragrance profile is shown in FIG. 4 and is discussed below.

[0006] From some perfume raw material descriptions, the odor groups and their contribution to the total odor perception are known and can be retrieved from databases. Such databases can be commercial databases such as ScenTree, Flavornet, GoodScents, SuperScent, Sigma-Aldrich, or internal databases. Such databases usually list the name and structure of the perfume raw material together with its main and sub odor groups and optional additional attributes, if available, such as molecular weight or boiling point.

[0007] For each fragrance group, a list of perfume raw materials may be retrieved from the database based on the description. One or more formulations may then be proposed by selecting perfume raw materials from the retrieved perfume raw materials. All perfume raw materials in a formulation may be defined by listing the perfume raw materials and defining the amount of each in the formulation.

[0008] The temporal aroma profile of the formulation or formulations is then identified, as will be explained below with particular reference to the example shown in FIG.

[0009] The distance of each of the identified time aroma profiles of one or more formulas to the target time aroma profile is identified. For example, the identified time aroma profile can be divided into multiple evaporation regimes similar to the target time state. The proportion amount of the aroma group in each evaporation regime of the identified time aroma profile can be compared with that of the target time aroma profile to identify the distance.

[0010] Then, at least one formula is selected from the one or more formulas that have a distance that meets the predefined criterion.In some examples, the predefined criterion can be a predetermined threshold.In some examples, the predefined criterion can be the selection of the formula that has the closest time aroma profile to the target time aroma profile.

[0011] Finally, at least one selected formulation is provided, which can be used to prepare a fragrance composition with a matrix (e.g. a solvent, a substrate or a mixture of a solvent and a substrate) or without any matrix (e.g. a perfume oil without a matrix such as ethanol / HO).

[0012] In some examples, the at least one selected formula may be provided to, for example, a graphical user interface, a printing unit that prints the at least one selected formula, and / or a storage unit that stores the at least one selected formula.

[0013] In some examples, a control file may be generated based on at least one selected formulation. The control file may be used to control the production of a fragrance composition.

[0014] The selected formulation may represent a fragrance composition with a desired time-odor profile. In this way, various fragrance raw materials can be objectively checked to verify customer requirements for olfactory properties, to verify the formulation before production / delivery, and to tailor the chemical product to the customer's needs. Thus, the evaluation does not depend on the subjective influence of the tester or other experimental data.

[0015] Further advantages of the proposed method may include one or more of the following: - Selected formulations can be used in scent design of consumer products, fine fragrances, perfumes and lifestyle products. - Selected formulations can be used for the perception, monitoring and elimination of malodours as well as for the masking of unpleasant odours. The proposed computer-implemented method may be suitable for tailoring the scent profile of a perfume product based on the needs of the customer. The proposed computer-implemented method can be used to exchange ingredients in fragrance products that are blocked due to competing intellectual property rights, regulatory issues in different countries or lack of resources. The proposed computer-implemented method may reduce development costs by providing perfume compositions with desired time-odor profiles, such that time-consuming and costly reassembly of perfume compositions may be significantly reduced.

[0016] According to one embodiment of the invention, the perfume product further comprises a matrix, and each formulation further comprises matrix data associated with the matrix.

[0017] In some examples, the matrix can include a solvent, which can be water, an alcohol such as ethanol, an oil, a surfactant, or a mixture thereof.

[0018] In some examples, the matrix can include a substrate, which can be selected from skin, fabric, paper, wood, plastic (polymers, plastic compositions, etc.), metal, or a composite material.

[0019] In some instances, the matrix may include a mixture of a solvent and a substrate.

[0020] Although they do not directly contribute to the olfactory impression of the perfume composition, the matrix can interact with the perfume composition through intermolecular interactions of the components of the matrix with the ingredients of the perfume composition, and thus can accelerate or slow down the evaporation of the different ingredients of the perfume composition (promotion and inhibition behavior), thereby changing the olfactory impression of the perfume composition. If a raw material that originally contributed to the matrix ends up contributing to the olfactory impression, it is classified as an olfactory perfume raw material and contributes to the perfume composition.

[0021] According to one embodiment of the present invention, the method further comprises the steps of: - receiving an actual performance characteristic of a perfume product produced according to the provided formulation profile, the actual performance characteristic being indicative of a time aroma profile of the produced perfume product; - determining the distance between the time aroma profile of the manufactured perfume product and a target time aroma profile; and - Providing an updated formulation profile for the fragrance product based on the distance.

[0022] In other words, the proposed formula can be objectively checked to determine whether there is a discrepancy between the calculated time-aroma profile of the proposed formula and the actual time-aroma profile of the manufactured perfume product, and if there is a discrepancy, the formula profile can be updated accordingly.

[0023] According to one embodiment of the present invention, steps c) to f) are performed in an iterative process to identify at least one recipe.

[0024] This is explained below with particular reference to the embodiment shown in FIGS.

[0025] According to one embodiment of the present invention, the target temporal aroma profile comprises a number of evaporation regimes over a given period of time, with proportional amounts of aromas in each of the plurality of evaporation regimes being defined.

[0026] An example of a target time odor profile is shown in FIG. 5 and described below.

[0027] According to one embodiment of the present invention, in step b), the plurality of perfume raw materials is improved by selecting perfume raw materials having specific performance properties including specific physical properties, specific chemical properties or a combination thereof.

[0028] The performance characteristics may relate to physical, chemical or physiochemical characteristics. The performance characteristics may relate to olfactory characteristics. The performance characteristics may include one or more physical, chemical or physiochemical characteristics that are directly or indirectly related to the olfactory characteristics of the perfume product.

[0029] For example, multiple perfume raw materials may be modified by specifying one or more of the following properties: a particular vapor pressure, a particular odor intensity, a particular ClogP, and a particular dipole.

[0030] According to one embodiment of the present invention, in step b), a plurality of perfume raw materials is provided by including essential raw materials and / or excluding non-essential raw materials.

[0031] For example, it is possible to replace ingredients in fragrance products that are blocked due to competing intellectual property rights, regulatory issues in different countries, or lack of resources.

[0032] According to one embodiment of the present invention, step d) comprises d1) receiving 140a) a formulation including perfume composition data associated with one or more perfume raw materials of a perfume composition; d2) providing the vapor pressure of each flavor raw material based on the flavor raw material data (140b); and d3) determining a time-dependent interaction coefficient for each perfume raw material in the condensed phase of the perfume composition over a predetermined time period based on the perfume raw material data (140c); d4) generating a time evaporation profile for the fragrance product based on the provided vapor pressures and the identified time-dependent interaction coefficients (140d), the time evaporation profile relating to time-dependent quantities associated with the evaporation behavior of each fragrance raw material in the fragrance product over a predetermined time period (140d); d5) providing a generated time evaporation profile of the formulation (140e); and Further includes.

[0033] According to one embodiment of the present invention, the received formulation further comprises matrix data associated with the matrix. In step d3), time-dependent interaction coefficients of each perfume raw material in the condensed phase of the perfume composition in the matrix over a predetermined time period are determined based on the perfume raw material data and the matrix data.

[0034] By identifying the time-dependent interaction coefficients of each perfume raw material, the dynamic behavior of the perfume product, including interactions between different perfume raw materials and / or between perfume raw materials and optional matrix, is taken into account in generating the time evaporation profile. In this way, the main chemical and / or physical properties that determine the odor of the perfume product can be dynamically identified taking into account the correlation in a time-dependent manner. Such dynamic behavior affects the condensed phase so that the time evaporation profile changes.

[0035] The method for generating or predicting the time odor profile or time evaporation profile of a perfume composition or product can be based on quantum chemical calculations, which include the chemical interactions of the matrix, and allow the prediction of the chemical and olfactory behavior of new perfume raw materials or new matrices.The method thus provides an advantageous manufacturing aid that allows the adaptation of perfume compositions to various applications or the identification of possible malodors, by broadening the scope of objectively specifying the olfactory properties of perfume raw materials.

