Method for constructing a database of physical parameters of volatile liquid compounds and method for predicting evaporation of fragrance composition

Abstract

The present invention relates to a method for constructing a database of physical parameters of volatile liquid compounds, a method for predicting the evaporation of fragrance physical composition, and a corresponding system.

Description

[Technical field]

[0001] The present invention relates to a method for constructing a physical parameter database of volatile liquid naturally derived ingredients, a method for predicting the evaporation of fragrance physical composition, and a corresponding system. The present invention is particularly applicable to the fields of fragrance design, flavoring, fine fragrance flavoring, and flavor design.

[0002] 2. Background of the Invention The approaches described in this section are approaches that could be pursued, but not necessarily approaches that have been previously conceived or pursued, and thus, unless otherwise indicated, it should not be assumed that any of the approaches described in this section qualify as prior art merely by virtue of their inclusion in this section.

[0003] Fragrance design can be defined as the selection of at least one fragrance ingredient to form a composition intended to provide a target fragrance. Fragrance design is most prominently known in the field of perfumery and is practiced by perfumers.

[0004] The evaluation of fragrances is based on performance metrics and the hedonic value of the fragrance. Today, several metrics are used, such as the detectability of the fragrance by the human nose. Such metrics can be measured, but rarely can they be predicted accurately.

[0005] One such unsatisfactory metric prediction is the prediction of fragrance evaporation over time.

[0006] Fragrance evaporation defines the persistence of a fragrance over time, the variability of its olfactory characteristics, and its intensity. Many classical approaches have been described in the literature to predict fragrance evaporation over time, mainly based on Fick's law or Raoult's law, based on diffusion equations, mass transfer, equilibrium vapor pressures, etc.

[0007] One example of such an approach is disclosed in WO 2019 / 238680, a patent application filed by Givaudan, which is directed to a computer-implemented method for predicting a temporal fragrance profile of a fragrance composition comprising a plurality of fragrance components, the method comprising: obtaining, using a processor, a diffusion measure of how quickly each fragrance component diffuses into the headspace; forming groups of fragrance components having the same or similar diffusion measures; determining the olfactory contribution of each fragrance component; calculating the total olfactory contribution of the group of fragrance components as the sum of the olfactory contributions of all fragrance components forming the group; and displaying, using a graphical user interface (GUI), the total olfactory contribution of each group of fragrance components in the order of their respective diffusion measures to visualize the temporal fragrance profile of the fragrance composition.

[0008] In patent applications such as this one, models are based on the diffusion of fragrance compounds, and these diffusion indices are used in fragrance evaporation prediction methods.

[0009] However, such models have several key performance drawbacks: - These models are primarily concerned with predicting the evaporation of fragrance from a liquid bulk (fragrance bottle), and this prediction does not represent the evaporation of fragrance from a surface (i.e., skin); - These models are based on complex theoretical laws (Stephan tube evaporation theory) that require significant computation times to provide results and therefore cannot be used in real time. - These models are based on measurements of the vapor pressure of compounds, which gives unsatisfactory results at room temperature; - These models consider the fragrance composition as a monolithic whole and do not take into account the internal evolution of the composition over time - the strongest component is considered to be the only perceptible component.

[0010] At this stage, it is key to understand that the way current models measure evaporation does not represent the way fragrance moves through the air.

[0011] Furthermore, it is important to note that it is extremely difficult to measure the vapor pressure of a compound at room temperature, and such an approach requires the use of very sensitive pressure sensors located around the compound mass to be measured. These sensitive pressure sensors do not allow measurements to be performed at room temperature, but rather require the temperature to be increased by several orders of magnitude. Vapor pressure values ​​are collected at higher temperatures to extrapolate the vapor pressure at room temperature. Thus, such an approach is inaccurate.

[0012] Evaporation is defined as the loss of water by evaporation from an aqueous solution of a non-volatile substance. The approach to measuring evaporation in current systems is shown in Figure 1. Such systems use a Stephan tube, inside which the composition is deposited and through which an air stream passes, allowing the amount of evaporated composition to be measured downstream of the air stream. In such systems, the air stream is away from the surface of the liquid, and the surface to depth ratio of the liquid does not represent the spread on the surface (i.e., skin).

[0013] Apart from the transfer of fragrance into the air stream, no predictive performance metrics are available that utilize this information to estimate other key performance metrics. Finally, current fragrance performance models are based on simulating vapor pressure values ​​to determine the evaporation of compounds. However, such models are inaccurate at room temperature because they are not based on appropriate empirical measurements.

[0014] Currently, there are no satisfactory systems that allow for the delivery of predictive fragrance performance metrics in a real-time manner. This lack of satisfactory systems results in lost time for perfumers who are tied to a trial and error approach, and a lack of insight that would allow for more predictable fragrance design.

[0015] Thus, perfume designers currently rely on empirical expertise when designing fragrances.

[0016] Summary of the Invention The present invention is intended to remedy all or some of these drawbacks.

[0017] To that end, according to a first aspect, the present invention provides a fragrance physical composition evaporation prediction method for providing predictive fragrance performance metrics, comprising: - selecting at least one naturally derived fragrance ingredient identifier in a computerized interface; - for each selected naturally derived fragrance ingredient, inputting the amount of said naturally derived fragrance ingredient; - determining at least one constituent compound identifier associated with at least one said naturally derived fragrance ingredient identifier; - obtaining, for at least one of the determined constituent compound identifiers, an evaporation amount of the constituent compound; - aggregating the obtained evaporation amount of at least one constituent compound identifier for at least one naturally derived fragrance ingredient identifier; - displaying, for at least one naturally derived fragrance ingredient identifier, an indication of the amount of evaporation of said ingredient over time as a function of the aggregated amount of evaporation of at least one constituent compound identifier; The aim is to include methods.

[0018] These properties allow the user of the system to accurately model the behavior of the composition over time, either on the modeled surface or with respect to the remaining fragrance in the vapor phase. Such a system is much more accurate than current Stephan tube models, which do not represent the dispersion of the composition above the substrate.

[0019] By providing such - To speed up the process of creating compositions (such as perfumes), - optimizing composition performance; - easy reformulation of composition performance; - Providing perfumers with a new understanding of their own formulations; and - To compare the performance of formulations (e.g. longevity or olfactory profile) becomes even more possible.

[0020] Moreover, such modeling represents fragrance wear conditions and allows for an assessment of how an actual consumer perceives a fragrance during wear, rather than what happens to the fragrance in an opened bottle.

[0021] In certain embodiments, the obtaining step comprises, by a computing system, determining for at least one constituent compound, the amount of evaporation of said compound in the air stream over at least two different times: - the amount of each of said constituent compounds, a first value representing the virtual surface size of the deposited constituent compound; a second value representing a virtual air flow directed at the deposited constituent compound, configured to virtually evaporate the constituent compound from the surface; - a third value representing the activity coefficient of each of said constituent compounds; and - the evaporation rate or volatility associated with said constituent compounds; The method is configured to calculate the eigenvalue as a function of

[0022] In certain embodiments, the obtaining step comprises obtaining the evaporation amount of said constituent compounds from a database.

[0023] In certain embodiments, the method subject matter of the present invention includes a step of calculating a gas phase concentration of the evaporated naturally derived fragrance ingredient as a function of the calculated evaporation amount, and the displaying step is configured to display the calculated gas phase concentration.

[0024] These offerings allow for accurate prediction of the perceived intensity of the composition as a whole and of each naturally derived ingredient considered individually, allowing for much finer granular predictions than current bulk models where only the most fragrant naturally derived ingredients are considered to represent the entire composition.

[0025] In certain embodiments in which at least one naturally derived fragrance ingredient is associated with only one constituent compound, the method further comprises a step of calculating a psychophysical intensity of said naturally derived fragrance ingredient as a function of the calculated gas phase concentration of the constituent compound, and the displaying step is configured to display the calculated psychophysical intensity over time.

[0026] These provisions allow for accurate prediction of the amount of each composition component in a gaseous state, the components in such state having the ability to be sensed by the intended composition target.

