A non-steady-state wall-less molecular encapsulation method for food flavor substances

Abstract

The application provides a non-steady-state wall-free material encapsulation method of food flavor substances, relates to the technical field of chemical informatics, and comprises the following steps: constructing a cavity space size and pocket active group database and a flavor molecule fugacity database for food, wherein the flavor molecule fugacity database comprises the fugacity of food flavor molecules under different environmental conditions; determining a molecular anchor of the active group interaction force between pocket flavor molecules, and matching the cavity space size and pocket active group database with the flavor molecule fugacity database to obtain a mapping relationship between a food matrix and flavor molecules; and under the mapping relationship, outputting a wall-free material encapsulation scheme of food flavor substances according to the molecular anchor. The application realizes "retention-release" non-steady-state balance, achieves the fugacity encapsulation control of flavor substances under the wall-free material condition, can accurately control the mechanism and environmental parameters of flavor molecules, and solves the problems in the flavor steady-state method in the prior art.

Description

Technical Field

[0001] This invention relates to the field of cheminformatics technology, and in particular to a method for encapsulating non-steady, wall-free molecules of food flavor substances. Background Technology

[0002] Flavor loss is the most significant cause of sensory quality deterioration in food, and flavor stabilization is a crucial approach to addressing this issue. Existing flavor stabilization methods primarily employ microencapsulation. This method requires finding high-molecular-weight capsule materials that match the target aroma molecules, are stable in the matrix, and disintegrate and release slowly under specific conditions. However, encapsulation efficiency fluctuates greatly. Furthermore, the cavity or network structure of carrier materials (such as cyclodextrin, lipids, or polysaccharides) often has poor compatibility with specific flavor substances. For example, β-cyclodextrin has a cavity diameter of only 0.7-0.8 nm, making it unable to encapsulate large terpenoids (such as naringin), and polyphenols suffer from encapsulation rates below 40% due to steric hindrance. Physical protection to slow the release and degradation of flavor components is uncontrollable during thermal processing, and the release of encapsulated flavor molecules is difficult to quantitatively regulate. Additionally, the introduction of non-food-based exogenous wall materials and complex processes limit their applicability in production applications. Summary of the Invention

[0003] This invention provides a method for encapsulating non-steady, wall-free molecules of food flavor substances to solve the problems existing in the flavor stabilization methods of the prior art.

[0004] This invention provides a method for encapsulating unstable, wall-free molecules of food flavor substances, comprising:

[0005] A database of cavity space size and pocket active groups and a database of flavor molecule flotation for food are constructed. The cavity space size and pocket active group database includes the cavity space size and the binding sites of pocket active groups in the food matrix, and the flavor molecule flotation database includes the flotation of food flavor molecules under different environmental conditions.

[0006] The molecular anchor of the interaction force between active groups in pocket flavor molecules is determined, and the cavity space size is matched with the pocket active group database and the flavor molecule fugitiveness database to obtain the mapping relationship between food matrix and flavor molecules.

[0007] Under the aforementioned mapping relationship, a wall-free molecular encapsulation scheme for food flavor substances is generated based on the molecular anchor.

[0008] In some embodiments, the cavity space size and pocket active group database are constructed in the following manner:

[0009] Determine the physical microscopic cavity structure of the food matrix and the chemically bound pockets composed of active groups;

[0010] The physical microscopic cavity structure is docked with the chemically bound pocket to obtain the cavity space size and the binding site of the pocket active group. A database of cavity space size and pocket active group is constructed based on the binding site.

[0011] In some embodiments, the flavor molecule fugitive density database is constructed as follows:

[0012] The active flavor substances in food are identified, and the specific signals of the active flavor substances are obtained based on the mass-to-charge ratio of the parent ion and fragment ions in the active flavor substances.

[0013] Based on the molecular descriptors of the active flavor substances, the specific signals are classified according to their dissipation capabilities to obtain a flavor molecule dissipation database.

[0014] In some embodiments, the molecular anchor includes the binding energy of the interaction forces between active groups of pocket flavor molecules under set environmental conditions;

[0015] The set environmental conditions include at least one of the following: refrigeration temperature, room temperature, and human oral temperature;

[0016] The interaction forces between the active groups of the pocket flavor molecules include non-covalent interactions between flavor matrices and covalent interactions between flavor matrices.

[0017] In some embodiments, the wall-free molecular encapsulation scheme for generating food flavor substances according to the molecular anchor under the mapping relationship includes:

[0018] Obtain candidate packaging schemes for food flavor substances corresponding to the mapping relationship;

[0019] Determine the interaction forces between the target food matrix and the target flavor molecules in the candidate packaging scheme;

[0020] Based on the relationship between the interaction force and the molecular anchor, a wall-free molecular encapsulation scheme for food flavor substances is selected from the candidate encapsulation schemes.

[0021] In some embodiments, selecting a wall-free molecular encapsulation scheme for food flavor substances from the candidate encapsulation schemes based on the relationship between the interaction force and the molecular anchor includes:

[0022] When the interaction force is not less than the molecular anchor, or when the covalent cross-linking force between the target food matrix and the target flavor molecule is less than the interaction force, the steady-state effect of the target food matrix and the target flavor molecule is verified.

