WO2023078907A1 - Volatile liquid chemical compound physical parameter database construction method and fragrance compositon evaporation prediction method - Google Patents
Volatile liquid chemical compound physical parameter database construction method and fragrance compositon evaporation prediction method Download PDFInfo
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- WO2023078907A1 WO2023078907A1 PCT/EP2022/080520 EP2022080520W WO2023078907A1 WO 2023078907 A1 WO2023078907 A1 WO 2023078907A1 EP 2022080520 W EP2022080520 W EP 2022080520W WO 2023078907 A1 WO2023078907 A1 WO 2023078907A1
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- 150000001875 compounds Chemical class 0.000 title claims abstract description 318
- 239000003205 fragrance Substances 0.000 title claims abstract description 204
- 238000001704 evaporation Methods 0.000 title claims abstract description 89
- 230000008020 evaporation Effects 0.000 title claims abstract description 89
- 238000000034 method Methods 0.000 title claims abstract description 81
- 239000007788 liquid Substances 0.000 title claims abstract description 29
- 238000010276 construction Methods 0.000 title claims abstract description 16
- 239000000203 mixture Substances 0.000 claims abstract description 83
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- 238000005259 measurement Methods 0.000 claims description 35
- 231100000673 dose–response relationship Toxicity 0.000 claims description 32
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- LFQSCWFLJHTTHZ-UHFFFAOYSA-N Ethanol Chemical compound CCO LFQSCWFLJHTTHZ-UHFFFAOYSA-N 0.000 description 5
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Classifications
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- G—PHYSICS
- G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
- G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
- G16C20/00—Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
- G16C20/90—Programming languages; Computing architectures; Database systems; Data warehousing
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- G—PHYSICS
- G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
- G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
- G16C20/00—Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
- G16C20/30—Prediction of properties of chemical compounds, compositions or mixtures
-
- G—PHYSICS
- G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
- G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
- G16C20/00—Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
- G16C20/10—Analysis or design of chemical reactions, syntheses or processes
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- G—PHYSICS
- G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
- G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
- G16C60/00—Computational materials science, i.e. ICT specially adapted for investigating the physical or chemical properties of materials or phenomena associated with their design, synthesis, processing, characterisation or utilisation
Definitions
- the present invention relates to a volatile liquid naturally sourced ingredient physical parameter database construction method, a fragrance physical composition evaporation prediction method and the corresponding systems. It applies, in particular, to the fields of fragrance design, perfumery, fine fragrance perfumery and flavor design.
- Fragrance design can be defined as the selection of at least one fragrant ingredient to form a composition intended to provide a targeted fragrance. Fragrance design is most notably known in the field of perfumery and is performed by perfumers.
- fragrance hedonics The evaluation of a fragrance is based on performance metrics and fragrance hedonics. Several metrics are used today, such as the detectability of the fragrance by a human nose, for example. While such metrics can be measured, few can accurately be predicted.
- One such unsatisfying metric prediction is the prediction of a fragrance evaporation over time.
- Fragrance evaporation defines the fragrance’s lastingness, variability in olfactive character and strength over time.
- To predict fragrance evaporation over time there are many classical approaches described in the literature, based mainly on Fick’s law or Raoult’s law, based on diffusion equations, mass transfer, equilibrium partial vapor pressures, etc.
- the model is based on diffusion of fragrant compounds and these diffusion indexes are used in a fragrance evaporation prediction method.
- fragrance compositions as a unitary whole, providing no consideration for the internal evolution of the composition over time -the strongest ingredient is considered to be the only perceivable ingredient.
- Evaporation is defined as the ‘evaporation of water, by vaporization, from aqueous solution of nonvolatile substances.
- the way evaporation is measured in contemporary systems is shown in figure 1 .
- Such systems use a Stefan tube in which a composition is deposited and through which an airflow flows, allowing for the measurement downstream of the airflow of the quantity of the composition evaporated.
- the airflow is kept away from the surface of the liquid and the surface to depth ratio of the liquid is not representative of a spread on a surface (i.e., skin).
- fragrance performance models are based on the simulation of a vapor pressure value to determine an evaporated quantity of a compound. However, such models are inaccurate at room temperature as they are not based on appropriate empirical measurements.
- the present invention is intended to remedy all or part of these disadvantages.
- the present invention aims at a fragrance physical composition evaporation prediction method to provide predictive fragrance performance metrics, comprising:
- composition such as perfume
- modelling is representative of conditions of fragrance wearing and can assess how real consumers will perceive a fragrance during its wearing, not what will happen with a fragrance in an open bottle.