[0027] In certain embodiments where the at least one naturally derived fragrance ingredient is associated with at least two constituent compounds, the method further comprises: - a first step of matching values ​​for the concentration for each constituent compound with a corresponding dose-response curve to provide a perceived intensity value for that compound; - a second step of matching each of said perceived intensity values ​​to a universal dose-response curve to provide artificial constituent compound concentration values; - adding each of the artificial constituent compound concentration values ​​to form a virtual concentration value; - A third step in which the hypothetical concentration values ​​are matched to generic dose-response curves to provide total perceived intensity values ​​for naturally derived fragrance ingredients. The method further includes the step of computing an overall psychophysical intensity, the overall psychophysical intensity comprising: The displaying step is configured to display the overall psychophysical intensity calculated over time.

[0028] These provisions allow for the determination of an overall naturally occurring component psychophysical potency that is not a linear sum of the psychophysical potencies of the underlying constituent compounds.

[0029] In certain embodiments where at least two naturally derived fragrance ingredients are selected, the method further comprises: - a first step of matching a value for the concentration for each naturally derived fragrance ingredient to a universal dose-response for the compound to provide a perceived intensity value for that naturally derived fragrance ingredient; - a second step of matching each of said perceived intensity values ​​to a generic dose-response curve for naturally derived fragrance ingredients to provide artificial naturally derived fragrance ingredient concentration values; - adding each of the artificial naturally occurring fragrance ingredient concentration values ​​to form a virtual concentration value; - a third step of matching the hypothetical concentration value to a generic dose-response curve for a naturally derived fragrance ingredient to provide a total perceived intensity value for the composition comprising said naturally derived fragrance ingredient; The method further includes the step of computing an overall psychophysical intensity, the overall psychophysical intensity comprising: The displaying step is configured to display the overall psychophysical intensity calculated over time.

[0030] These offerings allow for accurate prediction of the perceived intensity of the composition as a whole and of each naturally derived ingredient considered individually, allowing for much finer granular predictions than current bulk models where only the most fragrant naturally derived ingredients are considered to represent the entire composition.

[0031] In certain embodiments, at least two naturally derived fragrance ingredients are selected, and the method further comprises a step of calculating a psychophysical intensity linearity of the composition of said at least two naturally derived fragrance ingredients based on the calculated psychophysical intensity of each of the selected naturally derived fragrance ingredients over time, and the displaying step is configured to display the psychophysical intensity linearity of the composition of said at least two naturally derived fragrance ingredients.

[0032] These offerings allow for accurate prediction of the evolution of the perceived intensity of the entire composition and of each naturally derived ingredient considered individually, allowing for much more granular predictions than current bulk models, where only the most fragrant naturally derived ingredients are considered to represent the entire composition.

[0033] In certain embodiments, a method subject of the present invention includes the steps of selecting a naturally derived fragrance ingredient identifier if the psychophysical intensity at a given time is below a specified value, and displaying said naturally derived fragrance ingredient identifier.

[0034] These provisions allow for the identification of naturally occurring components that provide an insufficient contribution at a given time after dispersion on a substrate, and allow for correction of the composition by removal of said naturally occurring components or by increasing the initial amount of said naturally occurring components.

[0035] In certain embodiments, at least two naturally derived fragrance ingredients are selected to form the composition, and the method further comprises calculating the composition evolution over time as a function of the calculated evaporation over time.

[0036] These provisions allow for the measurement of component interactions as a driver of compositional evolution over time.

[0037] In certain embodiments, the method of the present invention comprises: - controlling the deposition of compounds constituting naturally occurring fragrance ingredients in an inert container; - generating an air flow directed towards the deposited composition; - measuring the amount of evaporated constituent compounds at different measurement times; - calculating the evaporation rate as a function of the measured amount of evaporated constituent compounds; - calculating the volatility as a function of the calculated evaporation rate; - storing the calculated evaporation rate and the calculated volatility in a database; The method includes the step of constructing a database of physical parameters of liquid naturally derived fragrance ingredients, comprising:

[0038] These properties allow the database construction method to accurately measure the evaporation rate and volatility of naturally derived ingredients.Preferably, these naturally derived ingredients are selected to be of a single type, to provide a method for constructing a physical parameter database of a single type of naturally derived ingredient.For fragrance design, these evaporation rate and volatility data allow prediction of fragrance behavior over time.

[0039] Such an approach links evaporation rate to volatility, unlike the prior art which links vapor pressure to volatility. Unlike vapor pressure, which is very difficult to measure reliably, especially at room temperature, evaporation rate provides an accurate result.

[0040] In certain embodiments, the method of the present invention comprises: - calculating a gas phase concentration of at least one of the constituent compounds for a given volatility of the compound; - measuring psychophysical intensities of constituent compounds for at least one of said gas phase concentrations; - modeling a mathematical expression of psychophysical intensity as a function of gas phase concentration based on at least two of the measured gas phase concentration values; - recording the modeled parameters of the psychophysical intensity equation in a database; Includes.

[0041] These provisions allow the perceived intensity of the fragrance of naturally derived ingredients to be related to the concentration of said naturally derived ingredients in the user's headspace.

[0042] In the case of fragrance design, these provisions allow for the prediction of fragrance perceived intensity over time.

[0043] In certain embodiments, the method subject of the present invention comprises multiple steps of controlled deposition of constituent naturally occurring components at different temperatures, and the evaporation rate is calculated for each said temperature and stored during the storing step.

[0044] For fragrance design, these evaporation rate and volatility data allow prediction of fragrance behavior over time for a given number of temperatures that may represent the temperatures the fragrance is intended to be used in. Such data allows for more accurate prediction of fragrance performance behavior.

[0045] According to a second aspect, the present invention provides a fragrance physical composition evaporation prediction system for providing predictive fragrance performance metrics, comprising: - means for selecting at least one naturally derived fragrance ingredient identifier in a computerized interface; - for each selected naturally derived fragrance ingredient, means for inputting the amount of said naturally derived fragrance ingredient; - means for determining at least one constituent compound identifier associated with at least one said naturally derived fragrance ingredient identifier; - for at least one of the determined constituent compound identifiers, means for obtaining an evaporation amount of the constituent compound; - means for aggregating the calculated evaporation amount of at least one constituent compound identifier for at least one naturally derived fragrance ingredient identifier; - displaying, for at least one naturally derived fragrance ingredient identifier, an indication of the amount of evaporation of said ingredient over time as a function of the aggregated amount of evaporation of at least one constituent compound identifier; We aim to create a system that includes

[0046] Such a provision provides similar advantages to the subject fragrance physical parameter evaporation prediction method of the present invention. [Brief description of the drawings]

[0047] Other advantages, objects and particular features of the present invention will become apparent from the following non-exhaustive description of at least one particular method or system that is the subject of the invention, taken in conjunction with the drawings attached hereto. [Figure 1] FIG. 1 is a schematic representation of a Stephan tube used in the current evaporation model. [Diagram 2] FIG. 1 represents, generally in the form of a flow chart, a sequence of particular steps of the database construction method that is the subject of the present invention; [Diagram 3] FIG. 1 represents, generally in the form of a flow chart, the sequence of particular steps of the prediction method that is the subject of the present invention. [Figure 4] 1 is a diagrammatic representation of a particular embodiment of a system capable of implementing the database construction method that is the subject of the present invention; [Diagram 5] FIG. 1 is a diagrammatic representation of a particular embodiment of a system capable of implementing the prediction method that is the subject of the present invention. [Figure 6] FIG. 1 is a schematic representation of the results of a mathematical equation relating the psychophysical perceived intensity of a compound to the gas phase concentration of said compound. [Figure 7] FIG. 2 is a schematic representation of the psychophysical intensity of a first sample compound as a function of time. [Figure 8] FIG. 2 is a schematic representation of the psychophysical strength of a second sample compound as a function of time. [Figure 9]FIG. 2 is a schematic representation of the psychophysical strength of a composition comprising first and second sample compounds as a function of time. [Figure 10] FIG. 1 represents, generally in the form of a flow chart, the sequence of particular steps of the prediction method that is the subject of the present invention. [Figure 11] FIG. 1 represents, generally in the form of a flow chart, the sequence of particular steps of the prediction method that is the subject of the present invention. [Figure 12] FIG. 1 is a diagrammatic representation of a particular embodiment of a system capable of implementing the prediction method that is the subject of the present invention.

[0048] Detailed Description of the Invention This description is not exhaustive, as each feature of one embodiment may be advantageously combined with other features of other embodiments.