[0036] The generation of time evaporation profiles solves a major need in any industry where fragrance is concerned. Fragrances have been evaluated so far on a subjective human basis. Several humans smell the fragrance and give feedback. The subjective data can be made objective to some extent by statistical methods. However, such processes can only provide a certain degree of objectivity and are limited by the data generation via human perception. The method disclosed herein overcomes this drawback by using the physical and / or chemical properties of the fragrance composition, which are the main factors that affect the fragrance of the fragrance product. In this way, the chemical and / or physical properties of the fragrance composition and their dynamic behavior can be objectively quantified, solving a major need in the industry to objectively compare fragrance products and use it to monitor product quality in the manufacturing process or to control the manufacturing process to bring about expected results in terms of fragrance perception of the fragrance product.

[0037] In particular, monitoring and / or validation of perfume compositions is a key factor to ensure consistent quality of perfume products. The time evaporation profile of a perfume product or composition disclosed herein allows monitoring and / or control of the manufacturing process. Perfume products are highly susceptible to impurities that adversely affect the odor of the manufactured perfume product. The generated time evaporation profile allows for the first time to provide objective quality or performance parameters based on the chemical and / or physical properties of the perfume product that can be measured in the manufacturing process. Comparison of measured or generated time evaporation profiles or quantities derived therefrom not only allows quality control or more reliable manufacturing, but can also be extended through a feedback loop to adjust the manufacturing process as needed.

[0038] According to one embodiment of the present invention, time-dependent quantities related to the composition of the vapor phase and / or the condensed phase, the interaction coefficient of each perfume raw material, the vapor pressure of each perfume raw material or the evaporation behavior of each perfume raw material are determined in a time-dependent manner.

[0039] For example, the composition or amount of each perfume raw material in the vapor phase and the condensed phase at a first time point is determined. Based on the determined composition or amount of each perfume raw material in the vapor phase and the condensed phase, an interaction coefficient, a time-dependent quantity or a relative amount of each perfume raw material is determined.

[0040] Thus, after initial identification of the composition of the gas phase and the condensed phase, the interaction coefficient of each perfume raw material, the partial vapor pressure of each perfume raw material, the time-dependent quantity of each perfume raw material, and the proportion of each perfume raw material, the composition of the gas phase and the condensed phase, the interaction coefficient of each perfume raw material, the partial vapor pressure of each perfume raw material, the time-dependent quantity of each perfume raw material, or the proportion of each perfume raw material can be updated by evolving the composition of the gas phase and the condensed phase over time.In this way, the activity change of each perfume raw material can be taken into account as the mixture of the composition changes over time due to the separate evaporation of the raw materials into the gas phase.Such a time-varying condensed phase composition greatly affects the molecular interactions.This important fact is taken into account by updating the interaction coefficient of every raw material along the time axis.

[0041] In step d2), the vapor pressure of each perfume raw material can be determined at a specific temperature, pressure and relative humidity using the chemical potential of each perfume raw material in the condensed and gas phase. In other words, the vapor pressure of each neat perfume raw material can be calculated under specific conditions of temperature, pressure and / or relative humidity, typically applying ambient conditions of a temperature of 15-25°C, atmospheric pressure and a relative humidity of 40-60%. However, different conditions at higher or lower temperatures, pressures or relative humidity can also be applied. For example, the vapor pressure of each perfume raw material can be determined at a specific temperature, pressure and relative humidity using the chemical potential of each perfume raw material in the condensed and gas phase, obtained by COSMO-RS or COSMO-SAC.

[0042] In some examples, in step d5), the time evaporation profile is related to the time-dependent percentage amount of each perfume raw material in the vapor phase and / or condensed phase of the perfume composition in the matrix over a predetermined time period.

[0043] The generated time evaporation profile may be usable to control the quality of a perfume product in a manufacturing process and / or to verify the production of a perfume product based on at least one precursor, such as a new matrix component or perfume raw material, substrate, etc. The time evaporation profile may be used to monitor the quality of a perfume product in a manufacturing process and / or to verify the production quality of a perfume product based on at least one precursor and / or substrate. The validation of a perfume composition or product may be based on a time evaporation profile associated with at least one new precursor and / or at least one substrate. The generated time evaporation profile may be provided to validate and / or monitor a perfume product or composition with respect to performance characteristics. The generated time evaporation profile may be provided to validate and / or monitor a perfume product or composition with respect to performance characteristics. The generated time evaporation profile, when provided to a validation device, may be able to validate and / or monitor a perfume product or composition with respect to performance characteristics.

[0044] According to one embodiment of the present invention, the computer-implemented method further includes generating a control file based on a recipe profile of the at least one selected recipe, the control file being usable to control the production of a fragrance product.

[0045] The term "control file" is understood as any binary file, data, signal, identifier, code, image or any other machine-readable or machine-detectable element useful for controlling a machine or device, such as an apparatus for monitoring the production of the fragrance products described herein and an apparatus for verifying the production of the fragrance products.

[0046] For example, the control file may be used to control the dosing equipment shown in Figures 12 and 13 for dosing different components of the perfume production in the manufacturing process.

[0047] According to a second aspect of the present invention there is provided a method for monitoring the production of a perfume product, the method comprising: - providing a target time evaporation profile; - providing performance characteristics of a manufactured fragrance product having a formulation profile generated according to the method of the first aspect and any related examples; - comparing the performance characteristics to a target time evaporation profile to identify whether the manufactured fragrance product meets predetermined quality standards; Includes.

[0048] Comparison of the measured and generated time evaporation profiles or quantities derived therefrom not only enables quality control or more reliable manufacturing, but can also be extended via a feedback loop to adjust the manufacturing process as needed.

[0049] This is explained in more detail below, particularly with respect to the embodiment shown in FIGS.

[0050] According to a third aspect of the present invention there is provided a method for validating the production of a perfume product, the method comprising: - providing an existing time evaporation profile of a fragrance composition produced from the validated precursors (234); - generating (236) a recipe profile based on an existing time-evaporation profile according to the method of the first aspect and any associated examples, the recipe profile including a raw material identifier and associated characteristic data associated with at least one new precursor; - validating at least one new precursor by comparing performance characteristics of a fragrance product produced using the formulation profile and an existing time evaporation profile; Includes.

[0051] This is explained in more detail below, particularly with respect to the examples shown in FIGS.

[0052] According to another aspect of the present invention, there is provided an apparatus for generating a formulation profile of a perfume product having a target time fragrance profile, the perfume product comprising a perfume composition having one or more perfume raw materials and a matrix, the apparatus comprising one or more processing units configured to generate the formulation profile of the perfume product, the processing units comprising instructions that, when executed on the one or more processing units, perform the method steps according to the first aspect and any related examples.

[0053] According to another aspect of the present invention, there is provided an apparatus for monitoring production of a perfume product, the apparatus comprising one or more processing units configured to monitor the production, the processing units comprising instructions which, when executed on the one or more processing units, perform the method steps according to the second aspect and any associated examples.

[0054] According to another aspect of the present invention, there is provided an apparatus for verifying production of a fragrance product, the apparatus comprising one or more processing units configured to verify production of the fragrance product, the processing units comprising instructions which, when executed on the one or more processing units, perform the method steps according to the third aspect and any associated examples.

[0055] According to a further aspect of the invention there is provided a computer program element comprising instructions which, when executed by a processing unit, cause the processing unit to perform the steps of the method according to the first or second aspect and any associated examples.

[0056] According to another aspect of the invention there is provided use of a prescription profile generated by a method according to the first aspect and any associated examples for quality control and / or validation purposes.

[0057] The term "perfume composition" as used herein may refer to any type of composition containing multiple volatile raw materials that contribute to an olfactory impression, resulting from interaction with olfactory receptor cells in the olfactory epithelium of the nasal cavity of humans or animals. The olfactory impression may be a pleasant impression, where the odor is considered as a pleasant odor, or an unpleasant odor, where the odor is considered as a bad odor. An off-odor or off-flavor is an unintended odor. A perfume raw material contributes to the matrix when it is odorless (i.e. does not contribute to the olfactory impression).

[0058] The term "matrix" as used herein may refer to a substance that contacts the perfume composition but may not contribute or be irrelevant to the product's purpose to the olfactory impression of the perfume composition itself. The matrix may be liquid or solid and may be selected from water, alcohol such as ethanol, oil, solvents including surfactants or mixtures thereof, skin, textiles, paper, wood, plastics (polymers, plastic composites, etc.), metals or composites, or mixtures of solvents and substrates. Although it does not directly contribute to the olfactory impression of the perfume composition, the matrix may interact with the perfume composition through intermolecular interactions of the components of the matrix with the ingredients of the perfume composition, and thus may accelerate or decelerate (promotion and inhibition behavior) the evaporation of different ingredients of the perfume composition, thereby changing the olfactory impression of the perfume composition. If a raw material that originally contributed to the matrix will contribute to the olfactory impression, it is classified as an olfactory perfume raw material and contributes to the perfume composition.