- the step of obtaining is configured to calculate, by a computing system, for at least one constitutive chemical compound, the evaporated quantity of said chemical compound in an airflow for at least two different times as a function of:
- the step of obtaining is configured to retrieve the evaporated quantity of said constitutive chemical compound from a database.
- the method object of the present invention comprises a step of computing a gas phase concentration of the evaporated naturally sourced fragrance ingredient as a function of the evaporated quantity computed, the step of displaying being configured to display the gas phase concentration computed.
- the method further comprising a step of computing a psychophysical intensity of said naturally sourced fragrance ingredient as a function of the gas phase concentration computed of the constitutive chemical compound, the step of displaying being configured to display the psychophysical intensity computed over time.
- the method further comprising a step of computing a global psychophysical intensity comprising:
- step of matching the virtual concentration value against the universal dose-response curve to provide a total perceived intensity value for the naturally sourced fragrance ingredient, the step of displaying being configured to display the global psychophysical intensity computed over time.
- the provisions allow for the determination of a global naturally sourced ingredient psychophysical intensity that is not the linear sum of the psychophysical intensities of the underlying constitutive chemical compounds.
- the method further comprising a step of computing a global psychophysical intensity comprising:
- At least two naturally sourced fragrance ingredients are selected, the method further comprising a step of computing a psychophysical intensity linearity of the composition of said at least two naturally sourced fragrance ingredients based on the computed psychophysical intensity of each selected naturally sourced fragrance ingredients over time, the step of displaying being configured to display the psychophysical intensity linearity of the composition of said at least two naturally sourced fragrance ingredients.
- the method object of the present invention comprises a step of naturally sourced fragrance ingredient identifier selection, said naturally sourced fragrance ingredient identifier being selected if the psychophysical intensity at a given time is below a determined value and a step of display of said naturally sourced fragrance ingredient identifier.
- At least two naturally sourced fragrance ingredients are selected to form a composition, the method further comprising a step of computing of the composition evolution over time as a function of the evaporated quantity calculated over time.
- the method object of the present invention comprises a liquid naturally sourced fragrance ingredient physical parameter database construction step comprising:
- the database construction method allows for the accurate measurement of the evaporation rates and volatility of naturally sourced ingredient.
- those naturally sourced ingredients are chosen to be unitary in order to provide a unitary naturally sourced ingredient physical parameter database construction method.
- these evaporation rates and volatility data allow for the fragrance behavior prediction over time.
- the method object of the present invention comprises:
- the method object of the present invention comprises a plurality of steps of controlled deposition of constitutive naturally sourced ingredients at different temperatures, the evaporation rate being calculated for each said temperature and stored during the step of storing.
- these evaporation rates and volatility data allow for the fragrance behavior prediction over time for a given number of temperatures that can be representative of temperatures at which a fragrance is intended to be used. Such data allows for a more accurate fragrance performance behavior prediction.
- the present invention aims at a fragrance physical composition evaporation prediction system to provide predictive fragrance performance metrics, comprising:
- FIG. 2 represents, schematically and in the form of a flowchart, a particular succession of steps of the database construction method, which is the object of the present invention
- FIG. 3 represents, schematically and in the form of a flowchart, a particular succession of steps of the prediction method, which is the object of the present invention
- FIG. 4 represents, schematically, a particular embodiment of a system capable of implementing the database construction method, which is the object of the present invention
- FIG. 5 represents, schematically, a particular embodiment of a system capable of implementing the prediction method, which is the object of the present invention
- FIG. 6 represents, schematically, the result of a mathematical formula relating psychophysical perceived intensity of a chemical compound with the gas phase concentration of said chemical compound
- FIG. 8 represents, schematically, the psychophysical intensity of a second sample chemical compound as a function of time
- FIG. 9 represents, schematically, the psychophysical intensity of a composition comprising the first and second sample chemical compounds as a function of time
- FIG. 10 represents, schematically and in the form of a flowchart, a particular succession of steps of the prediction method, which is the object of the present invention
- FIG. 11 represents, schematically and in the form of a flowchart, a particular succession of steps of the prediction method, which is the object of the present invention
- Figure 12 represents, schematically, a particular embodiment of a system capable of implementing the prediction method which is the object of the present invention.
- inventive concepts may be embodied as one or more methods, of which an example has been provided.
- the acts performed as part of the method may be ordered in any suitable way. Accordingly, embodiments may be constructed in which acts are performed in an order different than illustrated, which may include performing some acts simultaneously, even though shown as sequential acts in illustrative embodiments.
- a reference to “A and/or B”, when used in conjunction with open-ended language such as “comprising” can refer, in one embodiment, to A only (optionally including elements other than B); in another embodiment, to B only (optionally including elements other than A); in yet another embodiment, to both A and B (optionally including other elements); etc.
