Simulation system for in-vitro digestion space-time evolution of sorghum polyphenols based on kinetic model

Abstract

The application relates to the technical field of simulation of sorghum polyphenols, in particular to a simulation system for in-vitro digestion space-time evolution of sorghum polyphenols based on a kinetic model. The system comprises the following steps: obtaining an in-vitro digestion environment parameter set, constructing a kinetic model for in-vitro digestion based on the in-vitro digestion environment parameter set, the kinetic model comprising a model for pH value in the stomach changing with time and a model for simulating chyme mixing and transportation of peristalsis; obtaining an initial material information set of a target sorghum material, inputting the initial material information set into the kinetic model, setting the initial material information set as an initial state of simulation, and taking time as a horizontal axis to simulate space-time evolution of the form, content and spatial distribution state of polyphenols in the sorghum material in the process of gastric digestion, and obtain evolution data; and generating and outputting a space-time evolution simulation log representing the in-vitro digestion process of sorghum polyphenols according to the evolution data. The application improves the bioavailability of sorghum polyphenols and promotes the innovative development of the functional food industry.

Description

Technical Field

[0001] This application relates to the field of sorghum polyphenol simulation technology, and in particular to a sorghum polyphenol in vitro digestion spatiotemporal evolution simulation system based on a kinetic model. Background Technology

[0002] Currently, in vitro digestion studies of functional food components (such as sorghum polyphenols) mostly rely on simplified static or segmented simulation experiments. Although these methods can provide information on component content at the end of digestion, they generally cannot integrate and simulate the continuously changing dynamic environment (such as pH value and mechanical peristalsis) in the digestive cavity and its influence on chyme transport and mixing. Furthermore, they cannot dynamically present the morphological and spatial distribution evolution of the target components during the digestion process.

[0003] However, the simulation process differs from the dynamic and continuous nature of the real physiological environment, resulting in insufficient understanding of the digestion and release mechanisms of components such as sorghum polyphenols, limited prediction accuracy, and difficulty in supporting precise nutritional design and food development. Summary of the Invention

[0004] This application provides a kinetic model-based simulation system for the spatiotemporal evolution of sorghum polyphenols during in vitro digestion to address the aforementioned problems. The system includes: A set of in vitro digestive environment parameters is obtained, and a kinetic model of in vitro digestion is constructed based on the set of in vitro digestive environment parameters. The kinetic model includes a gastric pH value model that changes over time and a gastrointestinal peristalsis model that simulates the mixing and transport of chyme. The initial material information set of the target sorghum material is obtained, and the initial material information set is input into the dynamic model. The initial material information set is set as the initial state of the simulation. The spatiotemporal evolution simulation of the form, content and spatial distribution of polyphenols in the sorghum material during gastric digestion is carried out with time as the horizontal axis to obtain evolution data. Based on the evolution data, a spatiotemporal evolution simulation log characterizing the in vitro digestion process of sorghum polyphenols is generated and output.

[0005] The above technical solutions accurately present the morphology, content, and spatial distribution variation of sorghum polyphenols after in vitro digestion, providing reliable data support for the study of their digestion and absorption mechanisms. This eliminates the need for complex experiments, reduces research costs, shortens the cycle, and avoids ethical constraints. At the same time, it provides scientific guidance for the research and optimization of functional sorghum foods, improves the bioavailability of sorghum polyphenols, and promotes the innovative development of the functional food industry.

[0006] Optionally, the step of constructing a kinetic model of in vitro digestion based on the in vitro digestion environment parameter set includes: The in vitro digestive environment parameter set includes a digestion stage information set and a digestive fluid information set; The digestive fluid information set is invoked to construct the gastric pH model describing the dissolution, release, and degradation process of sorghum polyphenols in a dynamic digestive chemical environment; Simultaneously, the digestion stage information set is invoked to construct the gastrointestinal motility model describing the residence and transport process of chyme during in vitro digestion; Based on the gastrointestinal motility model and combined with the gastric pH model, the kinetic model is constructed by coupling chyme state variables.

[0007] Optionally, the process of constructing the gastric pH model includes: Based on the digestive fluid information set, the type, volume and addition sequence of digestive fluid during simulated in vitro digestion were analyzed to obtain a pH regulation sequence for controlling changes in the gastric chemical environment. Based on the pH regulation sequence, the real-time changes in hydrogen ion concentration during the titration process were analyzed by simulating digestive fluid titration, thereby obtaining the state of the gastric chemical environment. Based on the gastric chemical environment, the coupling relationship between hydrogen ion concentration and the chemical form and reaction rate of sorghum polyphenols was analyzed to obtain a time-varying gastric pH model, which is used to describe the continuous evolution of pH during digestion.

