Method for monitoring or validating fragrance compositions

1 . A computer-implemented method for generating a temporal evaporation profile of a fragrance product for validating or monitoring production of the fragrance product, wherein the fragrance product comprises a fragrance composition and a matrix, and the fragrance composition comprises one or a plurality of fragrance ingredients, the method comprising:

a) receiving or obtaining fragrance composition data associated with one or more fragrance ingredients of the fragrance composition and matrix data associated with the matrix;

b) providing a vapour pressure of each fragrance ingredient based on the fragrance ingredients data;

c) determining, based on the fragrance ingredients data and the matrix data, a time-dependent interaction coefficient of each fragrance ingredient in a condensed phase of the fragrance composition in the matrix over a predetermined period of time;

d) generating, based on the provided vapour pressure and the determined time-dependent interaction coefficient, the temporal evaporation profile of the fragrance product, wherein the temporal evaporation profile is related to a time-dependent quantity associated with the evaporation behaviour of each fragrance ingredient of the fragrance product over the predetermined period of time; and

e) validating or monitoring, based on the generated temporal evaporation profile, production of the fragrance product in the matrix with respect to a performance characteristic,

wherein validating or monitoring production based on the generated temporal evaporation profile comprises comparing the temporal evaporation profile to a measured performance characteristic of the produced fragrance product to determine whether a quality criterion is fulfilled, and automatically transmitting to production-line equipment at least one of: (i) a control signal to dosing equipment to control or adjust dosing of one or more components of the fragrance product when the quality criterion is fulfilled, or (ii) a warning signal and/or a stop signal to a conveyor system when the quality criterion is not fulfilled.

2 . The computer-implemented method according to claim 1 , wherein the fragrance ingredients are grouped into a plurality of odour families in accordance with their olfactive contributions.

3 . The computer-implemented method according to claim 1 , wherein in step b), a vapour pressure is determined based on a molecular geometry representation of each fragrance ingredient using a quantum chemical model, wherein the molecular geometry representation is provided to determine vapor pressure for each fragrance ingredient.

4 . The computer-implemented method according to claim 1 , wherein a composition of a gas phase or the condensed phase, the interaction coefficient for each fragrance ingredient, the vapour pressure for each fragrance ingredient, or the time-dependent quantity associated with the evaporation behaviour for each fragrance ingredient is determined in a time dependent manner.

5 . The computer-implemented method according to claim 1 , wherein the temporal evaporation profile is used for monitoring quality of the fragrance product in a production process or for validating the production quality of the fragrance product based on at least one precursor or substrate.

6 . The computer-implemented method according to claim 1 , wherein in step e), the temporal evaporation profile is related to a time-dependent fractural amount of each fragrance ingredient in a gas phase or a condensed phase of the fragrance composition in the matrix over the predetermined period of time.

7 . The computer-implemented method according to claim 1 , wherein in step c) the vapour pressure of each fragrant ingredient is determined at a certain temperature, pressure and relative humidity using a chemical potential of each fragrant ingredient in a condensed phase and a gas phase.

8 . The computer-implemented method according to claim 1 , wherein in step e), the temporal evaporation profile is used for monitoring quality of the fragrance product in a production process or for validating the production of the fragrance product based on at least one precursor.

9 . The computer-implemented method according to claim 1 , wherein in step d), the determination of the time-dependent quantity associated with the evaporation behaviour or a time-dependent fractural amount of each fragrance ingredient in a gas phase of the fragrance composition in the matrix is adapted by including one or more of:

a diffusion parameter;

temperature dependence of an odorous experience;

an odor value;

a partition function in case of multiphase matrices; and

explicit and component specific dipolar, dispersive and H-bonding interactions with their environment.

10 . A computer-implemented method for monitoring production of a fragrance product, the method comprising:

receiving the temporal evaporation profile as generated according to claim 1 , wherein the temporal evaporation profile is indicative of quality criteria,

measuring, by a sensor, a performance characteristic of the produced fragrance product,

determining, based on the temporal evaporation profile and the performance characteristic, if the produced fragrance product fulfils quality criteria; and

responsive to the determination:

when the quality criteria are fulfilled, automatically transmitting a control signal to dosing equipment of a production line to continue dosing according to composition data; or

when the quality criteria are not fulfilled, automatically transmitting at least one of a control signal to adjust dosing of one or more components and a stop signal to a conveyor system.

11 . An apparatus for monitoring production of a fragrance product, the apparatus comprising one or more processing units configured to monitor production, wherein the processing units include instructions, which when executed on the one or more processing units perform the method claim 10 .

12 . A computer-implemented method for validating production of a fragrance product, the method comprising:

receiving an existing temporal evaporation profile as generated according to claim 1 based on existing fragrance data associated with existing fragrance ingredients and matrix data associated with existing matrix components, wherein the temporal evaporation profile is indicative of quality criteria,

receiving precursor data of at least one precursor and generating a temporal evaporation profile according to claim 1 based on the precursor data,

determining, based on the existing temporal evaporation profile and the new temporal evaporation profile, if the at least one precursor fulfils quality criteria, and

responsive to the determination:

when the at least one precursor fulfills the quality criteria, automatically transmitting a control signal to dosing equipment of a production line to dose the precursor(s); or

when the precursor(s) does not fulfill the quality criteria, automatically transmitting a warning signal and/or a stop signal to a conveyor system.

13 . An apparatus for validating production of a fragrance product, the apparatus comprising one or more processing units configured to validate production of a fragrance product, wherein the processing units include instructions, which when executed on the one or more processing units perform the method of claim 12 .

14 . An apparatus for generating a temporal evaporation profile of a fragrance product for validating or monitoring production of the fragrance product, wherein the apparatus comprises a fragrance composition and a matrix, and the fragrance composition comprises one or a plurality of fragrance ingredients, the apparatus comprising one or more processing units configured to generate a temporal evaporation profile of a fragrance product, wherein the processing units include instructions, which when executed on the one or more processing units perform the method of claim 1 .

15 . A non-transitory computer-readable medium comprising instructions, which when executed by a processing unit, cause the processing unit to carry out the method of claim 1 .