- the phrase “at least one,” in reference to 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, but not necessarily including at least one of each and every element specifically listed within the list of elements and not excluding any combinations of elements in the list of elements.
- This definition also allows that elements may optionally be present other than the elements specifically identified within the list of elements to which the phrase “at least one” refers, whether related or unrelated to those elements specifically identified.
- “at least one of A and B” can refer, in one embodiment, to at least one, optionally including more than one, A, with no B present (and optionally including elements other than B); in another embodiment, to at least one, optionally including more than one, B, with no A present (and optionally including elements other than A); in yet another embodiment, to at least one, optionally including more than one, A, and at least one, optionally including more than one, B (and optionally including other elements); etc.
- a ‘compound’ designates a molecule, a mixture of isomers, a polymer, an ingredient or a solvent.
- a ‘naturally sourced ingredient’ designates an ingredient obtained from a biomass.
- a naturally sourced ingredient may be obtained by at least one extraction process of a fresh or dry biomass at different operating temperatures in a presence or not of a solvent or a mixture of solvents.
- Non-limiting extraction process may include, steam distillation, distillation in a presence of water or organic solvent such as ethanol, supercritical fluid extraction in particular with CO2 as supercritical fluid, Soxhlet extraction, ultrasound assisted extraction, microwave extraction.
- naturally sourced ingredient may be obtained by infusion; i.e., by maceration of a biomass in alcohol.
- Non-limiting example of a naturally sourced ingredient may include essential oil, absolute, extract, concrete.
- a naturally sourced ingredient may be the sum of constitutive chemical compounds or the equivalent of a sum of such chemical compounds.
- volatility itself has no defined general thermodynamic quantity or value, but it is often described using vapor pressures or boiling points (for liquids). High vapor pressures indicate a high volatility, while high boiling points indicate low volatility. Vapor pressures and boiling points are often presented in tables and charts that can be used to compare chemicals of interest.
- volatility is preferably expressed in units of concentration such as grams of compound per liter of air which corresponds to the maximum concentration that a compound gaseous form can have in equilibrium with its liquid or solid phase in a closed system.
- Volatility can be used to measure the strength of an ingredient as a function of gas phase concentration.
- Said gas phase concentration can define the Fragrance Detection Threshold -a gas phase concentration at which a fragrance can be detected.
- psychophysical intensity refers to the quantification of the sensation of an individual in relation to a given stimulus. Such terms are to be understood in the context of the field of psychophysics refers to “the analysis of perceptual processes by studying the effect on a subject's experience or behavior of systematically varying the properties of a stimulus along one or more physical dimensions”.
- a ‘volatile compound’ designates a compound presenting a high vapor pressure at ordinary room temperatures. Such a compound evaporates at temperatures above a minimal temperature threshold representative of a minimal temperature intended for the use of the compound. For example, if a compound is intended to be used in a fragrance that should be perceived in everyday life, that minimal temperature might be 0 °C. In this example, at temperatures above 0 °C, the compound forms a vapor called ‘gas phase’.
- Such a chemical compound can also be defined by the molecular mass of said compound.
- a volatile compound is a compound presenting a molecular mass below 350 Da.
- a volatile compound is a compound presenting a molecular mass below 325 Da.
- a volatile compound is a compound presenting a molecular mass below 300 Da.
- an inert container can be made of aluminum.
- FIG. 2 shows a particular succession of steps of a method which is the subject of this invention.
- This volatile liquid chemical compound physical parameter database construction method 100 comprises
- step 110 of airflow generation the airflow being directed in the direction of the deposited chemical compound
- the step 105 of controlled deposition is performed, for example, by the transfer in or onto the container of a predetermined quantity of chemical compound set to spread over a predetermined surface.
- a predetermined quantity of chemical compound set to spread over a predetermined surface Such predetermination allows for the comparison of results as evaporation is in part due to the size surface of the compound in contact with the ambient environment. The more parameters are set and predetermined, the more accurate the evaporation rate measurement is.
- the transfer of the quantity of chemical compound can be performed using any known means to transfer liquids, preferably in small quantity, such as a pipette. Such a transfer can be performed manually or in an automatic manner.
- the chemical compound considered can be in the form of a liquid or in the form of a solid diluted into a liquid. Preferably, such a chemical compound is pure. ‘Pure’, in this context, is intended as meaning ‘overwhelmingly containing said chemical compound’.
- This step 105 of controlled deposition is preferably performed at a controlled temperature throughout the evaporation quantity measurement.
- Evaporation rates are preferably measured in pseudo-equilibrium conditions: controlled temperature, air flow and rate, to basically mimic a closed thermodynamic system. Such an approach confirms that the evaporation rates can easily be related to a thermodynamic quantity such as vapor pressure.