[0008] Optionally, the process of constructing the gastrointestinal motility model includes: Based on the digestion stage information set, the duration of each stage of in vitro digestion, gastric emptying rate and intestinal transport parameters are analyzed to obtain a chyme transport control sequence for controlling the timing and rate of chyme movement in the simulated digestive tract. Based on the chyme transport control sequence, the emptying pattern of chyme during the gastric phase of digestion and the transport pattern during the intestinal phase of digestion are analyzed to obtain the spatiotemporal distribution of chyme that describes the changes in the position and volume of chyme in the simulated digestive tract. Based on the spatiotemporal distribution of the chyme, and according to the physical mixing mechanism of the chyme, the stirring intensity and transport flow rate of the chyme at different digestion stages are analyzed to obtain the gastrointestinal motility model used to drive the physical movement of the chyme and couple chemical reactions.

[0009] Optionally, the specific implementation of coupling based on the gastrointestinal motility model and the gastric pH model through chyme state variables includes: Based on the spatiotemporal distribution of the chyme, the real-time position and volume changes of the chyme in the simulated in vitro digestive tract are analyzed to obtain the first set of state variables reflecting the physical state of the chyme. Simultaneously, based on the gastric chemical environment, the real-time distribution and changes of hydrogen ion concentration in the chyme were analyzed to obtain a second set of state variables reflecting the chemical state of the chyme. The first set of state variables is input into the gastric pH model to dynamically adjust the rate and process of local chemical reactions according to the degree of physical mixing of chyme, so as to obtain a chemical environment that is updated synchronously with the physical process. Simultaneously, the second set of state variables is input into the gastrointestinal motility model to dynamically adjust the viscosity and transport flow rate according to the changes in the chemical properties of the chyme, thereby obtaining physical transport information that is updated synchronously with the chemical process; Based on the chemical environment and combined with the physical transport information, iterative interaction is performed to achieve dynamic bidirectional coupling between the gastric pH model and the gastrointestinal motility model in the kinetic model.

[0010] Optionally, the initial material information set is input into the kinetic model, the initial material information set is set as the initial state of the simulation, and the spatiotemporal evolution simulation of the form, content and spatial distribution of polyphenols in sorghum material during gastric digestion is performed with time as the horizontal axis to obtain evolution data, including: The initial material information set includes a sorghum material structure information set and a sorghum material polyphenol information set; Based on the aforementioned kinetic model, the sorghum material structure information set is invoked to analyze the physical breakage and structural disintegration process of sorghum material caused by gastrointestinal peristalsis in a simulated in vitro digestion environment, thereby obtaining a physical degradation process that describes the gradual release of sorghum polyphenols from the material matrix. Based on the physical degradation process, the polyphenol information set of the sorghum material is called to analyze the chemical form transformation of the released sorghum polyphenols in the dynamic chemical environment and the content changes caused by the flow of digestion liquid, so as to obtain the chemical transformation process used to describe the chemical state evolution of the sorghum polyphenols. Based on the physical degradation process and combined with the chemical transformation process, the synergistic evolution of the physical degradation and chemical transformation of sorghum polyphenols on the simulated time axis is analyzed to obtain the evolution data that simultaneously includes information on polyphenol content, chemical form, and spatial distribution in the simulated in vitro digestive tract.

[0011] Optionally, the construction process of the physical degradation process includes: Based on the digestion stage information set and the digesta transport control sequence, the intensity and duration of the different physical effects experienced by sorghum material in the initial stage of the gastric phase, the active stage of the gastric phase, and the intestinal phase are analyzed to obtain the staged force pattern of material structure evolution over time. Based on the staged stress pattern, the sorghum material structure information set is called to analyze the gradual process of crack propagation, cell separation and matrix loosening caused by stress in each stage of the sorghum material structure, and obtain the staged material structure state change sequence. Based on the material structure state change sequence and the sorghum material polyphenol information set, the spatial release pathway of the sorghum polyphenols, which were originally bound in the cell wall and matrix, is analyzed in each stage of structural disintegration. This allows the sorghum polyphenols to be exposed and enter the digestive fluid due to the weakening of physical barriers, thus obtaining the physical degradation process that is synchronized with the time axis and matches the degree of material structural disintegration.

[0012] Optionally, the construction process of the chemical transformation process includes: Based on the material structure state change sequence, the protonation, deprotonation and molecular conformational changes caused by the local hydrogen ion concentration difference when sorghum material enters the simulated in vitro digestion chemical environment were analyzed to obtain the initial chemical morphological transition information. Based on the initial chemical morphology transition information and the continuous evolution process, the kinetic process of hydrolysis, oxidation or association reactions of sorghum polyphenols in different chemical forms under dynamic pH conditions is analyzed to obtain the chemical reaction network of interconversion between the forms of sorghum polyphenols. Based on the chemical reaction network and the digestive fluid information set, the chemical transformation process is obtained by analyzing the changes in reaction rate and spatial differences in consumption and generation of sorghum polyphenols in different forms during the transport of chyme due to spatial movement and exposure to different chemical reaction microenvironments.