[0059] As used herein, the "molecular geometry" of a chemical molecule, particularly a perfume raw material, may refer to the three-dimensional shape of the molecule based on its orientation due to intermolecular interactions such as covalent bonds and hydrogen bonds, ionic bonds, dipole forces or van der Waals forces with other molecules, particularly the molecules of the matrix. Molecular geometry is constructed as a function of spatially dependent electron density and can be calculated using quantum chemical models / methods such as density functional theory (DFT), Hartree-Fock (HF), post-Hartree-Fock or semi-empirical quantum chemical models.

[0060] The term "vapor pressure" as used herein, also known as equilibrium vapor pressure, may refer to the pressure exerted by a vapor in thermodynamic equilibrium with a condensed phase (solid or liquid) at a given temperature in a closed system. Equilibrium vapor pressure is a measure of the evaporation rate of a liquid. Equilibrium vapor pressure is related to the tendency of particles to escape from a liquid (or solid).

[0061] In the drawings, like reference characters generally refer to the same parts throughout the different views. Also, the drawings are not necessarily to scale, emphasis instead generally being placed upon illustrating the principles of the invention. [Brief description of the drawings]

[0062] [Figure 1] 1 shows a block diagram of an exemplary device for generating a prescription profile. [Diagram 2] 1 shows a flow chart describing a computer-implemented method for generating a formulation profile for a perfume product having a target temporal fragrance profile. [Diagram 3] Another example of a computer-implemented method is shown. [Figure 4] A further example of a computer-implemented method is provided. [Diagram 5] 1 shows a flow chart describing a computer-implemented method for identifying the temporal aroma profile of a proposed formulation. [Figure 6] A further example is given describing a computer-implemented method for identifying the temporal aroma profile of a proposed formulation. [Figure 7] FIG. 1 shows the time evaporation profile of perfume composition X predicted using the method of the present invention using the perfume raw materials shown in the list on the left together with the main odor description, the time olfactory profile being summarized into the odor descriptions of top notes, core notes and bottom notes. [Figure 8] 1 shows the effect of replacing one ingredient in the formulation of a perfume composition on the time evaporation profile predicted by the method of the present disclosure. [Figure 9] The odor description circle proposed by McGinley & McGinley (2002) shows odor testing biosolids for decision-making. [Figure 10] 1 shows an example of a flow chart for monitoring the quality of a perfume product in a manufacturing process of the perfume product having a target time evaporation profile. [Figure 11] 1 shows an example of a flow chart for validating the production of a fragrance product. [Figure 12] 1 illustrates an example of a manufacturing line for producing perfumed products having a monitoring device. [Figure 13] 1 illustrates an example of a manufacturing line for producing perfume products having a verification device. [Figure 14] 1 shows discrete areas of aroma description obtained from the depicted time aroma profile. [Figure 15] 15 shows an example of a predicted formulation obtained from the aroma description in FIG. 14 . DETAILED DESCRIPTION OF THE PREFERRED EMBODIMENTS

[0063] Although the following detailed description is described for illustrative purposes with respect to the generation of a formulation profile of a fragrance product having a matrix, those skilled in the art will appreciate that the matrix is ​​optional and the apparatus and methods described above and below can be adapted to the generation of a formulation profile of a fragrance product without any matrix, such as perfume oils without a matrix such as ethanol / H2O. Thus, the examples described below are set forth without loss of generality to, and without imposing limitations on, the claimed invention.

[0064] FIG. 1 shows a block diagram of an exemplary device 10 for generating a prescription profile for a perfume product having a target time fragrance profile.

[0065] The device 10 may include one or more processing units 12. Optionally, as shown in FIG. 1, the device 10 may include a memory 14 and one or more communication modules 16.

[0066] In general, device 10 may include various physical and / or logical components that may be embodied as hardware components (e.g., computing devices, processors, logic devices), executable computer program instructions (e.g., firmware, software) executed by the various hardware components, or any combination thereof, as desired for a given set of design parameters or performance constraints. While FIG. 1 may show a limited number of components by way of example, it can be understood that more or fewer components may be employed for a given implementation.

[0067] In some examples, device 10 may be implemented by a computing platform, such as a mobile platform, a personal computer (PC) platform, and / or a consumer electronics (CE) platform, that supports various networking, communication, and / or multimedia functions. Such functions may be supported by various networks, such as a wide area network (WAN), a local area network (LAN), a metropolitan area network (MAN), a wireless WAN (WWAN), a wireless LAN (WLAN), a wireless MAN (WMAN), a wireless personal area network (WPAN), a Worldwide Interoperability for Microwave Access (WiMAX) network, a broadband wireless access (BWA) network, the Internet, and / or any other wired or wireless network according to the described embodiments.

[0068] In some implementations, device 10 may include a system within and / or coupled to a computing device, such as a PC, a desktop PC, a notebook PC, a laptop computer, a mobile Internet device (MID), a mobile computing device, a smart phone, a personal digital assistant (PDA), a mobile telephone, or other type of computing device according to described embodiments. The computing device may include, for example, an electronic display.

[0069] The processing unit 12 is capable of executing instructions to perform the methods described herein, which are described in detail with respect to the embodiment shown in FIG.

[0070] The memory 14 may include, but is not limited to, volatile and / or non-volatile memory and may be used to store processor instructions and other data and instructions that enable the processor to perform the techniques described herein.

[0071] The one or more communication modules 16 may include hardware and / or software that enables the device 10 to receive user input defining a target temporal odor profile and to communicate with other devices and / or networks. For example, the one or more communication modules 16 may receive user input via a wired or wireless connection. The one or more communication modules 16 may also provide cellular telephone and / or other data communications to the device 10.

[0072] FIG. 2 shows a flow chart describing a computer-implemented method 100 for generating a formulation profile for a perfume product having a target time fragrance profile, according to one embodiment.

[0073] Beginning at block 110, i.e. step a), a target time fragrance profile is provided to, for example, the device 10 shown in Fig. 1. The target time fragrance profile comprises time-dependent percentage amounts over a predefined time period of a plurality of fragrance groups that are indicative of a desired evaporation behavior of each fragrance group in the fragrance composition.

[0074] For example, a target time aroma profile includes time-dependent percentage amounts of a plurality of aroma groups in the vapor phase over a given time period. In one example, the target time aroma profile can be defined as a plurality of evaporation regimes over a given time period. Each evaporation regime corresponds to a time segment in the given time period. Different time segments have different evaporation profiles and are therefore referred to as evaporation regimes. The percentage amounts of each aroma group can be represented by an area in the evaporation regime, which may also be referred to as an olfactory area. An example of a target time aroma profile is shown in FIG. 4 and discussed below.

[0075] In block 120, step b), for each aroma group, one or more perfume raw materials are provided having an olfactory contribution that matches the respective aroma group.

[0076] A number of perfume raw materials may be retrieved from a database (DB). For many perfume raw materials, the odor group descriptions and their contribution to the total odor perception are known and can be retrieved from a database. Such databases can be, for example, commercially available databases such as ScenTree, Flavornet, GoodScents, SuperScent, Sigma-Aldrich, etc. Such databases usually list the name and structure of the perfume raw material together with the main and sub-odor groups of the perfume raw material and optional additional attributes, if available, such as molecular weight or boiling point. Usually, the number of descriptions of a perfume raw material varies from about 4 to about 10.

[0077] Optionally, the list of perfume raw materials can be further refined, as will be explained below, particularly with reference to the examples shown in FIGS.

[0078] In block 130, step c), at least one raw material is selected from each fragrance group to form one or more formulations of a perfume product. Each formulation comprises perfume composition data associated with the perfume raw materials of the formulation and matrix data associated with the matrix. The perfume composition data may relate to one or more perfume raw materials of the perfume composition. The perfume composition data may comprise a perfume raw material identifier for each perfume raw material and an absolute or relative amount of each perfume raw material initially present in the composition. The perfume raw material identifier may comprise a representation of a molecule. The perfume raw material identifier may be associated with a representation of a molecular structure and / or a molecular geometry. In this way, the perfume raw material data may specify the composition of a perfume composition.