[0023] The candidate encapsulation scheme that passed the steady-state effect verification was selected as the wall-material-free molecular encapsulation scheme for food flavor substances.

[0024] In some embodiments, the method further includes:

[0025] Candidate packaging schemes for food flavor substances are regenerated when any one of the following conditions is met;

[0026] The interaction force is less than the molecular anchor;

[0027] The covalent cross-linking force between the target food matrix and the target flavor molecule is not less than the interaction force;

[0028] The steady-state effect verification failed.

[0029] In some embodiments, the steady-state effect verification method includes:

[0030] Acquire stable verification sample data, wherein the stable verification sample data is extracted from a stable emulsion of hollow pocket flavor molecules, and the stable emulsion is obtained by encapsulating the target food matrix and the target flavor molecules without wall material.

[0031] The molecular stabilization effect of the stable verification sample data at different set temperatures was determined.

[0032] The present invention also provides an unstable wall-free molecular encapsulation device for food flavor substances, comprising:

[0033] A construction module is used to construct a database of cavity space size and pocket active groups for food and a database of flavor molecule flocculency. The database of cavity space size and pocket active groups includes the cavity space size and binding sites of pocket active groups in the food matrix, and the database of flavor molecule flocculency includes the flocculency of food flavor molecules under different environmental conditions.

[0034] The matching module is used to determine the molecular anchor of the interaction force between active groups between pocket flavor molecules, and to match the cavity space size with the pocket active group database with the flavor molecule fugitive database to obtain the mapping relationship between food matrix and flavor molecules.

[0035] A generation module is used to generate a wall-free molecular encapsulation scheme for food flavor substances based on the molecular anchor under the mapping relationship.

[0036] The present invention also provides an electronic device, including a memory, a processor, and a computer program stored in the memory and executable on the processor, wherein the processor executes the computer program to implement an unstable wall-free molecular encapsulation method for any of the above-described food flavor substances.

[0037] This invention provides a method for the non-steady-state, wall-material-free molecular encapsulation of food flavor substances. It determines the cavity size of the food matrix, the binding sites of active groups in the pockets, and the dissipation rate of food flavor molecules under different environmental conditions. Then, based on database matching, it establishes a mapping relationship between the food matrix and flavor molecules. Under this mapping relationship, a molecular encapsulation solution is generated based on the molecular anchoring of the interaction forces between active groups in the pocket flavor molecules. Thus, by combining complex interactions between molecules and between molecules and the matrix with database matching calculations, the optimal steady-state flavor solution is intelligently output. This achieves a non-steady-state equilibrium of "retention-release," thereby controlling the dissipation and encapsulation of flavor substances under wall-material-free conditions. This method upgrades food flavor preservation methods from subjective judgment based on human senses to intelligent analysis through human-machine collaboration, and evolves from vague guidance based on traditional experience to a systematic approach based on molecular chemistry. This allows for a deeper understanding of the overall flavor from macroscopic control to precise regulation of flavor molecular mechanisms and environmental parameters, providing new strategies, pathways, and methods for the development of quantitative control and preservation technologies for food flavor. Attached Figure Description

[0038] To more clearly illustrate the technical solutions in this invention or the prior art, the drawings used in the description of the embodiments or the prior art will be briefly introduced one by one below. Obviously, the drawings described below are some embodiments of this invention. For those skilled in the art, other drawings can be obtained from these drawings without creative effort.

[0039] Figure 1 This is a schematic flowchart of the non-steady-state wallless molecular encapsulation method for food flavor substances provided by the present invention.

[0040] Figure 2 This is a schematic diagram of the principle framework of the non-steady-state wallless molecular encapsulation method for food flavor substances provided by the present invention.

[0041] Figure 3 This is a diagram showing the physical microscopic "cavity" structure of four different matrices in food provided by the present invention.

[0042] Figure 4 This is a mapping diagram of the compatibility between food matrix and flavor molecules provided by the present invention.

[0043] Figure 5 This is a schematic diagram of the specific signals collected by different molecular descriptors provided by the present invention.

[0044] Figure 6 This is a schematic diagram illustrating how different molecular descriptors provided by this invention affect the dispersibility of flavor molecules.

[0045] Figure 7This is a schematic diagram of the intelligent output wall-free molecular encapsulation solution provided by the present invention.

[0046] Figure 8 This is a schematic diagram illustrating the steady-state effects and efficacy verification of different molecular encapsulation stabilization processes provided by this invention.

[0047] Figure 9 This is a schematic diagram of the dispersion of the target oily fragrance sample provided by the present invention in various aroma dimensions.

[0048] Figure 10 This is a schematic diagram showing the binding energy of soybean oil and caprylic / capric triglyceride matrix with each flavor molecule provided by the present invention.

[0049] Figure 11 This is a diagram showing the aroma release effect of the wall-free molecular encapsulation solution provided by this invention within 3 hours.

[0050] Figure 12 This is a diagram showing the aroma release effect of the wall-free molecular encapsulation solution provided by this invention within 6 hours.

[0051] Figure 13 This is a diagram showing the aroma release effect of the wall-free molecular encapsulation solution provided by the present invention within 9 hours.

[0052] Figure 14 This is a diagram showing the aroma slow-release effect of the wall-free molecular encapsulation solution provided by the present invention within 19 hours.