[0049] Various inventive concepts may be embodied as one or more methods, an example of which is provided. The acts performed as part of a method may be ordered in any suitable manner. Thus, while shown as sequential acts in the exemplary embodiments, embodiments may be constructed in which acts are performed in an order different from that shown, which may include performing some acts simultaneously.

[0050] As used herein in the specification and claims, the indefinite articles "a" and "an" should be understood to mean "at least one," unless clearly indicated to the contrary.

[0051] The term "and / or" as used in the present specification and claims should be understood to mean "either or both" of the elements so conjoined, i.e., elements that may be conjunctive or disjunctive. Multiple elements listed with "and / or" should be interpreted in the same manner, i.e., "one or more" of the elements so conjoined. Other elements may optionally be present other than the elements specifically identified by the "and / or" clause, whether related or unrelated to those elements specifically identified. Thus, as a non-limiting example, a reference to "A and / or B," when used in conjunction with open-ended language such as "comprising," may refer in one embodiment to only A (optionally including elements other than B), in another embodiment to only B (optionally including elements other than A), in yet another embodiment to both A and B (optionally including other elements), and so forth.

[0052] As used herein and in the claims, "or" should be understood to have the same meaning as "and / or" defined above. For example, when separating items in a list, "or" or "and / or" should be interpreted as being inclusive, i.e., including at least one (but including more than one) of the number or list of elements and optionally additional items not in the list. Only terms clearly indicating the opposite, such as "only one of" or "exactly one of," or "consisting of," when used in the claims, will refer to the inclusion of exactly one element of a number or list of elements. In general, the term "or" as used herein shall be interpreted as indicating exclusive alternatives (i.e., "either one, but not both") when preceded by an exclusive term, such as "either," "one of," "only one of," or "exactly one of." "Consisting essentially of," when used in the claims, shall have its ordinary meaning as used in the field of patent law.

[0053] As used in this specification and claims, the phrase "at least one" in connection with a list of one or more elements should be understood to mean at least one element selected from any one or more of the elements in the list of elements, and does not necessarily include at least one of every element specifically listed in the list of elements, and does not exclude any combination of elements in the list of elements. This definition also allows for the optional presence of elements other than those specifically identified in the list of elements to which the phrase "at least one" refers, whether or not related to those elements specifically identified. Thus, as a non-limiting example, "at least one of A and B" (or in other words, "at least one of A or B" or in other words, "at least one of A and / or B") may refer in one embodiment to at least one A optionally including more than one A with no B present (optionally including elements other than B), in another embodiment to at least one B optionally including more than one B with no A present (optionally including elements other than A), in yet another embodiment to at least one A optionally including more than one A and at least one B optionally including more than one B (optionally including other elements), etc.

[0054] In the claims, as well as in the preceding specification, all transitional phrases such as "comprising," "including," "carrying," "having," "containing," "involving," "holding," "composed of," and the like, are to be understood to be open-ended, i.e., to mean including but not limited to. Only the transitional phrases "consisting of" and "consisting essentially of" shall be closed or semi-closed transitional phrases, respectively.

[0055] The contents of patent application EP 3905254 are hereby incorporated by reference.

[0056] At this point it should be noted that the figures are not to scale.

[0057] In the context of this invention, a "compound" refers to a molecule, a mixture of isomers, a polymer, a component, or a solvent.

[0058] In the context of the present invention, "naturally derived components" refer to components obtained from biomass. Naturally derived components can be obtained by at least one extraction process of fresh or dried biomass at different operating temperatures, in the presence or absence of a solvent or solvent mixture. Non-limiting extraction processes can include steam distillation, distillation in the presence of water or an organic solvent such as ethanol, supercritical fluid extraction, in particular using CO2 as the supercritical fluid, Soxhlet extraction, ultrasound-assisted extraction, microwave extraction. Alternatively, naturally derived components can be obtained by infusion, i.e., by maceration of the biomass in alcohol. Non-limiting examples of naturally derived components can include essential oils, absolutes, extracts, concretes.

[0059] The naturally occurring component may be the sum of the constituent compounds or may be equivalent to the sum of such compounds.

[0060] It should be noted here that volatility itself does not have a defined, general thermodynamic quantity or value, but it is often described using vapor pressure or boiling point (for liquids). A high vapor pressure indicates high volatility, while a high boiling point indicates low volatility. Vapor pressures and boiling points are often presented in tables and charts that can be used to compare chemicals of interest.

[0061] In the context of the present invention, volatility is preferably expressed in units of concentration, such as grams of compound per liter of air, which corresponds to the maximum concentration that the gaseous form of the compound can have in equilibrium with its liquid or solid phase in a closed system.

[0062] Volatility can be used to measure the intensity of a component as a function of its gas phase concentration, which can define the fragrance detection threshold (the gas phase concentration at which a fragrance can be detected).

[0063] In the context of the present invention, "psychophysical intensity" refers to the quantification of an individual's sensation to a given stimulus. Such a term should be understood in the context of the field of psychophysics, which refers to "the analysis of perceptual processes by studying the effects on a subject's experience or behavior of systematically varying the characteristics of a stimulus along one or more physical dimensions."

[0064] In the context of the present invention, a "volatile compound" refers to a compound that presents a high vapor pressure at normal room temperature. Such a compound evaporates at a temperature above a minimum temperature threshold, which represents the minimum temperature intended for the use of this compound. For example, if the compound is intended to be used in fragrance to be perceived in daily life, the minimum temperature may be 0°C. In this example, at temperatures above 0°C, the compound forms a vapor, which is called the "vapor phase". Such a compound can also be defined by the molecular weight of said compound. According to this definition method, a volatile compound is a compound that presents a molecular weight of less than 350 Da. Preferably, a volatile compound is a compound that presents a molecular weight of less than 325 Da. Preferably, a volatile compound is a compound that presents a molecular weight of less than 300 Da.

[0065] It should be noted that the term "inert" is intended to mean "not providing chemical interaction with the compound of interest." For example, in the context of FIG. 2, the inert container may be made of aluminum.

[0066] FIG. 2 shows a specific sequence of steps of the method that is the subject of the present invention. This method 100 for building a database of physical parameters of volatile liquid compounds comprises: - a step 105 of controlled deposition of a compound in an inert container; - generating 110 an air flow directed towards the deposited compound; - measuring 115 the amount of evaporated compound at different measurement times; - a step 120 of calculating the evaporation rate as a function of the measured amount of evaporated compound; - a step 125 of calculating the volatility depending on the calculated evaporation rate; - storing the calculated evaporation rate and the calculated volatility in a database 130; Includes.

[0067] The controlled deposition step 105 is performed, for example, by moving a predetermined amount of compound into or onto a container, set to spread over a predetermined surface. Such predetermination allows for comparison of results, since evaporation is partly due to the size surface of the compound in contact with the surrounding environment. The more parameters are set and predetermined, the more accurate the measurement of the evaporation rate will be.

[0068] The transfer of the amount of compound may be preferably performed using any known means for transferring small amounts of liquid, such as a pipette. Such transfer may be performed manually or automatically.

[0069] The compounds under consideration may be in the form of a liquid or in the form of a solid diluted in a liquid. Preferably, such compounds are pure substances. "Pure substance" is intended in this context to mean "predominantly containing said compound".

[0070] This controlled deposition step 105 is preferably performed at a controlled temperature throughout the evaporation measurements.

[0071] The evaporation rate is preferably measured under quasi-equilibrium conditions of controlled temperature, airflow and velocity to essentially mimic a closed thermodynamic system. Such an approach ensures that the evaporation rate can be easily related to thermodynamic quantities such as vapor pressure.

[0072] The step of generating 110 the airflow is performed, for example, using a pump or other airflow generating means. Preferably, the airflow represents an average airflow over a human skin. In a variant, several measurements 115 are performed for a set number of airflow intensities in order to calculate 120 the effect of the airflow on the evaporation rate of the compound.

[0073] The measuring step 115 is performed, for example, using a microbalance compound sensor downstream of the deposit of compound along the airflow, such a sensor being configured to determine the amount of compound sensed over time, thereby allowing the amount of evaporated compound to be determined.

[0074] Alternatively, the measuring step 115 is performed by lifting off the remaining material with a solvent, or by capturing the evaporated material in a cartridge and subsequently quantitating it by gas phase chromatography.

[0075] Step 120 of calculating the evaporation rate is performed by a computational means, such as a computer or server, depending on the nature of the information architecture of the particular embodiment under consideration. The calculated evaporation rate corresponds to the change in the amount of the compound measured during a given period of time divided by the length of said period.