- the step 110 of airflow generation is performed, for example, using a pump or other airflow generation means.
- the airflow is representative of the average airflow onto the skin of a person.
- several measurements 1 15 are made for a set number of airflow strengths to calculate 120 the impact of the airflow onto the evaporation rate of compounds.
- the step 1 15 of measurement is performed, for example, using a microbalance chemical compound sensor downstream of the deposit of compound along the airflow.
- a microbalance chemical compound sensor downstream of the deposit of compound along the airflow.
- Such a sensor is configured to determine a quantity of compound sensed over time, which allows for the determination of the quantity of evaporated chemical compound evaporated.
- the step 115 of measurement is performed by rising the remaining materials with a solvent, or by trapping in a cartridge the evaporated materials followed by quantification by gaseous phase chromatography.
- the step 120 of evaporation rate calculation is performed, for example, by a computing means, such as a computer or server depending on the nature of the information architecture of the particular embodiment considered.
- the evaporation rate calculated corresponds to the variation of the amount of a chemical compound measured during a given time period divided by the length of said time period.
- the evaporation rate can thus be a function of:
- the maximum evaporation rate is used. Said maximum evaporation rate is considered when at a 100% concentration of an ingredient. If an ingredient is diluted, the evaporation rate will be proportionally lowered.
- the evaporation rate is constant all along the measurement time in the pseudoequilibrium conditions (constant mass, temperature, constant pressure).
- the loss of mass via evaporation is so low that it does not affect the system, and the measurement is very close to the equilibrium conditions.
- the step 125 of volatility calculation is performed, for example, by a computing means, such as a computer or server depending on the nature of the information architecture of the particular embodiment considered.
- a linear regression model linking evaporation rates to concentration is preferably obtained.
- Such a model can be achieved by measuring the evaporation rate and relative gas phase concentrations for several initial ingredient concentration in the liquid or solid phase at preset experimental conditions corresponding to equilibrium conditions. This allows for the building of a linear model linking evaporation rate to concentration at equilibrium.
- volatility is measured using a linear regression function that converts the pseudo-equilibrium evaporation rates (in standard conditions) into volatility.
- evaporation rate is measured, and then converted into a volatility using said linear regression function.
- volatility at equilibrium is a discovery made by the inventors.
- Volatility is preferably measured for a pure compound, which corresponds to the maximum evaporation rate of said compound at equilibrium.
- the step 130 of storing is performed, for example, by a computerized database accessible by the computing means configured to perform the evaporation rate and volatility calculation computing.
- a computerized database accessible by the computing means configured to perform the evaporation rate and volatility calculation computing.
- Such a database can be stored on a server, for example.
- the method 100 further comprises a plurality of steps 105 of controlled deposition of a chemical compound at different temperatures, the evaporation rate being calculated for each said temperature and stored during the step 130 of storing.
- the method 100 further comprises: - a step 135 of computing at least one gas phase concentration of a chemical compound for a given volatility of chemical compound,
- the gas phase concentration can vary from zero to the maximum concentration of the compound which is equal to the compound’s volatility.
- the step 135 of computing at least one gas phase concentration is performed, for example, by a computing means, such as a computer or server depending on the nature of the information architecture of the particular embodiment considered.
- a computing means such as a computer or server depending on the nature of the information architecture of the particular embodiment considered.
- this step 135 of computing as a function of the volatility which itself is a maximum concentration.
- Such values can be, for example, set to volatility, half of volatility or hundredth of volatility for example.
- the step 135 of computing uses an indirect computing method, in which at least one concentration value is approximated from a quantity of compound deposited over a smelling strip.
- the step 135 of computing can use a direct or indirect computing method.
- This concentration that can then be presented to a user by inserting a quantity of evaporated chemical compound into an airflow thus allowing for the computing of the gas phase concentration of chemical compound.
- This gas phase concentration of chemical compound is considered as the ratio of the quantity of chemical compound to the volume of air.
- the chemical compound is not provided as already evaporated but in liquid form and the airflow is configured to carry the evaporated content of the liquid chemical compound.
- setting the volume of the airflow allows for the use of the calculated corresponding evaporation rate to determine, for a given time, the amount of chemical compound evaporated.
- the step 140 of measurement of the psychophysical intensity of a chemical compound if performed, for example, empirically by registering an input representative of perceived intensity by a panel of users. Such an input can be registered via a human- machine interface of any kind. Such input is stored into a registry. Preferably, this step 140 of measurement is performed at various given gaseous concentrations.
- the step 145 of modelling is performed, for example, by a computing means, such as a computer or server depending on the nature of the information architecture of the particular embodiment considered.