[0053] Figure 15 This is a data graph showing the change in the quantity of aroma compounds after the addition of a stabilizer, provided by the present invention.

[0054] Figure 16 This is a schematic diagram illustrating the change in the quantity of aroma compounds after the addition of a stabilizer, as provided by the present invention.

[0055] Figure 17 This is a schematic diagram of the structure of the unstable wall-free molecular encapsulation device for food flavor substances provided by the present invention.

[0056] Figure 18 This is a schematic diagram of the structure of an electronic device provided by the present invention. Detailed Implementation

[0057] To make the objectives, technical solutions, and advantages of this invention clearer, the technical solutions of this invention will be clearly and completely described below with reference to the accompanying drawings. Obviously, the described embodiments are only some, not all, of the embodiments of this invention. All other embodiments obtained by those skilled in the art based on the embodiments of this invention without creative effort are within the scope of protection of this invention.

[0058] The method for encapsulating non-steady, wall-free molecules of food flavor substances according to the present invention will be described below with reference to the accompanying drawings. Figure 1 This is a schematic flowchart of the non-stable, wall-free molecular encapsulation method for food flavor substances provided by the present invention, as shown below. Figure 1 As shown, the method includes the following steps 101 to 103.

[0059] Step 101: Construct a database of cavity space size and pocket active groups for food, as well as a database of flavor molecule flotation.

[0060] Here, the cavity space size and pocket active group database includes the cavity space size and the binding sites of pocket active groups in food matrices. The food matrix includes components such as proteins, lipids, and polysaccharides. The cavity space size characterizes the physical microscopic "cavity" structure of the food matrix, such as folding, turning, curling, and capillary structures. The pocket active groups are chemically bonded "pockets" formed by active groups such as hydrophobic interactions, electrostatic interactions, hydrogen bonds, and ionic bonds.

[0061] Flavor molecules are molecules of compounds possessing aroma chemical characteristics; these compounds are known as active flavor substances, such as furfuryl mercaptan, 2-methyl-3-furfuryl mercaptan, propyl heptanoate, and methyl propionate. Dispersion refers to the diffusion and distribution characteristics of flavor molecules in a specific environment, directly affecting the release of food flavor. Detailed information on various active flavor substances is shown in Table 1 below:

[0062] Table 1:

[0063]

[0064] like Figure 2 As shown, for foods that require non-steady wall-material-free molecular encapsulation, a database of cavity space size and pocket active groups is constructed on the one hand, and a database of flavor molecule dissipation degree is constructed on the other hand.

[0065] In some embodiments, the cavity space size and pocket active group database is constructed as follows: first, the physical microscopic cavity structure of the food matrix and the chemically bound pockets composed of active groups are determined; then, the physical microscopic cavity structure and the chemically bound pockets are docked to obtain the cavity space size and the binding sites of the pocket active groups; and the cavity space size and pocket active group database is constructed based on the binding sites.

[0066] Specifically, the composition or percentage of the food matrix (protein, lipid, polysaccharide, etc.) is first determined. Then, multidimensional characterization of microscopic cavity pockets is performed. Based on the universality, multi-scale, and high density of the physical microscopic cavity and chemically bonded "pocket" structure of the food matrix, techniques such as circular dichroism spectroscopy, fluorescence spectroscopy, transmission electron microscopy, small-angle X-ray scattering, high-resolution mass spectrometry, and X-ray crystallography are used to characterize the physical microscopic "cavity" structure of food matrices such as proteins, lipids, and sugars, including folding, turning, curling, and capillary structures, as well as the chemically bonded "pockets" composed of active groups such as hydrophobic interactions, electrostatic interactions, hydrogen bonds, and ionic bonds.

[0067] like Figure 3 As shown, Figure 3 The paper showcases the physical microscopic "cavity" structures of four different matrices in food, specifically the final three-dimensional structures, including matrix 1: caprylic / capric triglyceride, matrix 2: Sichuan pepper oleoresin, matrix 3: chili oleoresin, and matrix 4: soybean oil.

[0068] By further combining molecular dynamics simulations or molecular docking techniques, the characterized "cavity" spatial dimensions are docked with "pocket" active groups to determine the binding sites between them. This allows for the acquisition of compatibility mappings between flavor molecules and food matrices. These mappings are then stored as fields to form a database of cavity spatial dimensions and pocket active groups.

[0069] For example, the adaptability mapping relationship for different flavor molecule types in food is represented as follows: Figure 4 As shown. Flavor molecule types include low-polarity, medium-polarity, and high-activity flavor molecules. Corresponding food matrices include aqueous matrices, oil matrices, protein matrices, polysaccharide matrices, and complex matrices. The compatibility between flavor molecules and food matrices is measured by the interaction forces between the active groups of the flavor molecules, including hydrophobic interactions, hydrogen bonds / van der Waals forces, and covalent / strong polar interactions. Compatibility is generally categorized as strong, moderate, and weak. Strong compatibility indicates that the flavor molecule interacts moderately with the food matrix, remaining stable while being effectively released during consumption (e.g., terpenes in oils, amines in proteins). Moderate compatibility indicates that the flavor molecule's compatibility with the food matrix is ​​relatively strong or weak, potentially requiring optimization (e.g., esters in polysaccharides are easily lost, requiring the addition of emulsifiers to enhance binding). Weak compatibility indicates that the flavor molecule is easily lost or destroyed, requiring avoidance of direct contact with the food matrix (e.g., low-polarity terpenes in aqueous matrices require microencapsulation for protection).