[0076] Therefore, the evaporation rate is - temperature, - the surface of the container, - the amount of compound deposited, and - Air flow volume It can be a function of

[0077] Preferably, the maximum evaporation rate is used. Said maximum evaporation rate is taken into account in the case of 100% component concentration. If the component is diluted, the evaporation rate decreases proportionately.

[0078] The evaporation rate is always constant over the measurement time in quasi-equilibrium conditions (constant mass, temperature, constant pressure). The mass loss due to evaporation is very low, so this does not affect the system and the measurements are very close to equilibrium conditions.

[0079] The step 125 of calculating the volatility is performed by computational means, such as a computer or a server, depending on the nature of the information architecture of the particular embodiment considered. To obtain such volatility, preferably a linear regression model is obtained that links the evaporation rate to the concentration. Such a model can be achieved by measuring the evaporation rate and the relative gas-phase concentration for several initial component concentrations in the liquid or solid phase at pre-set experimental conditions corresponding to the equilibrium conditions. This allows the construction of a linear model that links the evaporation rate to the concentration at equilibrium.

[0080] Using the model described above, volatility is measured using a linear regression function that converts the pseudo-equilibrium evaporation rate (at standard conditions) to volatility.

[0081] In this embodiment, the evaporation rate is measured and then converted to volatility using the linear regression function. Such a relationship between evaporation rate at quasi-equilibrium conditions and volatility at equilibrium is a discovery made by the inventors.

[0082] The volatility is preferably measured on a pure compound and corresponds to the maximum evaporation rate of said compound at equilibrium.

[0083] The storing step 130 is performed, for example, by a computerized database accessible by computing means configured to perform the computations of the evaporation rate and volatility calculations. Such a database may be stored, for example, on a server.

[0084] In a more advanced embodiment, the method 100 further comprises a number of steps 105 of controlled deposition of the compound at different temperatures, and the evaporation rate is calculated for each said temperature and stored during a storing step 130.

[0085] In certain embodiments, the method 100 comprises: - calculating 135 at least one gas phase concentration of a compound for a given volatility of the compound; - measuring 140 a psychophysical intensity of the compound for at least one of said gas phase concentrations; - modeling 145 a mathematical expression of psychophysical intensity as a function of gas phase concentration based on at least two of the measured gas phase concentration values; - a step 150 of recording the modeled parameters of the psychophysical intensity formula in a database; Further includes:

[0086] The gas phase concentration can vary from zero to a maximum concentration of the compound equal to the volatility of the compound.

[0087] The step 135 of calculating at least one gas phase concentration is performed by a computing means, such as a computer or a server, depending on the nature of the information architecture of the particular embodiment under consideration. During this step 135 of calculating, as a function of the volatility, which is itself a maximum concentration. Such a value can be set, for example, to the volatility, half the volatility, or one hundredth of the volatility, etc.

[0088] In a variant, the calculating step 135 uses an indirect calculation method in which at least one concentration value is approximated from the amount of compound deposited above the smelling strip. Thus, the calculating step 135 can use a direct or indirect calculation method.

[0089] This concentration is then presented to the user by inserting a quantity of the evaporated compound into the air stream, thus allowing the calculation of the gas phase concentration of the compound, which is taken as the ratio of the amount of compound to the volume of air.

[0090] In more advanced embodiments, the compound is provided in liquid form rather than already evaporated, and the airflow is configured to carry the evaporated contents of the liquid compound. In such embodiments, setting the volume of the airflow allows the amount of evaporated compound to be determined over a given time period, using the calculated corresponding evaporation rate.

[0091] Measuring 140 the psychophysical intensity of the compound, if performed, is performed empirically, for example, by registering inputs representing the perceived intensity by a panel of users. Such inputs may be registered via any type of human machine interface. Such inputs are stored in a registry. Preferably, this measuring step 140 is performed at a range of given gas concentrations.

[0092] The modeling step 145 is performed by computational means, such as a computer or a server, depending on the nature of the information architecture of the particular embodiment under consideration. Such modeling is intended to perform a fit between a mathematical formula and sample data representing the average perceived intensity by a panel of users. Such a formula can be, for example, a sigmoid curve whose parameters are set to match the perceived intensity.

[0093] Such a sigmoid curve can be seen in FIG. 6, which shows: - an axis representing increasing gas-phase concentration of the compound modeled on a logarithmic scale; - the axis representing an increase in perceived psychophysical intensity, - for a given gas-phase concentration, a sample of the perceived intensity by a pool of users, and - A sigmoid curve that fits the sample distribution for a given gas phase concentration.

[0094] Such a modeled curve is called a "dose-response curve."

[0095] Preferably, the cycle of calculating gas phase concentration 135, measuring 140, and modeling 145 is repeated for several gas phase concentrations of a given compound. For example, a compound may be tested for gas phase concentrations ranging from zero to the volatility of the compound using this methodology.

[0096] Preferably, at least two gas phase concentrations of a given compound are addressed in this manner. Preferably, at least two gas phase concentrations of a given compound are addressed in this manner. Preferably, at least eight gas phase concentrations of a given compound are addressed in this manner. The more gas phase concentrations that are evaluated, the more accurate the modeling will be.

[0097] The recording step 150 is functionally similar to the saving step 130 .

[0098] 3 shows a specific sequence of steps of the method that is the subject of the present invention. This fragrance physical composition evaporation prediction method 200 for providing predictive fragrance performance metrics includes: - selecting 205 at least one compound identifier in a computerized interface; - for each selected compound, a step 210 of inputting the amount of said compound; - modeling 215 the deposition of the amount of each of the selected compounds on the virtual surface; - calculating by the calculation system for at least one modeled deposited compound an amount of evaporation of said compound in the air stream over at least two different times; - the amount of each of said compounds, a first value representing the virtual surface size of the deposited compound; a second value representing a virtual air flow directed at the deposited compound, configured to virtually evaporate the compound from the surface; - a third value representing the activity coefficient of each of said compounds; and - the evaporation rate or volatility associated with said compound stored in a database constructed according to the database construction method of FIG. 2; a step 220 of simulating as a function of - for each compound, a step 225 of displaying an index representative of the calculated vapor mass of said compound over time; Includes.

[0099] The step 205 of selecting at least one compound identifier is performed by any human-machine interface that allows the selection of at least one such identifier. In one particular embodiment, said human-machine interface is a mouse and / or keyboard that allows the selection of at least one identifier within the interface. Such identifiers can be compound names, compound logos or icons, or any references in a compound classification system.

[0100] The inputting step 210 can be automatic or manual. If this step is performed manually by an operator, this inputting step 210 is performed by any human machine interface that allows the input of said amount. Such a human machine interface can be a mouse and / or a keyboard that allows the input of said amount within an interface.

[0101] It should be noted that the term amount refers to either an absolute value in grams or moles or liters, or a relative value in parts of the total composition. For example, a composition containing 15 parts of compound A and 10 parts of compound B allows the amount of compounds A and B to be determined after determining the total volume of the composition. Such parts can be expressed, for example, by volume, molar amount, or mass.

[0102] The modeling step 215 is performed by computational means, such as a computer or a server, depending on the nature of the information architecture of the particular embodiment under consideration. In a particular embodiment, parameters are set during this step, which correspond to the intended use of the composition. For example, these parameters may correspond to the intended air flow over the composition, or the intended surface of the dispersion of said compound. In a variant, more complex parameters can be set, such as the distance of dispersion of the composition, from which the surface of deposition can be inferred. Such parameters can be set automatically or manually. In an automatic variant, the operator can select a parameter setting profile that automatically sets at least one parameter value.

[0103] The simulating step 220 is performed by a computing means, such as a computer or a server, depending on the nature of the information architecture of the particular embodiment under consideration.

[0104] During this simulating step 220, it is key to understand the difference between traditional diffusion assessment methods and strip assessment. Diffusion addresses the sole consideration of evaporation as a means of transporting compounds from the liquid bulk to the gas volume. Such models are extremely incomplete in their modeling of compositions that spread above a surface, such as fragrance above the skin.

[0105] On the skin, in a real fragrance application, there is only a very thin layer of fragrance, which spreads depending on how the fragrance is applied, the amount applied, the viscosity of the fragrance, its dilution in ethanol, and other such parameters. What this means is that this spread defines the surface of the fragrance that evaporates, which is the main factor that defines the release of the fragrance: the larger the surface, the more rapid the release of the fragrance.