[0079] All perfume raw materials in the formulation can be defined by listing them in the formulation and defining their amounts. A perfume raw material can thereby be a single chemical or a combination of chemicals. A perfume raw material can be of natural, semi-synthetic or synthetic origin. It is also possible to use partial formulations, i.e. combinations of perfume raw materials used in a certain ratio, and to add such partial formulations as an ingredient. A formulation is thereby defined as the sum of all perfume raw materials without solvent, so that the sum of all perfume raw materials constitutes 100% by weight of the formulation. For example, in the case of a perfume composition, the formulation is reflected by pure perfume oils.

[0080] Components of the matrix that add to the olfactory impression contribute to the formulation. Perfume raw materials that do not add to the olfactory impression can either contribute to the matrix or to the formulation and thus be subject to the method of the present disclosure to identify good or bad non-aroma effects in the time evaporation profile, such as, for example, sedative, caustic or toxic effects.

[0081] Additionally, the matrix data may relate to the matrix or matrix material. The matrix data may include component identifiers associated with one or more matrix components. The matrix may be liquid or solid. In some examples, it is selected from a solvent or substrate including water, alcohol, oil, surfactant, or mixtures thereof. In some examples, it is selected from substrates such as skin, textiles, paper, wood, plastics such as polymer or plastic composites, metals, or composites. In some examples, it is selected from mixtures of solvents and substrates.

[0082] Depending on the application of the formulation, for example a perfume oil, the matrix can be, for example, a solvent used in the preparation of an eau de parfum, an eau de toilette, a hair shampoo, a shower lotion, a washing lotion, a soap or a body cream, such as ethanol, water, an oil, a surfactant or a mixture thereof. When defining a solvent or a mixture of solvents as a matrix, the amount of solvent is usually also defined.

[0083] The perfume raw materials, their amounts and the matrix may usually be defined by preparing a list, for example in a spreadsheet, of the names of the selected perfume and matrix ingredients, together with their relative proportions.

[0084] Each formulation may differ from the other in the composition and / or corresponding percentage amounts of the perfume raw materials. In one example, the two formulations may have the same perfume raw materials, but their percentage amounts are different. In another example, the two formulations may have one or more different perfume raw materials. These perfume raw materials are selected from the list of perfume raw materials provided in block 120.

[0085] In one option, multiple formulations may be provided in an iterative process. For example, an initial formulation is provided. If the time-odor profile of the initial formulation does not meet the redefined criteria, the initial formulation may be adjusted by modifying one or more perfume raw materials in the initial formulation and / or one or more percentage amounts of perfume raw materials in the initial formulation. This process may be repeated until the updated formulation has a time-odor profile that meets the predefined criteria. This is described below, particularly with reference to the examples shown in Figures 3 and 4.

[0086] In another option, multiple formulations can be provided in a non-iterative process. For example, multiple formulations can be proposed that differ from each other in the composition and / or corresponding percentage amounts of perfume raw materials. Then, the time-odor profiles of all the formulations are identified. From the multiple proposed formulations, at least one formulation can be selected that has a time-odor profile that meets a predefined criterion.

[0087] In block 140, step d), the temporal aroma profile of each of the one or more formulations is identified, which is explained in more detail below, in particular with reference to the examples shown in figures 5 and 6.

[0088] In block 150, step e), the distance of each determined time aroma profile of the one or more formulations to the target time aroma profile of the perfume product is determined.

[0089] For example, the identified temporal aroma profile may be divided into multiple evaporation regimes similar to the target temporal aroma profile, and the proportion of aroma groups in each evaporation regime of the identified temporal aroma profile is compared with the proportion of the target temporal aroma profile to identify the distance.

[0090] Optionally, as shown in FIG. 3, steps c) to e) may be performed in an iterative process.

[0091] In block 160, i.e., step f), at least one formula is selected from the one or more formulas having a distance that meets a predefined criterion. In some examples, the predefined criterion can be a predetermined threshold. In some examples, the predefined criterion can be the selection of a formula having a temporal aroma profile that is closest to the target temporal aroma profile.

[0092] In block 170, step g), a recipe profile of at least one selected recipe that can be preferably used to manufacture a perfume product.

[0093] In some examples, the prescription profile may be provided to, for example, a graphical user interface, a printing unit that prints at least one selected prescription, and / or a storage unit that stores the prescription profile.

[0094] In some examples, a control file may be generated based on the recipe profile, which may be used to control the production of a fragrance product.

[0095] 3 illustrates another example computer-implemented method 100. At block 110, a user input is received defining a target temporal aroma profile. The target temporal aroma profile includes time-dependent percentage amounts associated with the evaporation behavior of a plurality of aromas over a predetermined time period.

[0096] In block 112, time segments and olfactory areas are identified. As mentioned above, the time segments may also be referred to as evaporation regimes. Each olfactory area represents the proportion of a particular odor group in the evaporation regime. An example is shown in FIG. 4 and discussed below.

[0097] In block 120, the perfume raw materials are searched from a database such as ScenTree, Flavornet, GoodScents, SuperScent or Sigma-Aldrich or an internal database based on the main and sub-odor group descriptions of the perfume raw materials in the database.

[0098] In block 122, the list of perfume raw materials may be refined by selecting perfume raw materials according to one or more attributes of the perfume raw materials. For example, the list of perfume raw materials may be selected according to one or more of the following attributes including, but not limited to, vapor pressure, fragrance intensity, ClogP and dipole, as shown in block 124 of Figure 3. Additionally or alternatively, the list of perfume raw materials may be refined by including essential ingredients and / or removing non-essential perfume raw materials, as shown in block 126 of Figure 3.

[0099] At block 130, an initial formulation is proposed having perfume raw materials selected from the refined list of perfume raw materials and initial percentage amounts of each perfume raw material.

[0100] In block 140, the temporal aroma profile of the initial formulation is determined, for example according to the example shown in FIG.

[0101] In block 160, the distance of the time aroma profile of the initial formulation to the target aroma profile is determined.

[0102] In block 162, the determined distance is compared to a predefined threshold. If the determined distance is within the predefined threshold, the initial formula is selected (block 170). Otherwise, the proposed initial formula is adjusted by modifying one or more perfume raw materials in the initial formula and / or the percentage amounts of one or more perfume raw materials in the initial formula (block 130). This process can be repeated until the updated formula has a time aroma profile with a distance to the target time aroma profile within the predefined threshold. Then, in block 170, the updated formula is selected for the production of a perfume composition.

[0103] 4 shows a further example of the computer-implemented method 100. In block 110, a user input is received defining a target temporal odor profile. In this example, the predetermined time period is a time segment t 0 -t 1 , t 1 -t 2 and t 2 -t 3 These time periods have different evaporation profiles and are also called evaporation regimes. The proportion of the aroma group is specified for each evaporation regime. 0 -t 1 In the evaporation regime of Fig. 4, three aroma groups are defined: lemon, citrus, and rose. The area occupied by each aroma group represents its proportion in this evaporation regime. 1 -t 2 In the evaporation regime t in Fig. 1, two aroma groups are defined: jasmine and sandalwood. Similarly, the area occupied by each aroma group represents its proportion in this evaporation regime. 2- t 3 Three odor classes are defined: musk, woody and amber. Similarly, the area occupied by each odor class represents its proportion in this evaporation regime.

[0104] In block 120, perfume raw materials such as musk and sandalwood are retrieved from the database based on the main and sub-odor group descriptions of the perfume raw materials in the database. A list of perfume raw materials may be compiled within each odor group.

[0105] In block 122, the list of perfume raw materials is refined by selecting perfume raw materials based on one or more desired attributes. In the example shown in Figure 4, the list of perfume raw materials is refined by selecting perfume raw materials based on vapor pressure and ClogP.

[0106] At block 130, an initial formulation is proposed having perfume raw materials selected from the refined list of perfume raw materials and initial percentage amounts of each perfume raw material.

[0107] In block 140, the temporal aroma profile of the initial formulation is determined, for example according to the example shown in FIG.