[0070] In this embodiment of the invention, for food matrices, the physical microscopic cavity structure and chemical binding pockets composed of active groups are analyzed and characterized, and docking treatment is performed to form binding sites, laying the foundation for determining the compatibility mapping relationship between food matrices and flavor molecules during subsequent data matching.

[0071] In some embodiments, the flavor molecule fugitive capacity database is constructed as follows: active flavor substances in food are identified, and specific signals of active flavor substances are obtained based on the mass-to-charge ratio of the parent ion and fragment ions in the active flavor substances; the specific signals are classified by fugitive capacity based on the molecular descriptors of the active flavor substances to obtain the flavor molecule fugitive capacity database.

[0072] like Figure 2 As shown, when constructing a flavor molecule fugitive capacity database, the composition of flavor molecules is first characterized. This can be achieved through molecular sensory techniques such as aroma extract dilution analysis (AEDA) and recombination-deficient experiments to qualitatively and quantitatively identify key active flavor substances in food, such as furfuryl mercaptan, 2-methyl-3-furfuryl mercaptan, propyl heptanoate, and methyl propionate. Further, fugitive capacity is categorized and grouped. Multiple reaction monitoring (MRM) methods can be used to establish the mass-to-charge ratio relationship between the parent ion and fragment ions of food flavor substances (i.e., flavor molecules), forming "ion pair" combinations. Specific signal acquisition is then performed, providing targets for monitoring while improving response sensitivity. Simultaneously, computational chemistry is used to classify the fugitive capacity of specific signals based on molecular descriptors such as molecular aroma characteristics, molecular size, configuration, conformation, electrochemistry, and active groups. Fugitive capacity can be categorized into rapid fugitive capacity, moderate fugitive capacity, and slow fugitive capacity. Therefore, under set environmental conditions, the fugitive capacity of flavor molecules in food under specific temperature, concentration, and matrix conditions can be determined, forming a corresponding database.

[0073] For example Figure 5 As shown, Figure 5 Nine molecular descriptors were displayed: Ch2v, SMR_VSA10, PEOE_VSA7, SMR_VSA3, PEOE_VSA2, Estate_VSA2, PEOE_VSA13, SlogP_VSA3, and fr_para_hydroxylation. Specific signals collected based on these descriptors included descriptions of molecular skeleton complexity, atomic surface area, charge distribution and polarity, behavior of flavor molecules in an electric field, hydrophobicity, and the presence and number of hydroxyl substituents, etc. Figure 6 As shown, Figure 6The middle section demonstrates the effect of these nine different molecular descriptors on the flotation of flavor molecules.

[0074] In this embodiment of the invention, by classifying active flavor substances according to their dispersibility, the dispersibility of different characteristic flavor molecules in food can be determined under specific environmental conditions, laying the foundation for subsequent matching of cavity space size with a database of pocket active groups.

[0075] Step 102: Determine the molecular anchor of the interaction force between active groups between pocket flavor molecules, and match the cavity space size with the pocket active group database and the flavor molecule fugitive database to obtain the mapping relationship between food matrix and flavor molecules.

[0076] like Figure 2 As shown, when matching the cavity space size with the pocket active group database and the flavor molecule fugitive database, the database logical matching and artificial intelligence (AI) fuzzy association are realized by calculating the interaction force molecular anchor and constructing the mapping relationship, thereby realizing AI adaptive matching of the pocket flavor molecule physical size and intelligently outputting the optimal match.

[0077] The molecular anchor here refers to the binding energy of the interaction forces between active groups of pocket flavor molecules under specified environmental conditions. Pocket flavor molecules are products of the chemical combination of food matrix and flavor molecules. Depending on the combination method, the interaction forces between active groups of pocket flavor molecules include non-covalent forces between flavor matrices and covalent forces between flavor matrices.

[0078] Non-covalent forces between flavor matrices are formed by non-covalent interactions between flavor matrices, such as intermolecular hydrophobicity, van der Waals forces, ionic bonds, and hydrogen bonds. In contrast, covalent forces between flavor matrices are formed by covalent interactions between flavor matrices, such as Schiff base / Mike addition / disulfide bond exchange.

[0079] The set environmental conditions include at least one of the following: refrigeration temperature, room temperature, and oral temperature. Refrigeration temperature is generally 0 to 4°C, room temperature is 20 to 25°C, and oral temperature is 36 to 37°C. Under these set environmental conditions, the corresponding binding energy can be calculated based on the interaction forces between the active groups of the flavor molecules in the pocket, serving as a molecular anchor. The binding energy should ensure the relative stability of the flavor substances under certain storage conditions and promote their release during oral processing due to physicochemical processes such as breakage, temperature, enzymatic hydrolysis, and dissolution.

[0080] In this embodiment of the invention, by determining the binding energy of the interaction forces between active groups of pocket flavor molecules under set environmental conditions, the resulting molecular anchor can provide data for the subsequent generation of wall-free molecular encapsulation schemes.