[0106] For that reason, it makes more physical sense to evaluate fragrance stripping as defined in chemical engineering textbooks: Stripping or desorption is the transfer of gas dissolved in a liquid into a gas stream. It is this phenomenon that is simulated here.

[0107] Another way to understand this phenomenon is to consider that since volatiles exist as both a gas and a liquid when a fragrance is worn (obviously, fragrance exists in the air with the same composition as it does on the skin), this thin layer of volatile compounds is actually a gas dissolved in a liquid.

[0108] The stripping process modeled corresponds to the release of fragrance from the skin and takes into account: - Fragrance spread - the surface of the spread fragrance, which strongly influences the release of fragrance; - Air convection, which is the main force involved in liquid / gas mass transfer; - Compound volatility obtained by a conversion function from empirically measured evaporation rates rather than theoretical or equilibrium vapor pressure, defined as the pressure exerted by a vapor in thermodynamic equilibrium with its condensed phase (solid or liquid) in a closed system at a given temperature. Instead, this model uses the evaporation rate, which is the rate at which a component evaporates, expressed as mass / time units. Preferably, the equilibrium state is considered in small time steps and the fragrance composition on the skin is predicted in time steps, - Gas phase concentrations are modeled by using air convection rather than diffusion based on determined airflow.

[0109] Such a model is new and distinctly different from the Stephan tube diffusion model being modeled, as it describes a different phenomenon of stripping a thin layer of dissolved gas in a liquid, which reflects the reality of wearing a fragrance over a 6-8 hour period.

[0110] Such a model may, for example, use the following equation to estimate the evaporated mass of a compound at a given time interval: dm i / dt=(D i / e).Ax i .γ i .Vol i During the ceremony, -D i is the diffusion coefficient of the compound in air (m 2 s -1 ) and - e is the thickness of the stagnation layer and in particular represents a second value that represents the hypothetical air flow, - A(t) is the evaporation area (m 2 ), or a value that represents the virtual surface size of the deposited compound, -x i (t) is the liquid mole fraction of the compound, - γ i (t) is the activity coefficient of the compound, which can be set to a value of 1, for example; - Vol i is the volatility of the compound (micrograms / m 3 Air).

[0111] Validation of such models also uses values ​​representing surface characteristics of a virtual surface on which compounds are deposited and evaporated over time, the computational parameters being configured to provide compound interaction characteristics like human skin.

[0112] These values ​​may be set to common or individual empirical constants for simplicity.

[0113] In such a simplified model, the equations may be set out as follows: dm i / dt=K.(m i (t)) / (sum(t)).Vol i During the ceremony, - K is the evaporation constant that represents the specific experimental conditions that mimic fragrance evaporation from the skin, and K is an empirical value obtained by fitting a fragrance evaporation experiment to a model at standard conditions; -m i (t) is the mass of compound i at time t, - sum(t) is the total mass of all compounds at time t, - Vol i is the volatility of the compound (micrograms / m 3 Air).

[0114] The calculations of the simulating step 220 can be performed after the compounds are selected and the amounts are set, or before, in which case the calculation results are stored and acted upon after the compounds are selected and the amounts are set.

[0115] The displaying step 225 is performed, for example, by a screen configured to display a user interface through which an operator can view the results of the simulation.

[0116] Figure 7 shows a sample curve representing the remaining mass of a compound at different time steps: - the horizontal axis 705 represents time measured in time steps; - the vertical axis 710 represents the remaining amount of the compound; A curve 715, or a curve approximation, or an extrapolation curve, or an interpolation curve, is shown.

[0117] In certain embodiments, the method 200 of FIG. 3 further includes a step 230 of calculating a gas phase concentration of the virtually evaporated compound as a function of the calculated amount of evaporation, and the displaying step 225 is configured to display the calculated gas phase concentration.

[0118] The step of calculating 230 the gas phase concentration is performed by a computing means such as a computer or server, depending on the nature of the information architecture of the particular embodiment under consideration, for example.

[0119] In such a calculating step 230, a fixed air volume is preferably set where stripping occurs. The more compound evaporates from the surface, the more the gas phase concentration increases. The gas phase concentration is calculated by dividing the total evaporated mass in a given period by the air volume that strips the mass over that period. A more complex embodiment provides a dynamic air volume that increases over time, where the evaporated mass for each time interval is divided by the maximum air volume.

[0120] It should be noted that the compounds in the composition compete for the ability to evaporate, and therefore variations in the compound mix and the relative amount ratios between the compounds will change the concentration of each compound in the air, thereby changing the perceived odor of the composition.

[0121] The result of such a computing step 230 is shown in FIG. 8, which shows that: - the horizontal axis 805 represents time measured in time steps, - the vertical axis 810 represents the concentration of the compound; A curve 815, or a curve approximation, or an extrapolation curve, or an interpolation curve, is shown.

[0122] Figure 8 shows that the concentration of compounds in the air gap can change over time for a given composition formula, for example, the compound being studied may evaporate preferentially in the first moments after dispersion of the composition. After a given time, this first compound may evaporate secondarily, unlike the second compound. Thus, compound interactions are highly influential on the performance of the composition in terms of the relative compound concentrations in the headspace over time.

[0123] In certain embodiments, the method 200 of FIG. 3 further includes a step 235 of calculating a psychophysical intensity for each selected compound as a function of the calculated gas phase concentration, and the displaying step 225 is configured to display the calculated psychophysical intensity over time.

[0124] The step 235 of computing psychophysical intensities is performed by a computing means, such as a computer or a server, depending on the nature of the information architecture of the particular embodiment under consideration.

[0125] Such a calculating step 235 may be performed by matching the gas phase concentration of the compound with a corresponding dose-response curve value.

[0126] The result of such a computing step 235 is shown in FIG. 9, which shows that: - the horizontal axis 905 represents time measured in time steps, - the vertical axis 910 represents the perceived intensity of the compound at said time step, A curve 915, or a curve approximation, or an extrapolation curve, or an interpolation curve, is shown.

[0127] In certain embodiments, at least two compounds are selected, and the method 200 shown in FIG. 3 further comprises a step 240 of calculating an overall psychophysical potency of the concentrations of each selected compound, and the displaying step 225 is configured to display the calculated overall psychophysical potency over time.

[0128] At this stage, it should be appreciated that the psychophysical potency of a compound at a given gas phase concentration is better represented when the psychophysical potency is considered logarithmically.

[0129] To assess the overall intensity of a composition made up of several fragrances, a step 240 of calculating an overall psychophysical intensity may be carried out by: - a first step 241 of matching values ​​for the concentration for each compound with a corresponding dose-response curve to provide a perceived intensity value for that compound; - a second step 242 of matching each of said perceived intensity values ​​to a generic dose-response curve to provide an artificial compound concentration value; - adding 243 each of the artificial compound concentration values ​​to form a virtual concentration value; a third step 244 of matching the virtual concentration value to a generic dose-response curve to provide a total perceived intensity value for the composition; It may further include.

[0130] This differs significantly from the prior art, which uses Stevens' power law, an oversimplification that implies that the strength of a mixture corresponds to the strength of its strongest component. Such methods give empirically erroneous results.

[0131] Particular embodiments include - a first step of matching a value for concentration for each compound with a corresponding dose-fragrance descriptor intensity curve to provide a perceived intensity of fragrance value for that compound; - a second step of matching each of said perceived intensity values ​​with a generic dose fragrance descriptor intensity curve to provide an artificial compound concentration value; - adding each of the artificial compound concentration values ​​to form a virtual concentration value; a third step of matching the hypothetical concentration value against a generic dose fragrance descriptor intensity curve to provide a total perceived fragrance descriptor intensity value for the composition; The method further includes a step 240 of calculating an overall fragrance intensity, including:

[0132] It should be appreciated that such an embodiment requires prior modeling of the mathematical expression of the fragrance descriptor intensity relative to concentration, which can be derived from empirical measurements of the psychophysical intensity for a given fragrance at different compound concentration levels.

[0133] In a further embodiment, if a compound is associated with multiple odors, the concentration of said compound can be divided by two or according to a specific weighting rule before the first step of matching.