- a computing means such as a computer or server depending on the nature of the information architecture of the particular embodiment considered.
- Such a modelling intends to perform a fit between a mathematical formula and the sample data representative of the mean perceived intensity by a panel of users.
- Such a mathematical formula can be a sigmoid curve for example in which parameters are set to match the perceived intensities.
- Such a modelled curve is called a ‘dose-response curve’.
- the cycle of the steps of computing a gas phase concentration 135, measurement 140 and modelling 145 are repeated for several gas phase concentrations of a given compound.
- a chemical compound can be tested using this methodology for gas phase concentrations ranging from zero to the compound volatility.
- At least two gas phase concentrations of a given compound are handled this way.
- at least two gas phase concentrations of a given compound are handled this way.
- at least eight gas phase concentrations of a given compound are handled this way. The more gas phase concentration evaluated, the more accurate the modelling.
- the step of recording 150 is functionally analog to the step of storing 130.
- FIG. 3 shows a particular succession of steps of a method which is the subject of this invention.
- This fragrance physical composition evaporation prediction method 200 to provide predictive fragrance performance metrics comprises:
- step 205 of selecting at least one chemical compound identifier in a computerized interface - a step 210 of inputting, for each selected chemical compound, a quantity of said chemical compound
- the step 205 of selecting at least one chemical compound identifier is performed by any human-machine interface allowing for the selection of at least one such identifier.
- said human-machine interface is a mouse and/or keyboard allowing for the selection, in an interface, of at least one identifier.
- Such identifier can be a compound name, a compound logo or icon or any reference in a compound classification system.
- the step 210 of inputting can be either automatic or manual. In the event where the step is performed manually, by an operator, this step 210 of inputting is performed by any human-machine interface allowing for the input of said quantity.
- a humanmachine interface can be a mouse and/or keyboard allowing for the input, in an interface, of said quantity.
- quantity designates either an absolute value, in grams or mols or liters, or a relative value, in parts of the overall composition.
- a composition comprising 15 parts of compound A and 10 of compound B allows, after determination of the overall volume of the composition, to determine the quantity of compounds A and B.
- Such parts can be expressed in volume, molar quantities or mass, for example.
- the step 215 of modelling is performed, for example, by a computing means, such as a computer or server depending on the nature of the information architecture of the particular embodiment considered.
- a computing means such as a computer or server depending on the nature of the information architecture of the particular embodiment considered.
- parameters are set, these parameters corresponding to the intended use of the composition.
- these parameters can correspond to an intended airflow over the composition or to an intended surface of dispersion of said compound.
- more complex parameters could be set, such as the distance of dispersion of the composition, from which a surface of deposition can be inferred.
- Such parameters can be automatically or manually set.
- an operator can select a parameter setting profile which automatically sets at least one parameter value.
- the step 220 of simulating is performed, for example, by a computing means, such as a computer or server depending on the nature of the information architecture of the particular embodiment considered.
- Diffusion corresponds to the sole consideration of evaporation as a means for transporting a compound from a liquid bulk to a gaseous volume.
- Such models are extremely imperfect in their modelling of compositions that are spread over a surface, such as a perfume over skin.
- the modelled stripping process corresponds to a fragrance release from skin that considers:
- the equilibrium conditions are considered at small time steps, and the fragrance composition on skin is predicted in time steps and
- the gas phase concentration is modelled by using the air convection - not the diffusion based upon a determined airflow.
- Such a model is new, distinctly different from the diffusion models using Stefan tubes to be modelled, as it is describing a different phenomenon - stripping of a thin layer of gas dissolved in a liquid, which reflects the reality of wearing a fragrance, over a period of 6-8 hours.
- Such a model uses, for example, the following formula to evaluate the evaporated mass of a compound at a given time interval: dm; D ⁇
- - A (t) is the evaporation surface (in m 2 ), or a value representative of a virtual surface size of the deposited chemical compound
- - %i(t) is the liquid mole fraction of the compound
- - i (t) is the activity coefficient of the compound, which can be set at a value of one for example
- the validation of such models also uses a value representative of a surface characteristic of the virtual surface upon which the chemical compound is deposited and evaporated from over time, said computing parameter being configured to provide human skin like chemical compound interaction properties.
- the equation can be set as: drrii Tni(t)
- K is a constant of evaporation representative of specific experimental conditions mimicking fragrance evaporation from skin
- K is an empirical value obtained by fitting perfume evaporation experiments in standard condition with the model
- Calculations of the step 220 of simulating can be performed after compounds have been selected and quantities set or prior, in which case calculation results are stored and addressed after compounds have been selected and quantities set.
- the step 225 of displaying is performed, for example, by a screen configured to display a user interface in which an operator may see the results of the simulation.