[0108] In block 150, the distance of the time aroma profile of the initial formulation to the target aroma profile is determined.

[0109] In block 160, the determined distance is compared to a predefined threshold. If the determined distance is within the predefined threshold, the initial formula is selected (block 170). Otherwise, the proposed initial formula is adjusted (block 130) by modifying one or more perfume raw materials in the initial formula and / or the percentage amount of one or more perfume raw materials in the initial formula. This process can be repeated until the updated formula has a time aroma profile with a distance to the target time aroma profile within the predefined threshold. The updated formula is then selected for the production of the perfume composition.

[0110] In FIG. 4, block 110 starts with receiving a user input defining a target time aroma profile in the form of a table. However, it will be understood that the user input can define the target time aroma profile in different forms. For example, as shown in FIG. 14, block 110 can start with receiving a human-drawn time aroma profile indicating a desired aroma profile. An example of a human-drawn time aroma profile is shown in the left diagram of FIG. 14. The drawn time aroma profile can be simplified and can include discrete areas of aroma description (e.g., summing to 1 or 100% on the y-axis) representing top notes, middle notes and dry down on the time or x-axis. The obtained simplified and discretized aroma profile, shown in the right diagram of FIG. 14, marks the input of a program predicting a suitable formulation. As shown in FIG. 15, the input is then fed to the program and processed according to the method disclosed herein, for example the method 100 shown in FIG. 4, to obtain a predicted formulation or formula, for example the formula shown in the right diagram of FIG. 15. The predicted formula, shown in Figure 15, includes a list of the determined raw material names and matrix components along with their relative proportions measured by weight or mass, such as weight ratios (w / w), as shown in Figure 15. A control file for controlling the production of a fragrance product, for example, monitoring the production of a fragrance product as described below, particularly with respect to the examples shown in Figures 10-13, and verifying the production of a fragrance product, may be generated based on the predicted formula or formulation.

[0111] FIG. 5 shows an example of a flow chart describing the determination of the temporal aroma profile of a proposed formulation, ie, block 140 of the computer-implemented method 100 shown in FIG.

[0112] In step 140a, i.e. step d1), a proposed formulation is provided. The proposed formulation may be an initial formulation or a formulation updated in an iterative process. The proposed formulation may also be referred to as a perfume composition. As mentioned above, the formulation comprises raw material composition data and matrix data. The perfume composition data may relate to one or more perfume raw materials of the perfume composition. The perfume composition data may comprise a perfume raw material identifier for each perfume raw material and an absolute or relative amount of each perfume raw material initially present in the composition. The perfume raw material identifier may comprise a representation of a molecule. The perfume raw material identifier may be associated with a representation of a molecular structure and / or a molecular geometry. Thus, the perfume raw material data may specify the composition of the perfume composition. The matrix data may relate to a matrix or matrix material. The matrix data may comprise an ingredient identifier associated with one or more matrix components.

[0113] Molecular geometry data associated with one or more perfume raw materials may be provided. Such molecular geometry data may include a representation of the molecular geometry of each perfume raw material. The molecular geometry data may include a representation of the molecular geometry of each perfume raw material, independent of or dependent on the matrix data.

[0114] The molecular structure and / or molecular geometry data for each perfume raw material may be provided in the form of a chemical file format that specifies the molecule. In particular, the molecular structure and / or molecular geometry representation may specify the atoms, bonds, coordinates and / or further property data associated with the molecule. The chemical file format may include a computational data format that encodes chemical information. Examples are SMILES, XYZ, MDL, SDF or MOL, as described below. Simplified Molecular Input Line Entry Specification (SMILES) may be a line representation of a molecule. The SMILES string includes connectivity but does not include 2D or 3D coordinates.

[0115] The XYZ format is a simple format that usually gives several lines with the atom numbers on the first line, a comment on the second line, followed by the atomic symbols (or atomic numbers) and Cartesian coordinates. The MDL number contains a unique identification number for each reaction and variation. The format is RXXXnnnnnnnn. R indicates the reaction and XXX indicates which database contains the reaction record. The numeric portion nnnnnnnn is an 8-digit number. SDF and MOL are other file formats from the MDL information system. MOL files consist of some header information, a bond table (CT) containing atomic information, then bond connections and types, followed by a section of more complex information. "SDF" stands for Structure Data File, and SDF files actually wrap the MOL file format. Multiple compounds are separated by a line consisting of four dollar signs ($$$$). A feature of the SDF format is the ability to include related data, such as molecular weight.

[0116] Step 140b, i.e. step d2), may provide a vapor pressure associated with one or more perfume raw materials. Such vapor pressure data may include a vapor pressure associated with each perfume raw material. The vapor pressure may be related to a vapor pressure based on the molecular structure and / or geometric structure of each perfume raw material. The vapor pressure may be related to a vapor pressure based on the molecular structure and / or geometric structure of each perfume raw material, matrix independent, matrix dependent, or both.

[0117] Step 140c, i.e. step d3), can determine the time dependent interaction coefficients of each perfume raw material in the condensed phase of the perfume composition in the matrix over a predetermined time period. Such time dependent interaction coefficients can be determined based on the provided perfume raw material data and matrix data.

[0118] The interaction coefficients can link the ideal behavior of a perfume raw material with the actual behavior of the perfume raw material in the condensed phase, and therefore can include perfume raw material-perfume raw material and perfume raw material-matrix interactions.

[0119] In addition to the interactions, the change over time of the perfume composition (e.g., perfume oil) in the matrix due to, for example, different evaporation behavior of the components can be included by updating the composition in the gas phase and / or the condensed phase and identifying the interaction coefficients of such updated composition. The activity coefficients of each perfume raw material in a given mixture at t0 and t1-tx can be calculated using the Conductor-Like Screening Model for Real Solvents (COSMO-RS) quantum chemical model, which is based on the chemical potentials in the condensed phase of the perfume composition in the matrix. Alternatively, these activity coefficients can be calculated based on a thermodynamic model such as UNIQUAC, thereby using a group contribution method such as UNIFAQ.

[0120] Initially (t0), the activity coefficients of every ingredient in the mixture can be calculated. From the calculated vapor pressure and interaction coefficients of each perfume raw material, the composition of the gas phase and the condensed phase of the perfume composition is determined at an initial time t0. The activity coefficients can be updated over time at certain time intervals (t1-tx) as the composition of the perfume raw materials in the condensed phase matrix changes due to the separate evaporation of the perfume raw materials from the condensed phase to the gas phase. Thus, the activity coefficients allow for the changes as the mixture of the composition changes over time due to the separate evaporation of the perfume raw materials into the gas phase. Such time changes in the condensed phase composition greatly affect the intermolecular interactions. This important fact is taken into account by updating the activity coefficients of every ingredient along the time axis. This is preferably done on the fly in the back-end of the program.

[0121] In step 140d, i.e. step d4), a time evaporation profile of the perfume composition in the matrix is ​​generated based on the vapor pressure data and the determined time-dependent activity coefficient. The time evaporation profile may relate to time-dependent quantities associated with the evaporation behavior of each perfume raw material in a perfume product over a given time period. The time evaporation profile may relate to the time-dependent fractional amounts of each perfume raw material in the vapor phase and the condensed phase of the perfume composition in the matrix over a given time period. In other words, the time evaporation profile may indicate, for each perfume raw material, the absolute or relative amount of such raw material in the condensed and vapor phases. In this way, the perfume product comprising the perfume composition and the matrix material can be characterized through its dynamic evaporation characteristics. Such evaporation characteristics of the perfume composition may be directly or indirectly correlated to the performance characteristics of the perfume product, such as performance properties.

[0122] In step 140e, ie step d5), the generated time evaporation profile is provided.

[0123] The generated time evaporation profile can be used to validate the perfume composition and provide the perfume product with respect to the performance properties of the perfume composition in the matrix. The physical properties can be related to chemical properties or physiochemical properties. The performance properties can be related to olfactory properties. The performance properties can include one or more physical properties, chemical properties or physiochemical properties that are directly or indirectly related to the olfactory properties of the perfume product.

[0124] Optionally, in the generated time evaporation profile, the perfume raw materials may be grouped into aroma groups and their contribution to the total aroma perception.