[0013] Optionally, the specific implementation of analyzing the synergistic evolution of the physical degradation and chemical transformation of sorghum polyphenols over a simulated time axis includes: Based on the material structure state change sequence, the different time nodes and spatial regions of sorghum material structure disintegration in each digestion stage are analyzed to obtain a set of spatiotemporal event points. Based on the spatiotemporal event point set and combined with the chemical reaction network, the instantaneous chemical form transformation and reaction initiation triggered when the newly released sorghum polyphenols come into contact with the local chemical environment at each spatiotemporal event point of the physical release of sorghum polyphenols are analyzed, and the chemical triggering sequence is obtained. Based on the chemical triggering sequence and the spatiotemporal distribution of the digesta, the subsequent reaction cascades of the chemically transformed sorghum polyphenols under the action of the digesta transport flow are analyzed as they move, diffuse, and come into contact with the new chemical microenvironment in the simulated in vitro digestive tract. The spatial migration and evolution path of the chemical transformation products with physical flow is obtained. Based on the aforementioned spatial migration and evolution path, and combined with the gastric chemical environment state, the cumulative chemical form distribution and content changes of sorghum polyphenols at different times and spatial locations during in vitro digestion are analyzed, and the mutual synergistic evolution is obtained.

[0014] Optionally, generating and outputting a spatiotemporal evolution simulation log characterizing the in vitro digestion process of sorghum polyphenols based on the evolution data includes: Based on the evolutionary data and the spatiotemporal event point set, the chemical morphology and content information of sorghum polyphenols at different digestion time points and different spatial locations in simulated in vitro digestion tubes are analyzed. Evolution nodes that trigger the release of sorghum polyphenols by physical structure disintegration events and the morphological transformation of sorghum polyphenols by chemical environment contact events are extracted to obtain structured spatiotemporal tags for marking log content. Based on the structured spatiotemporal tags and combined with the spatial migration and evolution path, the spatial source, chemical transformation type and product destination of each evolution node are analyzed to obtain log entries. Based on the log entries and the mutual synergistic evolution, the logs are organized in the simulated time sequence and associated with the corresponding digestion stages and spatial regions to generate the spatiotemporal evolution simulation log, which is recorded on a time axis and can be indexed and queried by spatial location and sorghum polyphenol type. Attached Figure Description

[0015] To more clearly illustrate the technical solutions in the embodiments of this application or the prior art, the drawings used in the description of the embodiments or the prior art will be briefly introduced below. Obviously, the drawings described below are some embodiments of this application. For those skilled in the art, other drawings can be obtained based on these drawings without creative effort.

[0016] Figure 1 This is a schematic diagram illustrating an application scenario provided in one embodiment of this application; Figure 2 A flowchart of a kinetic model-based in vitro digestion spatiotemporal evolution simulation system for sorghum polyphenols provided in an embodiment of this application. Detailed Implementation

[0017] To make the objectives, technical solutions, and advantages of the embodiments of this application clearer, the technical solutions of the embodiments of this application 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 application. All other embodiments obtained by those skilled in the art based on the embodiments of this application without creative effort are within the scope of protection of this application.

[0018] Furthermore, the term "and / or" in this article is merely a description of the relationship between related objects, indicating that three relationships can exist. For example, A and / or B can represent: A existing alone, A and B existing simultaneously, or B existing alone. Additionally, the character " / " in this article, unless otherwise specified, generally indicates that the preceding and following related objects have an "or" relationship.

[0019] The embodiments of this application will now be described in further detail with reference to the accompanying drawings.

[0020] In the simulation of the spatiotemporal evolution of sorghum polyphenols in vitro digestion based on kinetic models, existing studies mostly use simplified static and segmented simulation methods, which can only obtain data on the components at the end of digestion. They cannot simulate the dynamic kinetic environment of the digestive cavity and the spatiotemporal evolution of components, resulting in insufficient understanding of the component digestion mechanism and limited prediction accuracy, making it difficult to support precision nutrition design and food development.

[0021] Based on this, this application provides a kinetic model-based simulation system for the spatiotemporal evolution of sorghum polyphenols during in vitro digestion. This system accurately reveals the changes in the morphology, content, and spatial distribution of sorghum polyphenols during in vitro digestion, providing reliable data support for the study of their digestion and absorption mechanisms. This method eliminates the need for complex experiments, reduces costs, shortens the cycle, and avoids ethical constraints. It can also provide scientific guidance for the research and development of functional sorghum foods, improve the bioavailability of polyphenols, and promote innovative development in the industry.

[0022] Figure 1 This application provides an schematic diagram of an application scenario. In the process of simulating the spatiotemporal evolution of sorghum polyphenols in vitro digestion based on a kinetic model, the system provided in this application is used to explore the morphology, content, and spatial distribution of sorghum polyphenols in vitro, laying a solid data foundation for the study of digestion and absorption mechanisms. This can reduce costs and cycles, avoid ethical restrictions, empower the research and development of functional sorghum foods, improve the utilization efficiency of sorghum polyphenols, and help the industry innovate and develop.

[0023] Specifically, the system provided in this application can be applied to any server. The server interacts with a physiological database and a laser particle size analyzer to obtain an in vitro digestion environment information set provided by the physiological database and an initial material information set provided by the laser particle size analyzer. It accurately presents the morphology, content, and spatial distribution variation of sorghum polyphenols during in vitro digestion, generates and outputs a spatiotemporal evolution simulation log for sorghum polyphenol analysts, provides scientific guidance for the research and optimization of functional sorghum foods, and improves the bioavailability of sorghum polyphenols.