[0081] The next step is to construct the mapping relationship. Here, the cavity space size is matched with the pocket active group database and the flavor molecule fugitive database to determine the mapping relationship between food matrix and flavor molecules.

[0082] Matching can be achieved using AI algorithms such as machine learning and deep learning, including XGBoost and LightGBM. These algorithms can adaptively match the physical size and binding energy of "holes / pockets" to flavor molecules, outputting the mapping relationship between the food matrix and flavor molecules. Furthermore, during matching, the algorithms determine the interaction forces between active groups in the pocket flavor molecules after chemical bonding between the food matrix and flavor molecules, based on the matching results. For details, please refer to [link to relevant documentation]. Figure 4 , Figure 4 The example illustrates the interaction forces of active groups between pocket flavor molecules under the mapping and combination of some flavor molecules and some food matrices. The interaction forces of active groups can effectively represent the compatibility between flavor molecules and food matrices.

[0083] Step 103: Under the mapping relationship, generate a wall-free molecular encapsulation scheme for food flavor substances based on molecular anchors.

[0084] Here, AI algorithms such as machine learning and deep learning, when completing the matching process, generate candidate encapsulation schemes for food flavor substances based on the corresponding matching mapping relationship, under the condition that covalent cross-linking force > molecular anchor > dissipation force. Then, further, the calculated molecular anchor is used to screen feasible wall-material-free molecular encapsulation schemes from the candidate encapsulation schemes for food flavor substances.

[0085] like Figure 2 As shown, after the optimal matching of the intelligent output, the process and effect verification of the molecular encapsulation steady state are performed, and the optimal matching of the output is screened to determine the final wall-free molecular encapsulation scheme.

[0086] In some embodiments, under the mapping relationship, a wall-free molecular encapsulation scheme for generating food flavor substances based on molecular anchors can be implemented in the following ways, which are described in detail below.

[0087] First, candidate encapsulation schemes for food flavor substances corresponding to the mapping relationship are obtained, and then the interaction forces between the target food matrix and the target flavor molecules in the candidate encapsulation schemes are determined.

[0088] like Figure 7As shown, when the flavor molecule is locked, a specific matrix flavor molecule interaction force calculation model is invoked to intelligently output the most suitable encapsulation scheme as a candidate encapsulation scheme for food flavor substances. For example, when the target food matrix is ​​caprylic / capric triglyceride or soybean oil, and the target flavor molecule is locked as furfuryl mercaptan, the candidate encapsulation schemes could be: using caprylic / capric triglyceride instead of soybean oil matrix to provide more hydrophobic binding pockets, improve the loading capacity of furfuryl mercaptan-like flavor substances, and delay the dissipation of meaty aroma; or introducing an aqueous phase to create a water-in-oil microemulsion system to provide more chemically bound "pockets" and enhance the sustained release time of the target compound in the matrix.

[0089] Next, we will make a judgment and screening process. First, we will calculate the magnitude of the interaction force, which is the interaction force between the target food matrix and the target flavor molecule in the candidate packaging scheme.

[0090] Finally, based on the relationship between the interaction forces and the molecular anchors, a wall-free molecular encapsulation scheme for food flavor substances was selected from the candidate encapsulation schemes.

[0091] In some embodiments, a wall-free molecular encapsulation scheme for food flavor substances is selected from candidate encapsulation schemes based on the relationship between the interaction force and the molecular anchor. This can be achieved in the following ways, as detailed below.

[0092] When the interaction force is not less than the molecular anchor, or when the covalent cross-linking force between the target food matrix and the target flavor molecule is less than the interaction force, the steady-state effect of the target food matrix and the target flavor molecule is verified; the candidate encapsulation scheme that passes the steady-state effect verification is determined as the wall-free molecular encapsulation scheme for food flavor substances.

[0093] like Figure 7 As shown, after determining the interaction forces, a screening process is then performed. First, it is determined whether the interaction force is less than the molecular anchor. If not, it indicates that the flavor molecule can be anchored, and the candidate encapsulation scheme is feasible. Therefore, the steady-state effect of the target food matrix and the target flavor molecule can be verified. Furthermore, the covalent cross-linking force between the target food matrix and the target flavor molecule can also be determined here. Then, it is determined whether the interaction force is greater than or equal to the covalent cross-linking force. If not, it indicates that the flavor molecule can also be anchored, and the steady-state effect of the target food matrix and the target flavor molecule is then verified.

[0094] Candidate encapsulation schemes that passed steady-state effect verification were selected as wall-material-free molecular encapsulation schemes for food flavor substances. Steady-state effect verification is based on real-world testing of the target food matrix and target flavor molecules to verify the feasibility of the non-steady-state wall-material-free molecular encapsulation method of the candidate encapsulation scheme.

[0095] In this embodiment of the invention, by determining the relationship between the interaction force between the target food matrix and the target flavor molecule and the size of the molecular anchor, it is possible to effectively verify whether the flavor molecule can be anchored. This allows for a preliminary assessment of the feasibility and rationality of candidate packaging schemes, filtering out some obviously infeasible schemes and reducing computational difficulty.