[0125] From several perfume raw material descriptions, the odor groups and their contribution to the total odor perception are known and can be retrieved from a database. Such databases can be commercial databases such as ScenTree, Flavornet, GoodScents, SuperScent, Sigma-Aldrich, or internal databases. Such databases usually list the name and structure of the perfume raw material together with the main and sub-odor groups of the perfume raw material and optional additional attributes, if available, such as molecular weight or boiling point. Usually, the number of descriptions of a perfume raw material varies from about 4 to about 10.

[0126] If the description of the odor group of a particular perfume raw material is not available from the database, the description of the odor group of said perfume raw material can be predicted using machine learning algorithms. The database may include published and internal odor molecules with attached odor descriptions based on literature information or descriptions derived, for example, by perfumer evaluation. In order to combine all the molecules from different sources into odor groups and odor subgroups, some mapping rules were created and the odor classes and subclasses were harmonized. For example, the odor group "floral" may be defined by subgroups "rose", "lavender", etc. In modeling, in general, the amount and quality of data can greatly affect the prediction. For this reason, it may be advantageous to develop machine learning models for odor groups / subgroups that contain more than 50 molecules.

[0127] These algorithms are preferably trained on computer readable two-dimensional (2D) descriptions of the molecular structures of perfume raw materials to identify lead structures of the molecular structures of perfume raw materials that contribute to the odor perception of the perfume raw materials. The prediction of the odor group descriptions of perfume raw materials using machine learning algorithms is preferably performed in a computer-implemented manner using a processing unit including one or more processors as described above for quantum chemical calculations.

[0128] An example of a machine learning model is a random forest in classification mode. A random forest is an ensemble of decision trees. The idea of ​​building an ensemble is that many weak classifiers can be combined into a strong classifier. The final classifier is much less susceptible to overfitting on the training data. This can lead to a robust prediction model for unknown molecules. Molecules are classified into two classes based on a so-called prediction score. The prediction score is a class probability estimator. Typically, 0.5 is the decision boundary. In this case, the two classes are "smells like a certain class" or "does not smell like a certain class". These two classes are not uniformly distributed - this is why random undersampling, oversampling and some hybrid methods were evaluated. The final model can be based on five random forest models and the average result. In one example, the input of the machine learning model can be a SMILES sequence and the output of the machine learning model can be a list of predicted odor groups and their probabilities.

[0129] In this way, perfume raw materials can be grouped into odor classes, whereby each perfume raw material is matched with typically 3-4 descriptions taken from a database or predicted using machine learning algorithms. For example, the perfume raw material "Ligustral" can be given the descriptions "Green", "Herbicious" and "Citrus".

[0130] Then, typically around 10-15 aroma groups are defined, which are finally listed in the resulting time aroma group profile.

[0131] All the amounts of the different descriptions of the 10-15 odor groups defined above can be added together. For example, from the 25 fragrance raw materials of a composition, 5 fragrance raw materials are given the description "fruity" and 3 fragrance raw materials are given the description "floral". Thereby, in a first approach, each of the 3-4 descriptions selected for each fragrance raw material is counted with the same weight of odor perception, usually about 1. For example, for the fragrance raw material "ligustral", the odor perception of green is counted to be approximately the same as the odor perception of "herbaceous" or "citrus". The descriptions can also be weighted with different factors of odor perception, for example, for the fragrance raw material "ligustral", the odor perception of "green" is counted to be 1, the odor perception of "herbaceous" is counted to be 0.4, the odor perception of "citrus" is counted to be 0.2, etc.

[0132] The contributions of the odor groups to the total odor perception can then be summed according to their rate of occurrence in the vapor phase per time interval.

[0133] The sum of all odor groups per time interval is listed in the table and is preferably normalized to 1 or 100%. 1 , t 2 and t 3 An excerpt of such a table can be seen below: The odors described using the descriptors "lavender", "herbal" and "fresh" are 1 ~t 3 It can be seen from the figures that the aroma contribution described using the descriptor "fruity" is the largest throughout the time window of t 1 From 3 whereas the contribution of other odors described using descriptors such as "floral", "galbanum" or "green" is small but distinct.

[0134] [Table 1]

[0135] The identified temporal aroma profile is then subjected to step e), ie in block 150 shown in FIG. 2, to determine the distance of the identified temporal aroma profile of the formulation to the target temporal aroma profile.

[0136] Optionally, the determined time aroma profile can be provided to, for example, a graphical user interface, a printing unit for printing the time aroma profile and / or a storage unit for storing the time aroma profile. For example, the time aroma ingredient profile and / or the time aroma group profile can be provided to, for example, a graphical user interface, a printing unit for printing the time aroma profile and / or a storage unit for storing the time aroma profile. 0 , t 1 -t x The composition of the vapour phase in the matrix and the grouping of perfume raw materials in the vapour phase composition are displayed to visualise the temporal performance and the fragrance perception of the perfume composition in the matrix.

[0137] The time aroma profile can be displayed according to the user's special requirements. In some examples, the time aroma profile over time can be displayed in a graph of the percentage amounts over time, such as partial pressures, of all perfume raw materials in the gas phase of the perfume composition calculated in process step f). Thereby, the total amount over time of all perfume raw materials in the gas is usually normalized to 1 or 100% and the percentage amounts are listed as percentages of 1 or 100%. These time percentage amounts can be color-coded and displayed in the graph over time. The option of displaying the time aroma profile is particularly suitable for displaying the volatility of each perfume raw material of a perfume composition in a specific matrix and the contribution of said perfume composition to the time aroma profile. This can be used, for example, when comparing perfume compositions in different matrices and how different matrices affect the volatility of different perfume raw materials.

[0138] In some examples, the time aroma profile can be displayed in a graph of the percentage amount of all the aroma groups in the vapor phase of the perfume composition over time. Thereby, the total amount over time of all the aroma groups in the vapor phase of the perfume composition is usually normalized to either 1 or 100%, and the percentage amount is listed as a percentage of 1 or 100% as described above. These time percentage amounts can be color-coded and displayed in the graph over time. The option of displaying the time aroma profile displays the odor perception development of the perfume composition in a specific matrix, and is particularly suitable for determining the development over time of the odors such as top notes, core notes and bottom notes of the perfume composition in a specific matrix. The development can then be compared with the odor development over time of the same perfume composition in a different matrix. Furthermore, any possible off-odors or off-odors that may develop over time can be identified.

[0139] It will be appreciated that the above operations may be performed in any suitable order, e.g., sequentially, simultaneously, or combinations thereof, subject to specific ordering necessitated, where applicable, by, e.g., input / output relationships.

[0140] Figure 6 shows a further specific example of the temporal odor profile of the proposed formulation: a perfume composition in a matrix containing multiple perfume raw materials.

[0141] The recipe is defined by introducing the ingredients together with their amounts in a block corresponding to block 140a in Fig. 5. Thereby, the ingredients are introduced in the form of a chemical file format such as SMILES code, XYZ, MDL mol or SDF. Furthermore, a matrix is ​​defined by defining a solvent, for example ethanol, together with its amount. The chemical file format of the ingredients is used in the processing unit to calculate the molecular geometry of each ingredient according to the matrix using quantum chemical calculations together with conformers and stereoisomers, thereby selecting either the best conformer or an ensemble of conformers.

[0142] The molecular geometry, preferably the best conformer or ensemble of conformers, is then used to calculate the vapor pressure of each neat perfume raw material using quantum chemical calculations, in blocks corresponding to blocks 140b and 140c in FIG.

[0143] The calculated data for each perfume raw material and the data for the perfume composition, such as the amounts of the different raw materials, are then added to the starting 0 Partial pressure p i , time-dependent interaction coefficient γ i and t 0 The molar ratio of each raw material in the condensed phase and the gas phase at the initial thermodynamic equilibrium at x i and y i This corresponds to block 140d in FIG.

[0144] From this data, for a given time interval t 1 -t x The fractional amount of each ingredient in the gas phase at partial pressure p i , time-dependent interaction coefficient γ i and the time interval t 1 -t x The molar ratio of each raw material in the condensed phase and the gas phase at thermodynamic equilibrium at x i and y i This corresponds to block 140e of FIG.