[0024] For specific implementation details, please refer to the following examples.

[0025] Figure 2This is a flowchart of a kinetic model-based in vitro digestion spatiotemporal evolution simulation system for sorghum polyphenols provided in one embodiment of this application. The system in this embodiment can be applied to servers in the above scenarios. Figure 2 As shown, the system includes: S201. Obtain a set of parameters for the in vitro digestive environment. Based on the set of parameters, construct a dynamic model for in vitro digestion. The dynamic model includes a time-varying gastric pH model and a gastrointestinal peristalsis model simulating chyme mixing and transport.

[0026] An in vitro digestive environment parameter set can be a collection of parameters simulating key environmental conditions during the human gastric digestion stage, using a physiological database as the data source. A kinetic model can be a mathematical model describing the dynamic changes in the digestive process. A gastric pH model can be a mathematical model based on gastric acid secretion kinetics and food buffering capacity, describing the evolution of gastric pH over time after the onset of digestion. A gastrointestinal motility model can be a physical model based on fluid dynamics and particle kinematics, simulating the stirring, grinding, and propulsive effects of periodic contractions (peristalsis) of the gastric wall on chyme.

[0027] Specifically, in the spatiotemporal evolution simulation of sorghum polyphenols in vitro digestion based on a kinetic model, the lack of an accurate kinetic model and the use of fixed parameters for static simulation will lead to serious harm: the dynamic decrease curve of gastric pH cannot be captured, thus incorrectly assessing the stability and degradation of polyphenols in an acidic environment; at the same time, ignoring the physical mixing caused by gastrointestinal motility will cause the simulated polyphenol release and diffusion process to deviate from reality, and the calculation results will deviate significantly from physiological reality, making the entire spatiotemporal evolution simulation lose credibility and predictive value.

[0028] S202. Obtain the initial material information set of the target sorghum material, input the initial material information set into the dynamic model, set the initial material information set as the initial state of the simulation, and simulate the spatiotemporal evolution of the form, content and spatial distribution of polyphenols in the sorghum material during gastric digestion with time as the horizontal axis to obtain evolution data.

[0029] The initial material information set can be the collection of physicochemical properties of the sorghum sample under study before digestion begins, using a laser particle size analyzer as the data source. The spatiotemporal evolution simulation, driven by a kinetic model, calculates and outputs the complete process of how the morphology (e.g., dissolved state, particle-bound state), content (concentration), and spatial distribution of sorghum polyphenols within the simulated gastric digestion environment change over time. The evolution data can be all time-series datasets related to the polyphenol states generated during the spatiotemporal evolution simulation.

[0030] Specifically, in the simulation of the spatiotemporal evolution of sorghum polyphenols in vitro digestion based on kinetic models, if the specific characteristics of the material are disregarded and only general or assumed initial conditions are used, a key hazard will occur: the simulation will fail to reflect the differences caused by different sorghum varieties or processing techniques (such as different particle sizes), causing the simulation results to lose their specificity to the material. The simulated polyphenol release kinetics will be an idealized "average behavior," unable to accurately predict the real spatiotemporal evolution trajectory of a specific material in a dynamic digestion environment, resulting in simulation conclusions that cannot effectively guide actual production or R&D decisions.

[0031] S203. Based on the evolution data, generate and output a spatiotemporal evolution simulation log characterizing the in vitro digestion process of sorghum polyphenols.

[0032] A spatiotemporal evolution simulation log can be a structured document or data file that records the entire simulation process and results in detail.

[0033] Specifically, in the spatiotemporal evolution simulation of sorghum polyphenols in vitro digestion based on the kinetic model, if only raw, unstructured evolutionary data is generated without generating standardized logs, it will lead to serious harm: the simulation process becomes untraceable, the results are difficult to reproduce, and any slight difference in parameters may lead to confusing conclusions; massive amounts of spatiotemporal data cannot be effectively interpreted and disseminated, and valuable simulation insights are buried in the digital matrix, which greatly reduces the scientific rigor and practical value of the entire system, and makes it impossible to form reliable results that can be verified, analyzed, and used for decision-making.

[0034] The method provided in this embodiment accurately presents the morphological, content, and spatial distribution variation patterns of sorghum polyphenols after in vitro digestion, providing reliable data support for the study of their digestion and absorption mechanisms. This eliminates the need for complex experiments, reduces research costs, shortens the cycle, and avoids ethical constraints. At the same time, it provides scientific guidance for the research and optimization of functional sorghum foods, improves the bioavailability of sorghum polyphenols, and promotes the innovative development of the functional food industry.

[0035] In some embodiments, the in vitro digestive environment parameter set includes a digestion stage information set and a digestive fluid information set; the digestive fluid information set is invoked to construct a gastric pH model describing the dissolution, release, and degradation reaction process of sorghum polyphenols in a dynamic digestive chemical environment; simultaneously, the digestion stage information set is invoked to construct a gastrointestinal motility model describing the residence and transport process of chyme during in vitro digestion; based on the gastrointestinal motility model and combined with the gastric pH model, a kinetic model is constructed by coupling chyme state variables.