[0096] In some embodiments, the method of verifying the steady-state effect includes: obtaining stability verification sample data, wherein the stability verification sample data is extracted from a stable emulsion of hollow pocket flavor molecules, and the stable emulsion is obtained by encapsulating the target food matrix and the target flavor molecules without wall material molecules.

[0097] Determine the molecular stabilization effect of stable verification sample data at different set temperatures.

[0098] Here, during the verification of steady-state effects, the target food matrix and the target flavor molecules can be encapsulated without wall materials. Specifically, various flavor molecules can be mixed, sheared, homogenized, and emulsified with target food matrices such as myofibrils (salt-soluble) or sarcoplasmic proteins (water-soluble), lipids, and polysaccharides to prepare a stable emulsion of pocket flavor molecules, which is then quantitatively added to the food. Then, the docking of flexible and semi-flexible molecules is measured based on microstructure analysis to determine the steric hindrance and loading match of the pocket flavor molecules. The binding energy of the "molecular anchor" is then calculated, and the obtained binding energy serves as the stability verification sample data. Finally, headspace analysis (such as GC-MS or IMS) is used to determine the steady-state effects of the molecular anchor under certain temperature conditions, such as refrigeration temperature, room temperature, and human oral temperature.

[0099] like Figure 8 As shown, Figure 8 The diagram shows the steady-state effects and efficacy confirmation of different molecular encapsulation stabilization processes observed under an atomic force microscope. It shows the steady-state effects of six encapsulation schemes: A, B, C, D, E, and F. The flatter the plane, the better the steady-state effect of the molecular encapsulation stabilization process, and vice versa.

[0100] like Figure 7 As shown, during the steady-state effect verification, the stabilization effect is observed to determine whether the escaping molecules are encapsulated in an unstable state. If so, the verification is successful, and the candidate encapsulation scheme that has passed the steady-state effect verification is determined as the wall-free molecular encapsulation scheme for food flavor substances.

[0101] In this embodiment of the invention, a steady-state effect verification method is used to further screen candidate encapsulation schemes. This can accurately determine the feasibility of candidate encapsulation schemes and ensure the effectiveness of non-steady-state wallless molecular encapsulation of food flavor substances.

[0102] In some embodiments, when selecting a wall-free molecular encapsulation scheme for a food flavor substance from candidate encapsulation schemes, a new candidate encapsulation scheme for the food flavor substance is generated if any of the following conditions are met: the interaction force is less than the molecular anchor; the covalent cross-linking force between the target food matrix and the target flavor molecule is not less than the interaction force; or the steady-state effect verification fails.

[0103] Specifically, such as Figure 7 As shown, when determining whether the interaction force is less than the molecular anchor, if so, it indicates that the flavor molecule cannot be anchored, the candidate encapsulation scheme is not feasible, and the optimal encapsulation scheme needs to be intelligently output again. When determining whether the interaction force is greater than or equal to the covalent cross-linking force, if so, it indicates that the flavor molecule can only encapsulate the target compound, but the encapsulation is irreversible and cannot achieve the "retention-release" non-steady-state equilibrium effect; the candidate encapsulation scheme is also not feasible, and the optimal encapsulation scheme needs to be intelligently output again. In addition, when determining whether the escaped molecules are non-steady-state encapsulated, if not, it indicates that the steady-state effect verification fails, and the optimal encapsulation scheme needs to be intelligently output again.

[0104] Furthermore, the optimal packaging scheme is validated again based on the newly generated scheme, and the interaction force between the target food matrix and the target flavor molecules is calculated. The subsequent process is similar to that of the candidate packaging schemes, and will not be described in detail here.

[0105] In this embodiment of the invention, when a candidate packaging scheme is not feasible, a new candidate packaging scheme for food flavoring substances is generated and validated. This gradually improves the feasibility of the candidate packaging scheme and further ensures the effectiveness of the packaging scheme.

[0106] The following uses a target oily flavoring sample as an example of food to describe the non-stable wall-free molecular encapsulation method for food flavor substances of the present invention.

[0107] Descriptive sensory evaluation subdivided the aroma characteristics of the target oily flavoring sample into six aroma dimensions: sweet, roasted, milky, smoky, soy sauce, and spicy. The aroma intensity of each dimension was scored from 0 to 3 points (in 0.5-point increments) over 0-20 hours, and radar charts were generated. The results showed that the aroma profile of the target oily flavoring sample continuously shifted during room temperature storage. In particular, the reduction of aroma compounds such as furfuryl mercaptan, 2-methyl-3-furfuryl mercaptan, propyl heptanoate, and methyl propionate led to a weakening of aroma characteristics such as roasted, sweet, and milky aromas. Specifically... Figure 9 As shown, Figure 9 It shows the dissipation of six aroma dimensions—sweet, roasted, milky, smoky, savory, and spicy—over different time periods.

[0108] When constructing the flavor molecule fugitive database, the molecular structures of target aroma compounds such as furfuryl mercaptan, 2-methyl-3-furfuryl mercaptan, propyl heptanoate, and methyl propionate are analyzed to determine the corresponding molecular descriptors. The target aroma compound molecules are the flavor molecules. Under different temperature conditions, the flavor molecules are classified and grouped by determining the molecular descriptors to form the database.