- Figure 7 represents, a sample curve representative of the remaining mass of a chemical compound at different time steps in which:
- the horizontal axis 705 represents time, measured in time steps
- the method 200 of figure 3 further comprises a step 230 of computing a gas phase concentration of the virtually evaporated chemical compound as a function of the evaporated quantity computed, the step 225 of displaying being configured to display the gas phase concentration computed.
- the step 230 of computing a gas phase concentration is performed, for example, by a computing means, such as a computer or server depending on the nature of the information architecture of the particular embodiment considered.
- a fixed air volume in which the stripping is happening is preferably set.
- the more compound is evaporated off the surface the more the gas phase concentration increases.
- the gas phase concentration is calculated by dividing the total evaporated mass in a given time period by the air volume stripping the mass over that time period. More complex embodiments provide a dynamic air volume increasing with time, the evaporated mass of each time interval being divided by the maximum air volume.
- step 230 of computing is shown in figure 8, which shows:
- the horizontal axis 805 represents time, measured in time steps
- the vertical axis 810 represents the concentration of compound
- Figure 8 shows that the concentration of a compound in the airspace can evolve through time in a given composition formula in which, for instance, the studied compound might be evaporated in priority in the first moments after composition dispersion. After a given time, this first compound can be evaporated in a secondary manner as opposed to a second compound. Therefore, compound interaction is very impactful on the performance of a composition in terms of relative compound concentrations in the headspace over time.
- the method 200 of figure 3 further comprises a step 235 of computing a psychophysical intensity of each selected chemical compound as a function of the gas phase concentration computed, the step 225 of displaying being configured to display the psychophysical intensity computed over time.
- the step 235 of computing a psychophysical intensity is performed, for example, by a computing means, such as a computer or server depending on the nature of the information architecture of the particular embodiment considered.
- Such a step 235 of computing can be performed by matching the gas phase concentration of the compound with the corresponding dose-response curve values.
- the horizontal axis 905 represents time, measured in time steps
- the vertical axis 910 represents the perceived intensity of the chemical compound at said time step
- At least two chemical compounds are selected, the method 200 shown in figure 3 further comprising a step 240 of computing a global psychophysical intensity of the concentration of each chemical compound selected, the step 225 of displaying being configured to display the global psychophysical intensity computed over time.
- the step 240 of computing a global psychophysical intensity may further comprise:
- Particular embodiments further comprise a step 240 of computing a global fragrance intensity comprising:
- the concentration of said compound may be divided by two or according to a particular weighing rule prior to the first step of matching.
- the step 240 of computing a computing a global psychophysical intensity is performed, for example, by a computing means, such as a computer or server depending on the nature of the information architecture of the particular embodiment considered.
- At least two chemical compounds are selected, the method 200 shown in figure 3 further comprising a step 245 of computing a psychophysical intensity linearity of the composition of said at least two compounds based on the computed psychophysical intensity of each selected chemical compound over time, the step 225 of displaying being configured to display the psychophysical intensity linearity of the composition of said at least two compounds.
- 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 as twice as intensely as compound B for most of the time intervals, then the composition is more linear than if compound B becomes more perceivable than compound A after a given time interval.
- the step 245 of computing a psychophysical intensity linearity is performed, for example, by a computing means, such as a computer or server depending on the nature of the information architecture of the particular embodiment considered.
- the method 200 shown in figure 3 further comprises a step 250 of chemical compound identifier selection, said chemical compound identifier being selected if the psychophysical intensity at a given time is below a determined value and a step 255 of display of said chemical compound identifier.
- the step 250 of selecting is performed, for example, by a computing means, such as a computer or server depending on the nature of the information architecture of the particular embodiment considered. This step 250 of selection is preferably performed automatically.
- step 250 of selecting if a computed psychophysical intensity drops below a specified threshold, statically or dynamically set, the corresponding compound is selected.
- the threshold varies with the highest recorded psychophysical intensity for a given time interval, for example.
- the step 255 of display is analogous to the step 225 of displaying, albeit in another interface or element of interfaces, for example.
- At least two chemical compounds are selected to form a composition, the method 200 shown in figure 3 further comprising a step 260 of computing of the composition evolution over time as a function of the evaporated quantity calculated over time.
- the step 260 of computing of the composition evolution over time is performed, for example, by a computing means, such as a computer or server depending on the nature of the information architecture of the particular embodiment considered.
- a computing means such as a computer or server depending on the nature of the information architecture of the particular embodiment considered.
- the evaporated quantity of each compound is simulated, allowing for the determination of the remaining quantity of each compound in liquid state and thus the composition of the liquid state.
- composition evaporation can be measured, for example, in relative quantity of compounds not yet in suspension in the volume of air.