[0036] The digestion stage information set can be a collection containing information such as the duration of each stage of in vitro digestion, gastric emptying rate, and intestinal transit parameters. The digestive fluid information set can record key information related to the digestive fluids used in the in vitro digestion process. The chyme state variables can be key parameters that reflect the physical and chemical states of the chyme, including physical state variables and chemical state variables.

[0037] Specifically, in the in vitro digestion simulation of sorghum polyphenols, if the gastric pH model and the gastrointestinal motility model are not constructed and coupled based on the digestive fluid and digestion stage information sets, it will lead to a disconnect between physical transport and chemical environment changes. Either the influence of pH dynamics on polyphenol reactions cannot be reflected, or the role of peristalsis in chyme mixing is ignored, causing the simulation to deviate from the real digestion mechanism. Ultimately, this will result in distorted polyphenol evolution data, which cannot provide reliable support for subsequent research. To address the aforementioned issues: First, the system calls predefined data from the digestive fluid information set. For example, it simulates the initial gastric phase by adding simulated gastric juice containing hydrochloric acid (e.g., causing the pH of the reaction system to decrease from an initial 5.0). By constructing a mathematical function describing the titration kinetics of hydrogen ions, the system calculates and updates the pH value of the gastric environment in real time (e.g., simulating the non-linear decrease of the pH value from 5.0 to 2.0 over 30 minutes), thus forming a gastric pH model. This model can output the theoretical hydrogen ion concentration in the digestive fluid at any given time. Simultaneously, the system calls the digestion phase information set in parallel. For example, it sets the gastric phase digestion time to 120 minutes and uses a first-order kinetic equation to define the gastric emptying rate (e.g., emptying 2% of the total gastric contents per minute). This constructs a gastrointestinal motility model, which can calculate and output the remaining volume of chyme in the stomach and its virtual flow rate to the intestines at any given simulation time. The key coupling mechanism is achieved by defining a set of chyme state variables: the system obtains the physical state variables of the chyme in real time from the gastrointestinal motility model (such as the volume and mixing degree of a chyme bolus in a certain region of the stomach at the current moment) and inputs them into the gastric pH model. The latter dynamically adjusts the chemical reaction rate constant of that local region accordingly (for example, in areas with more vigorous mixing and sufficient contact of reactants, the reaction rate increases by 20%). Conversely, the system obtains the chemical state variables from the gastric pH model (such as the instantaneous slight change in the local microenvironment pH caused by the release of protons from polyphenolic acids) and feeds them back to the gastrointestinal motility model. The model dynamically corrects the physical parameters of the chyme accordingly (for example, the transport flow rate is reduced by 10% due to the increase in chyme viscosity caused by a decrease in pH). By iteratively solving and exchanging information between these two sets of models within a unified computational framework at extremely short time steps (such as 0.1 seconds), a dynamic model of dynamic bidirectional coupling between physical transport and chemical reaction is finally realized, enabling the simulation to simultaneously display a continuous spatiotemporal picture of chyme movement and the evolution of polyphenol chemical forms within it.

[0038] The method provided in this embodiment accurately decomposes key parameters of the in vitro digestion environment, constructs two core sub-models and achieves dynamic coupling, realistically reproducing the synergistic effect of physical motion and chemical reaction in in vitro digestion. This ensures both the dynamic nature of chemical environment changes and the regularity of chyme transport, making the kinetic model more closely resemble the actual digestion scenario. This provides accurate and reliable core support for subsequent polyphenol spatiotemporal evolution simulation, significantly improving the scientific rigor and reference value of the simulation results.

[0039] In some embodiments, based on the digestive fluid information set, the type, volume, and addition sequence of digestive fluid during simulated in vitro digestion are analyzed to obtain a pH regulation sequence for controlling changes in the gastric chemical environment. Based on the pH regulation sequence, the real-time changes in hydrogen ion concentration during simulated digestive fluid titration are analyzed to obtain the state of the gastric chemical environment. Based on the state of the gastric chemical environment, the coupling relationship between hydrogen ion concentration and the chemical form and reaction rate of sorghum polyphenols is analyzed to obtain a time-varying gastric pH model, which is used to describe the continuous evolution of pH during digestion.

[0040] pH regulation sequences can be time-sequential parameter combinations used to precisely control the gradual transition of the gastric chemical environment from acidic to weakly alkaline. Simulated digestive fluid titration can simulate the mixing of digestive fluids at different digestive stages by mimicking artificial titration of digestive fluids. Hydrogen ion concentration can be a core indicator characterizing the intensity of gastric acidity. The state of the gastric chemical environment can be a set of states reflecting comprehensive chemical conditions such as gastric pH and digestive fluid activity. The chemical forms of sorghum polyphenols can refer to the molecular structures of sorghum polyphenols under different chemical environments. Reaction rates can refer to the speed at which sorghum polyphenols undergo dissolution, degradation, and transformation reactions during digestion. Coupling relationships can refer to the interrelationships and mutual constraints between changes in hydrogen ion concentration and the conversion of sorghum polyphenol chemical forms and reaction rates. Continuous evolution can refer to the complete process of gradual changes in gastric pH from the initial gastric phase to the end of the intestinal phase, following the physiological digestive cycle.