[0109] Analysis of the oil matrix of the target oily fragrance sample, which is consistent with the fragrance type, revealed that the content of unsaturated fatty acids was higher than 70%, while the oil matrix of stable oily fragrance 1 and stable oily fragrance 2 was entirely or almost entirely composed of saturated fatty acids, as shown in Table 2 below:

[0110] Table 2:

[0111]

[0112] Analysis revealed that the flavor profile shift in the target oily flavor sample was due to changes in matrix composition caused by fatty acid degradation of the target oily flavor matrix, which in turn affected the interaction behavior of active flavor substances within the oil matrix. The three-dimensional structures of the physical microscopic "cavities" and chemically bound "pockets" of soybean oil and caprylic / capric triglycerides were obtained. Then, an AI-assisted adaptive matching model of "cavity / pocket-flavor" was used for matching, and the binding energies of furfuryl mercaptan, 2-methyl-3-furfuryl mercaptan, propyl heptanoate, and methyl propionate with the soybean oil and caprylic / capric triglyceride matrices were calculated. Figure 10 As shown.

[0113] Finally, the candidate encapsulation schemes were output by the model and the following wall-free molecular encapsulation schemes were selected: (1) Use caprylic / capric triglyceride to replace soybean oil matrix to provide more hydrophobic binding pockets, improve the loading capacity of flavor substances similar to furfuryl mercaptan, and delay the dissipation of meat aroma. (2) Introduce an aqueous phase to make an oil-in-water microemulsion system to provide more chemically bound "pockets" and enhance the sustained release time of the target compound in the matrix. (3) Add antioxidants such as rosmarinic acid to provide electrons / hydrogen atoms, terminate the chain reaction, stabilize the physical microscopic "holes" and chemically bound "pockets" structure in the oil matrix, and thus stabilize the interaction behavior between the target aroma substances and the oil matrix to achieve the effect of stabilizing the aroma.

[0114] The effect of the slow-release aroma based on the wall-free molecular encapsulation scheme described above can be found in [reference needed]. Figures 11 to 14 , Figures 11 to 14The graphs show the aroma release effects at 3 hours, 6 hours, 9 hours, and 19 hours, encompassing six aroma dimensions: sweet, roasted, milky, smoky, savory, and spicy. The results show that at 19 hours, the VcKL group exhibited a 35% higher sweet aroma, a 47% higher savory aroma, and a 23.1% higher spicy aroma than the control group. This demonstrates that adding antioxidants effectively increases the stability of the fragrance, and that compound antioxidants are more effective than single antioxidants; for example, vitamin C combined with sodium ascorbate and sodium hexametaphosphate yields the best results.

[0115] Ultimately, the total number of aroma compounds in the target oily fragrance sample increased compared to the corresponding blank control after the addition of antioxidants and other stabilizers. The results of the aroma compound quantity data are as follows: Figure 15 As shown in the diagram, the changes in the quantity data of aroma compounds are illustrated in the figure below. Figure 16 As shown.

[0116] The unstable wallless molecular encapsulation device for food flavor substances provided by the present invention is described below. The unstable wallless molecular encapsulation device for food flavor substances described below can be referred to in correspondence with the unstable wallless molecular encapsulation method for food flavor substances described above.

[0117] like Figure 17 As shown, the unstable wall-free molecular encapsulation device for food flavor substances includes: a construction module 1701, a matching module 1702, and a generation module 1703.

[0118] Specifically, the module constructs a database of cavity space size and pocket active groups for food, as well as a database of flavor molecule flocculency. The cavity space size and pocket active group database includes the cavity space size and binding sites of pocket active groups in the food matrix, while the flavor molecule flocculency database includes the flocculency of food flavor molecules under different environmental conditions. The matching module determines the molecular anchors of the interaction forces between active groups in pocket flavor molecules and matches the cavity space size and pocket active group database with the flavor molecule flocculency database to obtain a mapping relationship between the food matrix and flavor molecules. The generation module generates a wall-free molecular encapsulation scheme for food flavor substances based on the molecular anchors under the mapping relationship.

[0119] It should be noted that the beneficial effects of the unstable wall-free molecular encapsulation device for food flavor substances described above correspond to those of the unstable wall-free molecular encapsulation method for food flavor substances. Therefore, the beneficial effects of the unstable wall-free molecular encapsulation device for food flavor substances will not be elaborated here.

[0120] Figure 18 An example is a schematic diagram of the physical structure of an electronic device, such as... Figure 18As shown, the electronic device may include: a processor 1810, a communications interface 1820, a memory 1830, and a communications bus 1840, wherein the processor 1810, the communications interface 1820, and the memory 1830 communicate with each other through the communications bus 1840. Processor 1810 can call logic instructions in memory 1830 to execute a non-steady-state wall-free molecular encapsulation method for food flavor substances. This method includes: constructing a database of cavity space size and pocket active groups for food, and a database of flavor molecule fugitives. The cavity space size and pocket active group database includes the cavity space size of the food matrix and the binding sites of pocket active groups. The flavor molecule fugitives database includes the fugitives of food flavor molecules under different environmental conditions. It also involves determining the molecular anchors of the interaction forces between active groups between pocket flavor molecules and matching the cavity space size and pocket active group database with the flavor molecule fugitives database to obtain a mapping relationship between the food matrix and flavor molecules. Under this mapping relationship, it generates a wall-free molecular encapsulation scheme for food flavor substances based on the molecular anchors.