[0145] Figure 7 shows the time evaporation profile of perfume x in the form of a time profile of aroma groups. The color coding shows the development over time of the percentage amounts of the different aroma groups in the gas phase. The perfume comprises 21 perfume raw materials, which are listed below in the graph on the left. These raw materials are grouped into 12 aroma groups with their olfactory contribution shown in the odor ring on the right. From the graph of the time evaporation profile, it is possible to identify the aroma groups that dominate over time, which allows the establishment of a prediction of the top, core and bottom notes of perfume x.

[0146] Figure 8 shows the difference in the time evaporation profile of a fragrance composition when replacing one ingredient with another. In this case, 7% lysmelal is replaced with 7% hydroxycitronellal. No other modifications were made to the formulation.

[0147] On the left side, the time evaporation profile of the original formulation containing lysmelal is shown, while on the right side, the time evaporation profile of the adapted formulation containing hydroxycitronellal is shown. Both time evaporation profiles are shown as color-coded odor group time profiles.

[0148] When comparing the two time evaporation profiles, it can be seen that the greatest impact of the exchange for hydroxycitronellal is an increase in the percentage amount of lily of the valley odor description in the middle and late time intervals, indicating a slight shift in the core and bottom notes towards a pronounced floral (lily of the valley) note in the adapted formulation.

[0149] Figure 9 shows, for illustrative purposes, an example of an odor description ring showing only the main classes and subclasses of odor descriptions, the odor description ring proposed by McGinley & McGinley (2002), Odor testing biosolids for decision-making In: Water Environment Federation Specialty Conference. Residuals and Biosolids Management Conference. Austin (EUA), 3-6. Although said separate odor description ring contains only a limited number of main classes and subclasses, it is nevertheless presented here as an example for illustrative purposes, since it gives an impression of how the main classes and subclasses are selected.

[0150] FIG. 10 shows an example of a flow chart for monitoring the quality of a perfume product in a manufacturing process of a perfume product having a target time evaporation profile.

[0151] In step 220, a target time evaporation profile is provided, for example, from a user input.

[0152] In step 222, performance characteristics of the manufactured fragrance product are provided. The manufactured fragrance product has a formulation profile generated by the methods described herein.

[0153] The performance characteristics can be provided or derived from measurement data. Such measurement data includes, for example, measurement data provided by a chemical sensor. The chemical sensor can be at least partially selective with respect to different molecules. The chemical sensor can be configured to detect the presence of one or more molecules. The chemical sensor can be configured to detect the presence and absolute or relative amount of one or more molecules. The chemical sensor can be based, for example, on electrochemical or optical sensing techniques that detect one or more molecules. The chemical sensor can detect molecules in the gas phase and / or in the condensed phase. As an example, an electrochemical sensor can be configured to detect a wide range of molecules. In addition, the detection sensitivity of the chemical sensor can be tailored to a specific molecule. As a further example, an infrared or photodetector can be configured to detect a wide range of molecules. In addition, the detection sensitivity of the chemical sensor can also be tailored to a specific molecule. The chemical sensor can include a combination of one or more detection techniques that tailor the sensitivity of the sensor to the molecule to be detected.

[0154] In step 224, the provided or measured performance characteristics can be compared to the target time evaporation profile to determine whether the manufactured perfume product meets predetermined quality standards.

[0155] To enable such a comparison, the evaporation profile may include one or more physical, chemical or physiochemical properties related to the performance characteristics.

[0156] In one example, the evaporation profile can specify the relative amount of perfume raw materials in the vapor phase over time. In another example, the evaporation profile can specify the relative amount of perfume raw materials in the condensed phase over time. In yet another example, the evaporation profile can specify the persistence, persistence, bloom, boost characteristics, retention characteristics, notes, or burn effectiveness of a perfume product. An exemplary target time evaporation profile is shown in FIG. 4.

[0157] The performance characteristics may include data from measurements of the vapor and / or condensed phase of a perfume product over time. The performance characteristics may include the relative or absolute amounts over time of one or more molecules in the vapor and / or condensed phase. If the evaporation profile specifies the relative or absolute amounts over time of one or more perfume raw materials in the vapor and / or condensed phase, the measured values ​​can be compared to the corresponding values ​​provided via the evaporation profile.

[0158] Optionally, in step 226, the target time evaporation profile can be mapped to a performance characteristic. In other words, a value corresponding to the performance characteristic can be identified from the time evaporation profile. In another embodiment, the performance characteristic can be mapped to the time evaporation profile. Both options are equally applicable.

[0159] Optionally, in step 228, the target time evaporation profile and the performance characteristic or any corresponding values ​​derived from the performance characteristic are used for validation. Such validation may be done by comparing values ​​or value ranges.

[0160] If the value is within an acceptable range or value, such as one or two standard deviation intervals, the measured fragrance product may be valid in meeting a performance characteristic or criterion. If the value is not within an acceptable range, such as one or two standard deviations, the measured fragrance product may be invalid in not meeting a performance characteristic or criterion.

[0161] Optionally, if the fragrance product is valid, a control signal for example of the manufacturing process can be triggered in step 230. Such a control signal can relate to the comparison of fragrance products. The control signal can control an injection device that injects different ingredients of the fragrance product in the manufacturing process.

[0162] Optionally, if the fragrance product is invalid, a warning signal can be triggered in step 232, for example to an operator of the manufacturing process. Such a warning signal can indicate the invalidity of the fragrance product. The invalidity can trigger a stop signal for the manufacturing process. In such a case, the recipe profile can be updated for the manufacturing of the fragrance product to achieve the target time evaporation profile.

[0163] FIG. 11 shows an example of a flow chart for validating the production of a fragrance product.

[0164] In step 234, the perfume composition made from the verified precursors is provided with the existing time evaporation profile generated.

[0165] In step 236, in the existing time evaporation profile, a formulation profile is generated according to the methods described herein that includes at least one new precursor and associated ingredient identifier and associated characteristic data. The new precursor may include a new matrix ingredient or a new perfume ingredient.

[0166] In step 238, the performance characteristics of the perfume product produced based on the formula profile and the existing time evaporation profile are compared to validate the at least one new precursor. If the comparison is within an acceptable range, the at least one new precursor is valid. On the other hand, if the comparison is not within an acceptable range, the at least one new precursor is invalid.

[0167] If the new precursor is valid, then in step 240, a control signal for the manufacturing process based on the new precursor can be generated, for example. Such a control signal can relate to the composition of the fragrance product including the new precursor. The control signal can control an injection device configured to inject different components of the fragrance product in the manufacturing process.

[0168] If the fragrance product is invalid, a warning signal can be triggered, for example to an operator of the manufacturing process, in step 242. Such a warning signal can indicate the invalidity of the new precursor, which can trigger a stop signal for the manufacturing process.

[0169] FIG. 12 illustrates an example of a manufacturing line 300 for producing perfumed products having a monitoring device 306 .

[0170] The manufacturing line 300 may include an injecting device 302 configured to inject different precursors of the fragrance product during the manufacturing process. The manufacturing line may include a conveyor system 304 for carrying, for example, bottles, plastic packages or other packages suitable for filling with the fragrance product. The manufacturing line may include a monitoring device 306 configured to monitor the quality of the fragrance product during the manufacturing process of the fragrance product.

[0171] The monitoring device 306 and / or the injection device device 302 can be configured to receive a target time evaporation profile. The target time evaporation profile can specify composition data of a perfume product including one or more perfume raw materials and one or more matrix components. The target time evaporation profile can include quality criteria such as olfactory and / or physiochemical properties. The monitoring device can be configured to provide the composition data to the injection device and vice versa. The injection device can be configured to control injection based on the provided composition data.

[0172] The monitoring device 306 may be configured to measure one or more performance characteristics. The monitoring device 306 may be configured to compare the olfactory and physiochemical characteristics or any values ​​derived from the olfactory and physiochemical characteristics to the measured performance characteristics. If the comparison is within an acceptable range or value, the manufactured fragrance product meets the quality standard. If the comparison is not within an acceptable range or value, the manufactured fragrance product does not meet the quality standard. In the latter case, the monitoring unit may be configured to notify the operator of the adjusted composition data or provide the adjusted composition data to the infusion device 302.

[0173] FIG. 13 illustrates another example of a manufacturing line 300 for producing perfume products having a verification device 308 .