[0041] Specifically, in the spatiotemporal evolution simulation of sorghum polyphenol in vitro digestion, the absence of a gastric pH model leads to an inability to accurately simulate the dynamic changes in the chemical environment during digestion. This causes the simulation of polyphenol dissolution, degradation, and form transformation to deviate from reality, ignoring the crucial influence of hydrogen ion concentration on the reaction, resulting in distorted evolutionary data. Consequently, subsequent simulation logs lose their reference value, severely impacting the scientific rigor and accuracy of polyphenol digestion mechanism research. To address this issue: the system begins with the analysis of a "digestive fluid information set," which contains specific parameters of the digestive fluids required for each stage of simulated in vitro digestion. Examples include the hydrochloric acid concentration (e.g., 0.1M), initial pH (e.g., 1.5), and planned addition volumes and rates at different simulation time points (e.g., a single injection of 5 mL at minute 0 after the simulation begins, followed by continuous titration at a rate of 0.1 mL per minute). By analyzing these types, volumes, and time-series data, the system generates a programmed "pH control sequence." This sequence is essentially a time-operation instruction table, precisely specifying when and how to change the hydrogen ion input in the virtual reaction system. Then, based on... In this sequence, the system performs a "simulated digestive fluid titration operation": this is not a real fluid mixing, but rather uses chemical reaction kinetics calculations and the law of conservation of mass to dynamically calculate the instantaneous change in hydrogen ion concentration in the system each time acid (or alkali) is added according to the sequence in a virtual reaction vessel. It also considers the buffering effect of the system's inherent buffering capacity (such as from food components) on pH changes, thereby outputting a comprehensive "gastric chemical environment state" in real time that includes precise information such as the current hydrogen ion concentration and ion strength. On this basis, the system further establishes a quantitative "coupling relationship" between hydrogen ion concentration and "chemical form of sorghum polyphenols" and "reaction rate" through chemical speciation analysis and reaction kinetic modeling. For example, based on a chemical database or preset rules, the system determines that at the calculated current pH value (e.g., pH 3.5), the deprotonation ratio of a specific phenolic hydroxyl group in a certain type of proanthocyanidin molecule increases, thus enhancing its water solubility. At the same time, based on this pH value, the system dynamically adjusts the hydrolysis reaction rate constant of this type of polyphenol by looking up a table or by using a formula. Finally, the system integrates and encapsulates the above-mentioned dynamically updated environmental state and material response relationship to form a "gastric pH model" that can accept time input and return the corresponding gastric pH value and related chemical environmental parameters, thereby achieving a high-fidelity mathematical description of the continuous evolution trajectory of pH during digestion.

[0042] The method provided in this embodiment accurately reproduces the continuous evolution of pH value at each stage of in vitro digestion, providing an environmental support that fits the physiological scenario for simulating the chemical behavior of polyphenols. It clarifies the coupling relationship between hydrogen ion concentration and polyphenol reaction, effectively improving the authenticity and accuracy of evolution data. It provides a reliable tool for in-depth analysis of polyphenol digestion mechanism and optimization of sorghum resource utilization, ensuring the core value of the simulation system.

[0043] In some embodiments, based on the digestion stage information set, the duration, gastric emptying rate, and intestinal transport parameters of each stage of in vitro digestion are analyzed to obtain a chyme transport control sequence for controlling the timing and rate of chyme movement within the simulated digestive tract. Based on the chyme transport control sequence, the time-varying emptying pattern of chyme during the gastric phase of digestion and the transport pattern during the intestinal phase of digestion are analyzed to obtain a spatiotemporal distribution state of chyme describing the changes in the position and volume of chyme within the simulated digestive tract. Based on the spatiotemporal distribution state of chyme, and according to the physical mixing mechanism of chyme, the stirring intensity and transport flow rate of chyme at different digestion stages are analyzed to obtain a gastrointestinal peristalsis model for driving the physical movement of chyme and coupling chemical reactions.