[0121] Furthermore, the logical instructions in the aforementioned memory 1830 can be implemented as software functional units and, when sold or used as independent products, can be stored in a computer-readable storage medium. Based on this understanding, the technical solution of the present invention, essentially, or the part that contributes to the prior art, or a part of the technical solution, can be embodied in the form of a software product. This computer software product is stored in a storage medium and includes several instructions to cause a computer device (which may be a personal computer, server, or network device, etc.) to execute all or part of the steps of the methods described in the various embodiments of the present invention. The aforementioned storage medium includes various media capable of storing program code, such as USB flash drives, portable hard drives, read-only memory (ROM), random access memory (RAM), magnetic disks, or optical disks.

[0122] Finally, it should be noted that the above embodiments are only used to illustrate the technical solutions of the present invention, and not to limit them; although the present invention has been described in detail with reference to the foregoing embodiments, those skilled in the art should understand that modifications can still be made to the technical solutions described in the foregoing embodiments, or equivalent substitutions can be made to some of the technical features; and these modifications or substitutions do not cause the essence of the corresponding technical solutions to deviate from the spirit and scope of the technical solutions of the embodiments of the present invention.

Claims

1. A method for encapsulating unstable, wall-free molecules of food flavor substances, characterized in that, include: A database of cavity space size and pocket active groups and a database of flavor molecule flotation for food are constructed. The cavity space size and pocket active group database includes the cavity space size and the binding sites of pocket active groups in the food matrix, and the flavor molecule flotation database includes the flotation of food flavor molecules under different environmental conditions. The molecular anchor of the interaction force between active groups in pocket flavor molecules is determined, and the cavity space size is matched with the pocket active group database and the flavor molecule fugitiveness database to obtain the mapping relationship between food matrix and flavor molecules. Under the aforementioned mapping relationship, a wall-free molecular encapsulation scheme for food flavor substances is generated based on the molecular anchor. The wall-free molecular encapsulation scheme for generating food flavor substances based on the molecular anchor under the mapping relationship includes: Obtain candidate packaging schemes for food flavor substances corresponding to the mapping relationship; Determine the interaction forces between the target food matrix and the target flavor molecules in the candidate packaging scheme; Based on the relationship between the interaction force and the molecular anchor, a wall-free molecular encapsulation scheme for food flavor substances is selected from the candidate encapsulation schemes. The step of selecting a wall-free molecular encapsulation scheme for food flavor substances from the candidate encapsulation schemes based on the relationship between the interaction force and the molecular anchor includes: When the interaction force is not less than the molecular anchor, or when the covalent cross-linking force between the target food matrix and the target flavor molecule is less than the interaction force, the steady-state effect of the target food matrix and the target flavor molecule is verified. The candidate encapsulation scheme that passed the steady-state effect verification was identified as the wall-free molecular encapsulation scheme for food flavor substances. The method further includes: Candidate packaging schemes for food flavor substances are regenerated when any one of the following conditions is met; The interaction force is less than the molecular anchor; The covalent cross-linking force between the target food matrix and the target flavor molecule is not less than the interaction force; Steady-state effect verification failed; The methods for verifying the steady-state effect include: Acquire stable verification sample data, wherein the stable verification sample data is extracted from a stable emulsion of hollow pocket flavor molecules, and the stable emulsion is obtained by encapsulating the target food matrix and the target flavor molecules without wall material. The molecular stabilization effect of the stable verification sample data at different set temperatures was determined.

2. The method for non-stable, wall-free molecular encapsulation of food flavor substances according to claim 1, characterized in that, The cavity space size and pocket active group database are constructed in the following manner: Determine the physical microscopic cavity structure of the food matrix and the chemically bound pockets composed of active groups; The physical microscopic cavity structure is docked with the chemically bound pocket to obtain the cavity space size and the binding site of the pocket active group. A database of cavity space size and pocket active group is constructed based on the binding site.

3. The method for non-stable, wall-free molecular encapsulation of food flavor substances according to claim 1, characterized in that, The flavor molecule emissivity database was constructed in the following manner: The active flavor substances in food are identified, and the specific signals of the active flavor substances are obtained based on the mass-to-charge ratio of the parent ion and fragment ions in the active flavor substances. Based on the molecular descriptors of the active flavor substances, the specific signals are classified according to their dissipation capabilities to obtain a flavor molecule dissipation database.

4. The method for non-stable, wall-free molecular encapsulation of food flavor substances according to claim 1, characterized in that, The molecular anchor includes the binding energy of the interaction forces between active groups of pocket flavor molecules under set environmental conditions; The set environmental conditions include at least one of the following: refrigeration temperature, room temperature, and human oral temperature; The interaction forces between the active groups of the pocket flavor molecules include non-covalent interactions between flavor matrices and covalent interactions between flavor matrices.

5. An electronic device comprising a memory, a processor, and a computer program stored in the memory and running on the processor, characterized in that, When the processor executes the computer program, it implements the non-steady-state wallless molecular encapsulation method for food flavor substances as described in any one of claims 1 to 4.

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