[0134] The step 240 of computing the overall psychophysical intensity is performed by a computing means, such as a computer or a server, depending on the nature of the information architecture of the particular embodiment under consideration.

[0135] In certain embodiments, at least two compounds are selected, and the method 200 shown in FIG. 3 further comprises a step 245 of calculating a psychophysical intensity linearity of the composition of the at least two compounds based on the calculated psychophysical intensity of each of the selected compounds over time, and the displaying step 225 is configured to display the psychophysical intensity linearity of the composition of the at least two compounds.

[0136] Linearity can be understood as a measure of the uniformity of the relative psychophysical intensities in a composition over time. If compound A is perceived twice as intense as compound B for most time intervals, the composition is more linear than if compound B is more perceptible than compound A after a given time interval.

[0137] The step 245 of computing psychophysical intensity linearity is performed by a computing means, such as a computer or a server, depending on the nature of the information architecture of the particular embodiment under consideration.

[0138] In certain embodiments, the method 200 shown in FIG. 3 further comprises a step 250 of selecting a compound identifier and a step 255 of displaying said compound identifier if the psychophysical intensity at a given time is below a specified value.

[0139] The selecting step 250 is performed by a computational means, such as a computer or a server, depending on the nature of the information architecture of the particular embodiment under consideration. This selecting step 250 is preferably performed automatically.

[0140] During this selection step 250, the corresponding compound is selected if the calculated psychophysical intensity falls below a specified threshold, which may be statically or dynamically set, e.g., the threshold varies depending on the maximum recorded psychophysical intensity for a given time interval.

[0141] This allows prediction of compounds that have decreased in perceived intensity at a given time from the initial deposition.

[0142] The displaying step 255 is similar to the displaying step 225, for example, but in a different interface or element of the interface.

[0143] In certain embodiments, at least two compounds are selected to form a composition, and the method 200 shown in FIG. 3 further includes a step 260 of calculating the composition evolution over time as a function of the calculated evaporation over time.

[0144] The step 260 of computing the compositional evolution over time is performed by a computing means such as a computer or server, depending on the nature of the information architecture of the particular embodiment under consideration.

[0145] In such a calculating step 260, the evaporation amount of each compound is simulated, making it possible to determine the remaining amount of each compound in the liquid state, and therefore the composition in the liquid state.

[0146] Evaporation of a composition can be measured, for example, in the relative amount of compound that is not yet suspended in a volume of air.

[0147] In a particular embodiment, the method 200 of FIG. - a step 105 of controlled deposition of a compound in an inert container; - generating 110 an air flow directed towards the deposited compound; - measuring 115 the amount of evaporated compound at different measurement times; - a step 120 of calculating the evaporation rate as a function of the measured amount of evaporated compound; - a step 125 of calculating the volatility depending on the calculated evaporation rate; - storing the calculated evaporation rate and the calculated volatility in a database 130; The method further includes a step 100 of constructing a physical parameter database of the liquid compound, the step including:

[0148] Such steps are disclosed with respect to FIG.

[0149] It should be appreciated that such a process 200 may be used in the following manner: - A user of the perfume design interface logs into the platform via a computerized interface; - a user creates a new fragrance by creating a composition containing at least one compound; - the user specifies the compound amount intended, either relative or absolute; - a computational architecture then computes the evaporation of each compound for a time step of a prescribed amount; - The interface shows one or more graphs showing the evolution of composition for a compound composition, or the evolution of gas phase concentration or perceived intensity for an entire compound or composition.

[0150] The present invention allows for enhanced fragrance creation, for example, by predicting the outcome of a fragrance's creation, its duration, and the evolution of its composition, odor and intensity over time.

[0151] 4 shows, not to scale, a schematic representation of a particular embodiment of the subject system 300 of the present invention. The liquid compound physical parameter database building system 300 includes: - means 305 for controlled deposition of a compound in an inert container 306; - means 310 for generating an air flow directed towards the deposited compound; - means 315 for measuring the amount of evaporated compound at different measurement times; - means 320 for calculating the evaporation rate as a function of the measured amount of evaporated compound; - means 325 for calculating the volatility depending on the calculated evaporation rate; - means 330 for storing the calculated evaporation rate and the calculated volatility in a database; Includes.

[0152] The means for controlled deposition 305 correspond to the variants disclosed in relation to the controlled deposition step 105 shown in Figure 2. Such means 305 are, for example, a manual or automatic pipette.

[0153] The means 310 for generating an air flow correspond to the variants disclosed in relation to the step 110 for generating an air flow shown in Fig. 2. Such means 310 are, for example, a pump.

[0154] The means for measuring 315 correspond to the variants disclosed in relation to the measuring step 115 shown in Figure 2. Such means 315 are for example sensors of the presence and amount of compounds.

[0155] The means 320 for calculating the evaporation rate correspond to the variants disclosed in relation to the step 120 for calculating the evaporation rate shown in figure 2. Such means 320 are for example a computer or a server.

[0156] The means 325 for calculating volatility corresponds to the variants disclosed in relation to the step 125 for calculating volatility shown in Fig. 2. Such means 325 is for example a computer or a server.

[0157] The means for storing 330 correspond to the variants disclosed in relation to the storing step 330 shown in Fig. 2. Such means 330 is, for example, a database accessible over an information network.

[0158] 4 illustrates, not to scale, a schematic representation of a particular embodiment of the subject system 400 of the present invention. This fragrance physical parameter evaporation prediction system 400 for providing predictive fragrance performance metrics includes: - means 405 for selecting at least one compound identifier in a computerized interface; - for each selected compound, means 410 for inputting the amount of said compound; - means 415 for modelling the deposition of the amount of each selected compound on the virtual surface; - calculating by the calculation system for at least one modeled deposited compound an amount of evaporation of said compound in the air stream over at least two different times; - the amount of each of said compounds, a first value representing the virtual surface size of the deposited compound; a second value representing a virtual air flow directed at the deposited compound, configured to virtually evaporate the compound from the surface; - a third value representing the activity coefficient of each of said compounds; - evaporation rates associated with said compounds stored in a database constructed according to the database construction method of FIG. 2; a fourth value representing a surface characteristic of a virtual surface on which a compound is deposited and evaporated over time, the computational parameters being configured to provide compound interaction characteristics like human skin; as a function of - means 425 for displaying, for each compound, an index representative of the calculated evaporation mass of said compound over time; Includes.

[0159] The means for selecting 405 correspond to the variants disclosed in relation to the selecting step 205 shown in Fig. 3. Such means 405 are, for example, a keyboard and / or a mouse allowing the control of a computerized interface.

[0160] The means for inputting 410 correspond to the variants disclosed in relation to the inputting step 210 shown in Fig. 3. Such means 410 are, for example, a keyboard and / or a mouse allowing the control of a computerized interface.

[0161] The means for modeling 415 corresponds to the variants disclosed in relation to the modeling step 215 shown in Fig. 3. Such a means 410 is for example a computer or a server.

[0162] The means for modeling 420 corresponds to the variants disclosed in relation to the modeling step 220 shown in Fig. 3. Such a means 420 is for example a computer or a server.

[0163] The means for displaying 425 correspond to the variants disclosed in relation to the displaying step 225 shown in Fig. 3. Such means 425 is, for example, a computer screen.

[0164] 10 is a schematic representation of a particular embodiment of the subject method 1000 of the present invention. This fragrance physical composition evaporation prediction method 1000 to provide predictive fragrance performance metrics includes: - selecting 1005 at least one naturally derived fragrance ingredient identifier in a computerized interface; - for each selected naturally derived fragrance ingredient, a step 1010 of inputting the amount of said naturally derived fragrance ingredient; - determining 1011 at least one constituent compound identifier associated with at least one said naturally derived fragrance ingredient identifier; - for at least one of the determined constituent compound identifiers, obtaining 1020 an evaporation amount of the constituent compound; - a step 1024 of aggregating the obtained evaporation amount of at least one constituent compound identifier for at least one naturally derived fragrance ingredient identifier; - displaying 1025, for at least one naturally derived fragrance ingredient identifier, an indication of the amount of evaporation of said ingredient over time as a function of the aggregated amount of evaporation of at least one constituent compound identifier; Includes.