[0044] The stages of in vitro digestion can be simulated as digestive segments of the physiological processes of the human digestive tract, typically including the initial gastric phase, the active gastric phase, and the intestinal phase. Duration refers to the length of time from the start to the end of each stage of in vitro digestion. Gastric emptying rate can be the percentage or absolute amount of chyme from the stomach that enters the intestine per unit time. Intestinal transport parameters can be the rate and rhythm of chyme movement in different segments of the intestine (small intestine, large intestine, etc.). Chyme transport control sequence can be a structured data sequence that controls the timing and rate of chyme movement within the simulated digestive tract. The gastric phase digestion stage simulates the digestion of the human stomach in in vitro digestion; it is a crucial stage for the initial mixing and physical breaking down of chyme, derived from the physiological segmentation of the digestive process, corresponding to the digestive functional regions of the human stomach. The intestinal phase digestion stage simulates the digestion of the human intestine (small intestine, large intestine) in in vitro digestion. Emptying pattern refers to the temporal distribution characteristics of chyme entering the intestine from the stomach. Transport pattern refers to the characteristics of chyme movement within the intestine. The spatiotemporal distribution of chyme can be a dataset describing the location, volume, and distribution range of chyme at different time points within the simulated digestive tract. The physical mixing mechanism can be the principle and law governing the physical processes such as stirring, convection, and diffusion of chyme under peristalsis within the digestive tract. The stirring intensity can be the strength of the stirring effect produced by peristalsis on the chyme. The transport flow rate can be the volume of chyme flowing per unit time within the simulated digestive tract.

[0045] Specifically, in the simulation of the spatiotemporal evolution of sorghum polyphenols in vitro digestion, if a gastrointestinal motility model is not constructed, the chyme will be in a static environment, and the dynamic mixing and transport in real digestion cannot be simulated. This will result in the inability to reflect the spatial differences in the sorghum polyphenol release pathway and reaction microenvironment, the disconnect between chemical and physical processes, and the distortion of evolution data. Consequently, the simulation log will lose its reference value and will not be able to provide reliable support for the study of polyphenol digestion mechanisms and the development of related products. To address the aforementioned issues: First, based on standard in vitro digestion protocols (such as INFUGEST) or user-defined schemes, a digestion phase information set is established, such as a gastric phase lasting 2 hours, an exponential gastric emptying pattern (rate constant k = 0.1 per hour), and an intestinal phase transit lasting 3 hours. Based on these parameters, a time-discrete chyme transport control sequence is generated using mathematical modeling methods (such as piecewise functions or lookup table interpolation). This sequence explicitly specifies the rate and direction at which the chyme bolus should be propelled at each time point in the simulation. Then, using this control sequence as input, the law of conservation of mass is applied, combined with a simplified digestive tract geometry model (simplifying the stomach and intestine into cavities with specific volumes and connectivity), to dynamically calculate the chyme bolus emptying pattern in the gastric phase according to an exponential decay law (e.g., slow initial emptying, accelerated later), and the transit pattern in the intestinal phase with a near-constant forward rate. This allows for real-time tracking and output of the volume distribution and spatial location of chyme in various regions of the simulated digestive tract (such as the gastric body, pylorus, and upper jejunum), i.e., the spatiotemporal distribution state of chyme. Finally, based on this state, a physical abstraction of the physiological mixing mechanism is introduced: at different digestion stages, according to the characteristics of gastric antral grinding and peristaltic waves, corresponding stirring intensity parameters (such as simulating high-intensity periodic shearing during the active phase of the stomach) and transport flow rate parameters (such as simulating the pulsed flow rate caused by the intermittent opening and closing of the pyloric sphincter) are programmed and assigned. Finally, using a surrogate-based modeling method or a reduced-order model of computational fluid dynamics, these quantified physical action (stirring and transport) rules are integrated to construct a gastrointestinal peristalsis model that can drive chyme movement and whose output (such as local shear rate and residence time) can exchange data bidirectionally with the gastric pH model.

[0046] The method provided in this embodiment accurately replicates the dynamic transport and mixing characteristics of chyme, providing a physiologically relevant physical environment for the physical degradation and chemical transformation of polyphenols. This allows the evolutionary data to truly reflect the spatiotemporal distribution and content changes of polyphenols, achieving collaborative simulation of physical and chemical processes. This improves the accuracy and comprehensiveness of the simulation results, providing solid model support for subsequent research and applications.

[0047] In some embodiments, based on the spatiotemporal distribution of chyme, the real-time position and volume changes of chyme within a simulated in vitro digestive tract are analyzed to obtain a first set of state variables reflecting the physical state of the chyme. Simultaneously, based on the gastric chemical environment, the real-time distribution and changes of hydrogen ion concentration in the chyme are analyzed to obtain a second set of state variables reflecting the chemical state of the chyme. The first set of state variables is input into a gastric pH model to dynamically adjust the rate and process of local chemical reactions according to the degree of physical mixing of the chyme, obtaining a chemical environment updated synchronously with the physical process. Simultaneously, the second set of state variables is input into a gastrointestinal motility model to dynamically adjust the viscosity and transport flow rate according to changes in the chemical properties of the chyme, obtaining physical transport information updated synchronously with the chemical process. Based on the chemical environment and combined with the physical transport information, iterative interaction is performed to achieve dynamic bidirectional coupling between the gastric pH model and the gastrointestinal motility model in the kinetic model.