- the method 200 of figure 3 further comprises a liquid chemical compound physical parameter database construction step 100 comprising:
- step 110 of airflow generation the airflow being directed in the direction of the deposited chemical compound
- a user of a perfume design interface logs into the platform via a computerized interface
- the user creates a new perfume by creating a composition containing at least one compound
- a computing architecture then computes the evaporated quantity of each compound for a determined amount of time steps
- the interface shows one or more graphs showing the evolution of the composition in terms of compound composition, or the evolution of gas phase concentration or perceived intensity for a compound or the composition as a whole.
- the current invention allows augmented fragrance creation by predicting fragrance creation outcome, fragrance lastingness and evolution of the formula, smell and intensity over time, for example.
- FIG. 4 shows, schematically and not to scale, a particular embodiment of a system 300 object of the present invention.
- This liquid chemical compound physical parameter database construction system 300 comprises:
- the means 305 of controlled deposition corresponds to variants disclosed relative to the step 105 of controlled deposition shown in figure 2.
- Such a means 305 is, for example, a manual or automated pipette.
- the means 310 of airflow generation corresponds to variants disclosed relative to the step 110 of airflow generation shown in figure 2.
- a means 310 is, for example, a pump.
- the means 315 of measurement corresponds to variants disclosed relative to the step 115 of measurement shown in figure 2.
- Such a means 315 is, for example, a compound presence and quantity sensor.
- the means 320 of evaporation rate calculation corresponds to variants disclosed relative to the step 120 of evaporation rate calculation shown in figure 2.
- Such a means 320 is, for example, a computer or server.
- the means 325 of volatility calculation corresponds to variants disclosed relative to the step 125 of volatility calculation shown in figure 2.
- a means 325 is, for example, a computer or server.
- the means 330 of storing corresponds to variants disclosed relative to the step 330 of storing shown in figure 2.
- Such a means 330 is, for example, a database accessible on an information network.
- FIG. 4 shows, schematically and not to scale, a particular embodiment of a system 400 object of the present invention.
- This fragrance physical parameter evaporation prediction system 400 to provide predictive fragrance performance metrics comprises:
- the means 405 of selecting corresponds to variants disclosed relative to the step 205 of selecting shown in figure 3.
- Such a means 405 is, for example, a keyboard and/or a mouse allowing for the control of a computerized interface.
- the means 410 of inputting corresponds to variants disclosed relative to the step 210 of inputting shown in figure 3.
- Such a means 410 is, for example, a keyboard and/or a mouse allowing for the control of a computerized interface.
- the means 415 of modelling corresponds to variants disclosed relative to the step 215 of modelling shown in figure 3.
- Such a means 410 is, for example, a computer or server.
- the means 420 of modelling corresponds to variants disclosed relative to the step 220 of modelling shown in figure 3.
- Such a means 420 is, for example, a computer or server.
- the means 425 of displaying corresponds to variants disclosed relative to the step 225 of displaying shown in figure 3.
- Such a means 425 is, for example, a computer screen.
- FIG. 10 represents, schematically, a particular embodiment of the method 1000 object of the present invention.
- This fragrance physical composition evaporation prediction method 1000 to provide predictive fragrance performance metrics comprises:
- the step 1020 of obtaining is configured to calculate, by a computing system, for at least one constitutive chemical compound, the evaporated quantity of said chemical compound in an airflow for at least two different times as a function of:
- the step 1020 of obtaining is configured to retrieve the evaporated quantity of said constitutive chemical compound from a database.
- the method 1000 further comprises a step 1030 of computing a gas phase concentration of the evaporated naturally sourced fragrance ingredient as a function of the evaporated quantity computed, the step 1025 of displaying being configured to display the gas phase concentration computed.
- At least one naturally sourced fragrance ingredient is associated with only one constitutive chemical compound, the method further comprising a step 1035 of computing a psychophysical intensity of said naturally sourced fragrance ingredient as a function of the gas phase concentration computed of the constitutive chemical compound, the step 1025 of displaying being configured to display the psychophysical intensity computed over time.
- Such embodiments are similar to a one chemical compound composition.
- At least one naturally sourced fragrance ingredient is associated with at least two constitutive chemical compounds, the method further comprising a step 1040 of computing a global psychophysical intensity comprising: - a first step 1041 of matching a value for concentration for each constitutive chemical compound against the corresponding dose-response curve to provide a perceived intensity value for that compound,
- a naturally sourced ingredient is considered to be represented by two constitutive chemical compounds, each constitutive chemical compound being associated to a distinct dose response curve, 621 and 622.
- concentration, 623 and 624, of each constitutive chemical compound is matched against the respective dose response curve, 621 and 622 in order to obtain a nominal psychophysical intensity for each constitutive chemical compound.