[0165] In certain embodiments, the obtaining step 1020 includes, by a computing system, determining, for at least one constituent compound, the amount of evaporation of said compound in the air stream over at least two different times: - the amount of each of said constituent compounds, a first value representing the virtual surface size of the deposited constituent compound; a second value representing a virtual air flow directed at the deposited constituent compound, configured to virtually evaporate the constituent compound from the surface; - a third value representing the activity coefficient of each of said constituent compounds; and - the evaporation rate or volatility associated with said constituent compounds; The method is configured to calculate the eigenvalue as a function of

[0166] In certain embodiments, the obtaining step 1020 is configured to obtain the evaporation amount of the constituent compound from a database.

[0167] In certain embodiments, method 1000 further includes step 1030 of calculating a gas phase concentration of the evaporated naturally derived fragrance ingredient as a function of the calculated evaporation amount, and displaying step 1025 is configured to display the calculated gas phase concentration.

[0168] In certain embodiments, at least one naturally derived fragrance ingredient is associated with only one constituent compound, and the method further comprises a step 1035 of calculating a psychophysical intensity of said naturally derived fragrance ingredient as a function of the calculated gas phase concentration of the constituent compound, and the displaying step 1025 is configured to display the calculated psychophysical intensity over time.

[0169] Such an embodiment is analogous to a single compound composition.

[0170] In certain embodiments, the at least one naturally derived fragrance ingredient is associated with at least two constituent compounds, and the method further comprises: - a first step 1041 of matching values ​​for the concentration for each constituent compound with a corresponding dose-response curve to provide a perceived intensity value for that compound; - a second step 1042 of matching each of said perceived intensity values ​​to a generic dose-response curve to provide artificial constituent compound concentration values; - adding 1043 each of the artificial constituent concentration values ​​to form a virtual concentration value; a third step 1044 of matching the hypothetical concentration values ​​to a generic dose-response curve to provide a total perceived intensity value for the naturally derived fragrance ingredient; The method further includes a step 1040 of calculating an overall psychophysical intensity, the step including: The displaying step is configured to display the overall psychophysical intensity calculated over time.

[0171] Such an embodiment is illustrated in FIG. 6, where the naturally occurring component is considered to be represented by two constituent compounds, each of which is associated with a separate dose-response curve 621 and 622. To obtain the overall psychophysical strength of the naturally occurring component, the concentrations 623 and 624 of each constituent compound are matched to the respective dose-response curves 621 and 622 to obtain a nominal psychophysical strength for each constituent compound. These nominal psychophysical strengths are then matched to a generic dose-response curve 620 to obtain artificial constituent concentration values ​​623' and 624' for each constituent compound. The concentrations of each constituent compound are then added together as if the constituent compounds were of the same nature, and the total concentration 626 is matched to the generic dose-response curve 620 to generate an overall psychophysical strength 627 for the naturally occurring component.

[0172] In certain embodiments, at least two naturally derived fragrance ingredients are selected, as shown in FIG. 10, and the method comprises: - a first step 1061 of matching a value for the concentration for each naturally derived fragrance ingredient to a universal dose-response for the compound to provide a perceived intensity value for that naturally derived fragrance ingredient; - a second step 1062 of matching each of said perceived intensity values ​​with a generic dose-response curve for naturally derived fragrance ingredients to provide artificial naturally derived fragrance ingredient concentration values; - adding 1063 each of the artificial naturally occurring fragrance ingredient concentration values ​​to form a virtual concentration value; - a third step 1064 of matching the hypothetical concentration value to a generic dose-response curve for a naturally derived fragrance ingredient to provide a total perceived intensity value for the composition comprising said naturally derived fragrance ingredient; The method further includes a step 1060 of calculating an overall psychophysical intensity, the step including: The displaying step is configured to display the overall psychophysical intensity calculated over time.

[0173] Step 1061 of matching the concentration values ​​for each naturally occurring fragrance ingredient to generic dose-response curves for the constituent compounds to obtain an artificial psychophysical intensity.

[0174] This artificial psychophysical intensity is matched 1062 with a generic dose-response curve for a naturally occurring chemical component, which is similar to a generic dose-response curve for a compound but can be obtained for a sample composed of naturally occurring chemical components, to obtain the artificial chemical component concentration.

[0175] These artificial concentrations are then summed 1063 and matched 1064 to a generic dose-response curve for the naturally occurring chemical components to obtain a composite psychophysical strength for the composition of naturally occurring chemical components.

[0176] In certain embodiments, at least two naturally derived fragrance ingredients are selected, and the method further comprises a step 1045 of calculating a psychophysical intensity linearity of the composition of said at least two naturally derived fragrance ingredients based on the calculated psychophysical intensity of each of the selected naturally derived fragrance ingredients over time, and the displaying step 1025 is configured to display the psychophysical intensity linearity of the composition of said at least two naturally derived fragrance ingredients.

[0177] In certain embodiments, the method 1000 includes a step 1050 of selecting a naturally derived fragrance ingredient identifier if the psychophysical intensity at a given time is below a specified value, and a step 1055 of displaying said naturally derived fragrance ingredient identifier.

[0178] In certain embodiments, at least two naturally derived fragrance ingredients are selected to form the composition, and the method further comprises the step 260 of calculating the composition evolution over time as a function of the calculated evaporation over time.

[0179] In a particular embodiment, the method 1000 comprises: - a step 105 of controlled deposition of compounds constituting naturally occurring fragrance ingredients in an inert container; - generating 110 an air flow directed towards the deposited composition; - measuring 115 the amount of evaporated constituent compounds at different measurement times; - a step 120 of calculating the evaporation rate as a function of the measured amount of evaporated constituent compounds; - a step 125 of calculating the volatility depending on the calculated evaporation rate; - storing the calculated evaporation rate and the calculated volatility in a database 130; The method includes a step of constructing 100 a database of physical parameters of liquid naturally occurring fragrance ingredients, the database including:

[0180] In a particular embodiment, the method 1000 comprises: - calculating 135 a gas phase concentration of at least one of the constituent compounds for a given volatility of the compound; - measuring 140 psychophysical intensities of constituent compounds for at least one of said gas phase concentrations; - modeling 145 a mathematical expression of psychophysical intensity as a function of gas phase concentration based on at least two of the measured gas phase concentration values; - a step 150 of recording the modeled parameters of the psychophysical intensity formula in a database; Includes.

[0181] In certain embodiments, the method 1000 includes multiple steps 105 of controlled deposition of constituent compounds at different temperatures, and the evaporation rate is calculated for each of said temperatures and stored during the storing step.

[0182] The distinctive steps of this method 1000 are similar to the equivalent steps disclosed with respect to FIGS.

[0183] As can be appreciated, when the method 200 of FIG. 2 is adapted to a naturally derived composition comprised of a plurality of constituents and representative compounds, the method 1000 can include: - determining 1011 at least one constituent compound; - step 1024 of aggregating the individual evaporation masses to determine a total naturally occurring component evaporation mass; Includes.

[0184] The determining step 1011 is performed, for example, by executing a dedicated software on a computing device. During this determining step 1011, the naturally occurring component is decomposed into a set of constituent compounds, for example, automatically or manually, via a user interface, either exhaustively or via a limited number of compounds known to represent the olfactory signature of the naturally occurring component. Such a relationship between the naturally occurring component and the constituent compounds can be obtained by entering it into a database, for example, by linking the corresponding constituent compound digital identifier to the naturally occurring component digital identifier. Such a link may correspond, for example, to a specific ratio of equivalent constituent compounds to a specific amount of the naturally occurring component.

[0185] For example, naturally occurring component A may be resolved into compounds A', A'', and A''', or may be represented by the sum of compounds B, C, and D (or the chemical equivalent thereof).

[0186] The summing step 1024 is performed, for example, by running dedicated software on a computing device. During the summing step 1024, for example, a sum of the vapor masses of the individual constituent compounds is obtained. In another example, the summing step 1024 is configured to calculate an average of the vapor masses of the individual constituent compounds. Other types of mathematical equations may be used during the summing step 1024.

[0187] In another embodiment, the method 1000 includes filtering the non-perceptible constituent compounds prior to the aggregating step 1024, and the remaining perceptible constituent compounds are used during the aggregating step 1024.

[0188] In certain embodiments, the tabulating step 1024 provides a metering mechanism to reflect the relative amounts or importance of the constituent compounds in the naturally derived fragrance ingredients.

[0189] Such a filtering step may be replaced or complemented by a determining step 1011, in which only perceptible constituent compounds may be selected.