[0174] The manufacturing line 300 may include an injection device 302 configured to inject different precursors of the fragrance product in the manufacturing process. The manufacturing line 300 may include a conveyor system 304 for carrying, for example, bottles, plastic packages or other packages suitable for filling with the fragrance product. The manufacturing line 300 may include a verification device 308 configured to verify the production of the fragrance product.

[0175] The verification device 308 can be configured to receive an existing time evaporation profile. The verification device 308 can be configured to generate a formula profile based on the existing time evaporation profile. The formula profile can include a new precursor. The verification device 308 can be configured to receive one or more data related to the new precursor. The verification device 308 can be configured to verify a new precursor to the manufacture of a perfume product based on a substrate evaporation profile generated on a perfume product or perfume composition on a matrix such as a substrate such as skin or wood. The verification device 308 can be configured to compare the existing evaporation profile with the substrate evaporation profile. In this way, not only the manufacture of the perfume product but also its application can be verified. The verification device 308 can be configured to provide composition data including the new precursor to the injection device, and vice versa.

[0176] Combinations and modifications of the embodiments shown in Figures 10 and 11 are possible as well. Both methods illustrate the strength of the methods described herein. The generation of a time evaporation profile of a perfume product allows for an objective assessment of the production during production, since the time evaporation profile can be compared with the objective performance characteristics of the perfume product. This allows for simplified and more reliable production, either through monitoring the production of the perfume product or through the validation of new precursors used in the production of the perfume product.

[0177] In another exemplary embodiment of the present invention, a computer program or a computer program element is provided, characterized in that it is configured to execute the method steps of the method according to one of the previous embodiments on a suitable system. The computer program element may therefore be stored in a computing unit, which may also be part of an embodiment of the present invention. This computing unit may be configured to perform or induce the execution of the steps of the above-mentioned method. Furthermore, it may be configured to operate the components of the above-mentioned apparatus. The computing unit may be configured to operate automatically and / or to execute the instructions of a user. The computer program may be loaded into the working memory of a data processor. The data processor may therefore be equipped to carry out the method of the present invention.

[0178] This exemplary embodiment of the invention covers both computer programs that use the invention from the beginning and computer programs that, through updates, turn existing programs into programs that use the invention.

[0179] Moreover, the computer program element may be capable of providing all steps necessary to carry out the procedures of the exemplary embodiments of the invention described above. According to a further exemplary embodiment of the invention, a computer readable medium, such as a CD-ROM, is presented, which stores the computer program elements described in the previous section.

[0180] The computer program may be stored on and / or 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 telecommunications systems.

[0181] However, the computer program may also be presented via a network such as the World Wide Web and may be downloaded from such a network into the working memory of a data processor. According to a further exemplary embodiment of the invention, a medium is provided making available a computer program element for downloading, the computer program element being configured to perform a method according to one of the above embodiments herein.

Claims

1. A computer-implemented method (100) for generating a formulation profile for a perfume product having a target temporal fragrance profile, the perfume product comprising a perfume composition having one or more perfume raw materials, the computer-implemented method (100) comprising: a) providing a target time fragrance profile (110), the target time fragrance profile comprising time-dependent percentage amounts of a plurality of fragrance groups over a predetermined time period, the percentage amounts indicating a desired evaporation behavior of each fragrance group in the fragrance composition; b) for each aroma group, providing (120) one or more perfume raw materials having an olfactory contribution that matches said respective aroma group; c) selecting at least one ingredient from each fragrance group to form one or more formulations of said perfume product (130), each formulation including perfume composition data associated with said perfume ingredients of said formulation; d) identifying the temporal aroma profile of each formulation (140); e) determining (150) the distance of the determined time aroma profile of each of said one or more formulations to said target time aroma profile of said perfume product; f) selecting (160) from said one or more prescriptions at least one prescription having a distance that meets a predefined criterion; g) providing a recipe profile (170) of said at least one selected recipe suitable for use in the manufacture of said perfume product; A computer-implemented method (100) comprising:

2. The perfume product further comprises a matrix, The computer-implemented method of claim 1 , wherein each prescription further comprises matrix data associated with the matrix.

3. - receiving measured performance characteristics of the perfume product produced according to the provided formulation profile, the measured performance characteristics indicating a temporal aroma profile of the produced perfume product; - determining the distance between the hourly aroma profile of the manufactured perfume product and the target hourly aroma profile; 2. The computer-implemented method of claim 1, further comprising: providing an updated prescription profile for the perfume product based on the distance.

4. 10. The computer-implemented method of claim 1, wherein steps c) through f) are performed in an iterative process to identify the at least one formula.

5. The computer-implemented method of claim 1 , wherein the target temporal aroma profile comprises a plurality of evaporation regimes over the predetermined time period, and a proportional amount of a group of aromas is defined in each of the plurality of evaporation regimes.

6. 10. The computer-implemented method of claim 1, wherein in step b), the plurality of perfume raw materials is refined by selecting perfume raw materials that have specific performance characteristics, including specific physical properties, specific chemical properties, or a combination thereof.

7. 10. The computer-implemented method of claim 1, wherein in step b), the plurality of perfume raw materials is provided by including essential ingredients and / or excluding non-essential ingredients.

8. Step d) is d1) receiving a formulation (140a) including perfume composition data associated with one or more perfume raw materials of said perfume composition; d2) providing a vapor pressure for each perfume raw material based on said perfume raw material data (140b); and d3) determining a time-dependent interaction coefficient for each perfume raw material in the condensed phase of the perfume composition over a predetermined time period based on the perfume raw material data (140c); d4) generating (140d) a time evaporation profile of the perfume product based on the provided vapor pressures and the identified time-dependent interaction coefficients, the time evaporation profile relating to time-dependent quantities associated with the evaporation behavior of each perfume raw material of the perfume product over the predetermined time period; d5) providing the generated time evaporation profile of the formulation (140e); The computer-implemented method of claim 1 further comprising:

9. the received prescription further includes matrix data associated with the matrix; 9. The computer-implemented method of claim 8, wherein in step d3), the time-dependent interaction coefficients of each perfume raw material in the condensed phase of the perfume composition in the matrix over a predetermined time period are determined based on the perfume raw material data and the matrix data.

10. 9. The computer-implemented method of claim 8, wherein the time-dependent quantities associated with the composition of the vapor phase and / or the condensed phase, the interaction coefficients of each perfume raw material, the vapor pressure of each perfume raw material, or the evaporation behavior of each perfume raw material are determined in a time-dependent manner.

11. generating a control file based on the formula profile of the at least one selected formula, the control file being usable to control the production of the perfume product; The computer-implemented method of claim 1 further comprising:

12. 1. A method for monitoring the production of a fragrance product, comprising: - providing a target time evaporation profile (220); - providing (222) performance characteristics of a manufactured perfume product having a formulation profile generated according to the method of claim 1; - comparing said performance characteristics with said target time evaporation profile to determine whether said manufactured perfume product meets predetermined quality standards (224); A method comprising:

13. 1. A method for verifying the production of a fragrance product, comprising: - providing a pre-existing time evaporation profile (234) of a perfume composition made from the validated precursors; - generating a recipe profile (236) based on the existing time-evaporation profile, in accordance with the method of claim 1, wherein the recipe profile includes a raw material identifier and associated characteristic data associated with at least one new precursor; - validating said at least one new precursor by comparing performance characteristics of a perfume product produced using said formulation profile and said existing time evaporation profile.

14. 10. An apparatus for generating a prescription profile for a fragrance product having a target time fragrance profile, the fragrance product comprising a fragrance composition having one or more fragrance raw materials and a matrix, the apparatus comprising one or more processing units configured to generate the prescription profile for the fragrance product, the processing units comprising instructions, when executed in the one or more processing units, for performing the method steps of claim 1.

15. An apparatus for monitoring the production of a fragrance product, comprising one or more processing units configured to monitor the production, the processing units comprising instructions that, when executed in the one or more processing units, perform the method steps of claim 12; and / or an apparatus for verifying the production of a fragrance product, comprising one or more processing units configured to monitor the production, the processing units comprising instructions that, when executed in the one or more processing units, perform the method steps of claim 13.

16. A computer program element comprising instructions that, when executed by a processing unit, cause said processing unit to perform the steps of the method of claim 1.

17. 10. Use of a prescription profile generated by the method of claim 1 for quality control and / or validation purposes.

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