- These nominal psychophysical intensities are then matched onto a universal dose response curve 620 in order to obtain an artificial constitutive chemical compound concentration value, 623’ and 624’, for each constitutive chemical compound.
- the concentrations of each constitutive chemical compound are then added, as if said constitutive chemical compounds were of identical nature, and the total concentration 626 is matched onto the universal dose response curve 620 to produce a global psychophysical intensity 627 for the naturally sourced ingredient.
- At least two naturally sourced fragrance ingredient are selected, the method further comprising a step 1060 of computing a global psychophysical intensity comprising:
- This artificial psychophysical intensity is matched 1062 against a universal dose response curve for naturally sourced chemical ingredients, which may be obtained similarly to the universal dose response curve for chemical compounds but for a sample composed of naturally sourced chemical ingredients, to obtain an artificial sourced chemical ingredient concentration.
- At least two naturally sourced fragrance ingredients are selected, the method further comprising a step 1045 of computing a psychophysical intensity linearity of the composition of said at least two naturally sourced fragrance ingredients based on the computed psychophysical intensity of each selected naturally sourced fragrance ingredients over time, the step 1025 of displaying being configured to display the psychophysical intensity linearity of the composition of said at least two naturally sourced fragrance ingredients.
- the method 1000 a step 1050 of naturally sourced fragrance ingredient identifier selection, said naturally sourced fragrance ingredient identifier being selected if the psychophysical intensity at a given time is below a determined value and a step 1055 of display of said naturally sourced fragrance ingredient identifier.
- At least two naturally sourced fragrance ingredients are selected to form a composition, the method further comprising a step 260 of computing of the composition evolution over time as a function of the evaporated quantity calculated over time.
- the method 1000 comprises a liquid naturally sourced fragrance ingredient physical parameter database construction step 100 comprising:
- step 110 of airflow generation the airflow being directed in the direction of the deposited constitutive chemical compound
- the method 1000 comprises:
- the method 1000 comprises a plurality of steps 105 of controlled deposition of constitutive chemical compounds at different temperature, the evaporation rate being calculated for each said temperature and stored during the step of storing.
- the method 1000 comprises:
- step 1024 of aggregating individual evaporated mass to determine an aggregate naturally sourced ingredient evaporated mass is the step 1024 of aggregating individual evaporated mass to determine an aggregate naturally sourced ingredient evaporated mass.
- the step 1011 of determination is performed, for example, by executing a dedicated software upon a computing device.
- the naturally sourced ingredient is automatically or manually, via a user interface for example, decomposed into a set of constitutive chemical compounds, either exhaustively or via a limited number of compounds found to be representative of the olfactive signature of the naturally sourced ingredient.
- Such naturally sourced to constitutive chemical compounds relation may be obtained by filling in a database, for example, linking corresponding constitutive chemical compound digital identifiers to naturally sourced ingredients digital identifiers. Such a link may correspond, for example, to a specific proportion of equivalent constitutive chemical compound for a particular quantity of a naturally sourced ingredient.
- Naturally sourced ingredient A may be decomposed into chemical compounds A’, A” and A’” or may be represented by (or chemically equivalent to) the sum of chemical compounds B, C and D.
- the step 1024 of aggregating is performed, for example, by executing a dedicated software upon a computing device. During this step 1024 of aggregating, for example, the sum of the individual constitutive chemical compounds evaporated mass is obtained. In another example, the step 1024 of aggregating is configured to calculate the average of the individual constitutive chemical compounds evaporated masses. Any other type of mathematical equation may be used during the step 1024 of aggregating.
- the method 1000 comprises, prior to the step 1024 of aggregating, a step of filtering of imperceptible constitutive chemical compounds, the remaining perceptible constitutive chemical compounds being used during the step 1024 of aggregating.
- the step 1024 of aggregating presents a weighing mechanism, in order to reflect the relative quantities or importance of constitutive chemical compounds in a naturally sourced fragrance ingredient.
- Such a step of filtering may be replaced, or complemented, by the step 1011 of determination, in which only the perceptible constitutive chemical compounds may be selected.
- performing the step 1040 of computing a global psychophysical intensity allows for the nonlinear addition of individual psychophysical intensities of chemical compounds constitutive of the naturally sourced ingredient.
- FIG 11 represents, schematically, a particular embodiment of the system 1 100 object of the present invention.
- This fragrance physical composition evaporation prediction system 1100 to provide predictive fragrance performance metrics comprises:
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EP3905254A1 (en) | 2020-04-30 | 2021-11-03 | Firmenich SA | Volatile liquid chemical compound physical parameter database construction method, and prediction model |
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