[0190] With respect to the psychophysical intensities of the naturally occurring components, performing step 1040 of calculating an overall psychophysical intensity allows for a non-linear addition of the individual psychophysical intensities of the compounds that make up the naturally occurring component.

[0191] 11 is a schematic representation of a particular embodiment of the subject system 1100 of the present invention. This fragrance physical composition evaporation prediction system 1100 for providing predictive fragrance performance metrics includes: - means 1105 for selecting at least one naturally derived fragrance ingredient identifier in a computerized interface; - for each selected naturally derived fragrance ingredient, means 1110 for inputting the amount of said naturally derived fragrance ingredient; - means 1115 for determining at least one constituent compound identifier associated with at least one said naturally derived fragrance ingredient identifier; - means 1120 for obtaining, for at least one determined constituent compound identifier, an evaporation amount of said constituent compound; - means 1125 for aggregating the calculated evaporation amount of at least one constituent compound identifier for at least one naturally derived fragrance ingredient identifier; - means 1130 for displaying, for at least one naturally derived fragrance ingredient identifier, an indication of the amount of evaporation of said ingredient over time as a function of the aggregated amount of evaporation of at least one constituent compound identifier; Includes.

[0192] Particular embodiments of the means of the subject system 1100 of the present invention are equivalent to the means of the system 400 disclosed with reference to FIG. 4 or to the corresponding steps of the method 1000 disclosed with reference to FIG.

Claims

1. 1. A fragrance physical composition evaporation prediction method (1000) for providing predictive fragrance performance metrics, comprising: - selecting (1005) at least one naturally derived fragrance ingredient identifier in a computerized interface; - for each selected naturally derived fragrance ingredient, inputting (1010) the amount of said naturally derived fragrance ingredient; - determining (1011) at least one constituent compound identifier associated with at least one selected naturally derived fragrance ingredient identifier; - obtaining (1020) for at least one of said constituent compound identifiers determined an evaporation amount of said constituent compound; - aggregating (1024) said obtained evaporation amounts of at least one constituent compound identifier for at least one naturally derived fragrance ingredient identifier; - displaying (1025) for at least one naturally derived fragrance ingredient identifier an indication of said evaporation of said ingredient over time as a function of said aggregated evaporation of at least one constituent compound identifier; A prediction method (1000) comprising:

2. The obtaining step (1020) includes, by a computing system, determining, for at least one constituent compound, the amount of evaporation of the compound in the air stream over at least two different times: - the amount of each of said constituent compounds, a first value representing the virtual surface size of the deposited constituent compound, a second value representing a virtual air flow directed at the deposited constituent compounds, configured to virtually evaporate the constituent compounds from the surface; a third value representing the activity coefficient of each of said constituent compounds, and - evaporation rate or volatility associated with said constituent compounds The method of claim 1 , configured to calculate the eigenvalue as a function of

3. The prediction method (1000) of claim 1 or 2, wherein the obtaining step (1020) is configured to obtain the evaporation amount of the constituent compound from a database.

4. 3. The prediction method (1000) of claim 1 or 2, further comprising a step (1030) of calculating a vapor phase concentration of the evaporated naturally derived fragrance component as a function of the calculated evaporation amount, and wherein the displaying step (1025) is configured to display the calculated vapor phase concentration.

5. 5. The prediction method (1000) of claim 4, wherein at least one naturally occurring fragrance ingredient is associated with only one constituent compound, the method further comprising a step (1035) of calculating a psychophysical intensity of the naturally occurring fragrance ingredient as a function of the calculated gas phase concentration of the constituent compound, and the displaying step (1025) is configured to display the calculated psychophysical intensity over time.

6. wherein at least one naturally occurring fragrance ingredient is associated with at least two constituent compounds, and the method comprises: a first step (1041) of matching the values for the concentration for each constituent compound with the corresponding dose-response curve to provide a perceived intensity value for that compound; a second step (1042) of matching each of said perceived intensity values to a universal dose-response curve to provide artificial constituent compound concentration values; - adding (1043) each of the artificial constituent compound concentration values to form a virtual concentration value; a third step (1044) of matching said hypothetical concentration values with said generic dose-response curve to provide a total perceived intensity value for said naturally derived fragrance ingredient; and further comprising a step of computing (1040) an overall psychophysical intensity, including: the displaying step is configured to display the overall psychophysical intensity calculated over time. The prediction method (1000) of claim 5.

7. At least two naturally derived fragrance ingredients are selected, and the method comprises: a first step (1061) of matching the concentration values for each naturally derived fragrance ingredient with a generic dose-response for the compound against a corresponding dose-response curve to provide a perceived intensity value for that naturally derived fragrance ingredient; a second step (1062) of matching each of said perceived intensity values to a generic dose-response curve for naturally occurring fragrance ingredients to provide artificial naturally occurring fragrance ingredient concentration values; - adding (1063) each of the artificial naturally occurring fragrance ingredient concentration values to form a virtual concentration value; a third step (1064) of matching said hypothetical concentration value to a generic dose-response curve for naturally derived fragrance ingredients to provide a total perceived intensity value for the composition comprising said naturally derived fragrance ingredients; and further comprising a step of computing (1060) an overall psychophysical intensity, including: The prediction method (1000) of claim 5, wherein the displaying step is configured to display the overall psychophysical strength calculated over time.

8. 6. The prediction method (1000) of claim 5, wherein at least two naturally-derived fragrance ingredients are selected, the method further comprising a step (1045) of calculating a psychophysical intensity linearity of the composition of the at least two naturally-derived fragrance ingredients based on the calculated psychophysical intensity of each of the selected naturally-derived fragrance ingredients over time, and wherein the displaying step (1025) is configured to display the psychophysical intensity linearity of the composition of the at least two naturally-derived fragrance ingredients.

9. 6. The prediction method (1000) of claim 5, further comprising the steps of selecting (1050) a naturally derived fragrance ingredient identifier and displaying (1055) the naturally derived fragrance ingredient identifier if the psychophysical intensity at a given time is below a specified value.

10. 3. A prediction method (1000) according to claim 1 or 2, wherein at least two naturally occurring fragrance ingredients are selected to form a composition, and the method further comprises a step (260) of calculating the composition evolution over time as a function of the evaporation amount calculated over time.

11. - a step (105) of controlled deposition of the compounds constituting said naturally occurring fragrance ingredients in an inert container; - generating (110) an air flow directed towards the deposited constituent compounds; - measuring (115) the amount of evaporated constituent compounds at different measurement times; - calculating (120) the evaporation rate depending on the measured amount of evaporated constituent compounds; - calculating (125) the volatility depending on said calculated evaporation rate; - storing (130) said calculated evaporation rate and said calculated volatility in a database; 3. The prediction method (1000) of claim 1 or 2, comprising a step (100) of building a physical parameter database of liquid naturally occurring fragrance ingredients, comprising:

12. - calculating (135) the gas phase concentration of at least one of the constituent compounds for a given volatility of the compound; - measuring (140) the psychophysical intensity of the constituent compounds for at least one of said gas phase concentrations; - modeling (145) a mathematical expression of psychophysical intensity as a function of gas phase concentration based on at least two of the measured gas phase concentration values; - recording (150) the modelled parameters of the psychophysical intensity formula in a database; The method (1000) of claim 11, further comprising:

13. 12. The method (1000) of claim 11, comprising a plurality of steps (105) of controlled deposition of constituent compounds at different temperatures, wherein the evaporation rate is calculated for each of the temperatures and stored during the storing step.

14. 1. A fragrance physical composition evaporation prediction system (1100) for providing predictive fragrance performance metrics, comprising: - means (1105) for selecting at least one naturally derived fragrance ingredient identifier in a computerized interface; - for each selected naturally derived fragrance ingredient, means (1110) for inputting the amount of said naturally derived fragrance ingredient; - means (1115) for determining at least one constituent compound identifier associated with at least one said naturally occurring fragrance ingredient identifier; means (1120) for obtaining, for at least one of said constituent compound identifiers determined, the evaporation amount of said constituent compound; - means (1125) for aggregating the calculated evaporation amount of at least one constituent compound identifier for at least one naturally derived fragrance ingredient identifier; - means (1130) for displaying, for at least one naturally derived fragrance ingredient identifier, an indication of the evaporation of said ingredient over time as a function of the aggregated evaporation of at least one constituent compound identifier; A prediction system (1100) comprising:

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