[0048] Chyre state variables can be a set of core parameters characterizing the physical and chemical properties of chyme. The first set of state variables can reflect the physical state of the chyme, including its real-time location, volume, and agitation intensity. The second set of state variables can reflect the chemical state of the chyme, including hydrogen ion concentration distribution, pH gradient, and chemical microenvironment characteristics. The chemical environment can be the dynamic chemical system in which the chyme exists, containing key information such as pH, ion concentration, and reactive sites. Physical transport information can be parameters describing the movement characteristics of chyme within the digestive tract, including transport flow rate, direction of movement, and viscosity. Dynamic bidirectional coupling can be a modeling approach where the gastrointestinal motility model and the gastric pH model achieve synchronous updates of physical and chemical processes through continuous interactive feedback of state variables.

[0049] Specifically, in the in vitro digestion simulation of sorghum polyphenols, if the two models are not coupled through chyme state variables, physical transport and chemical reaction will become disconnected: insufficient chyme mixing (such as in the initial stage of the stomach phase) will lead to uneven chemical microenvironment, and polyphenol reaction will show regional deviation; changes in chemical properties (such as changes in viscosity) will distort the physical transport calculation, ultimately causing the evolution data to deviate from reality, and the simulation log will lose its reference value. To address the aforementioned issues: At each simulation time point (e.g., 30 minutes after the simulation begins), the system first analyzes the spatiotemporal distribution of chyme from the calculation results of the gastrointestinal motility model and extracts key physical parameters, such as the volume of the current chyme bolus in the simulated stomach body (e.g., 15 mL), its location (e.g., the gastric fundus), and the shear strength index generated by peristaltic waves in that region. These parameters are encapsulated and defined as the first set of state variables reflecting the physical state. Simultaneously, the system analyzes the gastric chemical environment state from the calculation results of the gastric pH model, extracting key chemical parameters, such as the real-time hydrogen ion concentration in the current chyme microenvironment (corresponding to a pH of 3.0) and the buffering capacity of that region. These are encapsulated and defined as the second set of state variables reflecting the chemical state. Subsequently, the system performs bidirectional information injection and model recalculation: the first set of state variables (especially the shear strength index) are input into the gastric pH model. The model dynamically adjusts the mass transfer coefficient of the local reaction interface, for example, increasing the diffusion rate of polyphenols from the material matrix to the digestive fluid in high-shear regions, thereby outputting an updated chemical environment that better reflects the actual mixing conditions. Simultaneously, a second set of state variables (especially reaction product information at the current pH) is input into the gastrointestinal motility model, which dynamically adjusts the rheological parameters of the chyme accordingly. For example, when polyphenol polymerization is detected, leading to an increase in viscosity (e.g., the estimated viscosity rises to 1.5 times the baseline value), the gastric emptying flow rate of that portion of the chyme is reduced, thereby outputting updated physical transport information. Finally, the system uses the updated chemical environment and physical transport information from this iteration as the input condition for the next simulation time step (e.g., the 31st minute) to start a new round of coupled calculations. This iterative cycle continuously achieves dynamic, bidirectional, and closed-loop coupling between the gastric pH model and the gastrointestinal motility model on the simulation timeline.

[0050] The method provided in this embodiment enables real-time linkage between physical and chemical processes. The physical state of the chyme dynamically optimizes the chemical reaction conditions, and changes in chemical properties precisely adjust the physical transport parameters. This effectively avoids simulation biases from a single model, improves the realism and accuracy of evolution data, provides reliable data support for subsequent spatiotemporal evolution analysis of polyphenols, and ensures the scientific effectiveness of the simulation system.

[0051] In some embodiments, the initial material information set includes a sorghum material structure information set and a sorghum material polyphenol information set. Based on the kinetic model, the sorghum material structure information set is invoked to analyze the physical fragmentation and structural disintegration process of sorghum material caused by gastrointestinal motility in a simulated in vitro digestion environment, obtaining a physical degradation process describing the gradual release of sorghum polyphenols from the material matrix. Based on the physical degradation process, the sorghum material polyphenol information set is invoked to analyze the chemical form transformation of the released sorghum polyphenols in a dynamic chemical environment and the content changes caused by the flow of digestive fluid, obtaining a chemical transformation process describing the evolution of the chemical state of sorghum polyphenols. Based on the physical degradation process, combined with the chemical transformation process, the mutual synergistic evolution of the physical degradation and chemical transformation of sorghum polyphenols on the simulated time axis is analyzed, obtaining evolutionary data that simultaneously includes polyphenol content, chemical form, and spatial distribution information within the simulated in vitro digestive tract.

[0052] The sorghum material structure information set can be a core component of the initial material information set, used to describe the physical structural characteristics of sorghum materials. The sorghum material polyphenol information set can be a key component of the initial material information set, used to clarify the fundamental properties of polyphenols in sorghum. The physical degradation process can be the process by which the sorghum material undergoes structural breakdown and polyphenol release due to physical processes during digestion. The chemical transformation process can be the process by which released sorghum polyphenols undergo morphological changes and content fluctuations in a dynamic chemical environment. Evolutionary data can be a dataset that comprehensively reflects the core changes in sorghum polyphenols during digestion.

[0053] Specifically, in the simulation of the spatiotemporal evolution of sorghum polyphenols during in vitro digestion, the absence of this step will prevent the establishment of a correlation between material properties and the digestion environment, and will hinder the capture of the synergistic relationship between the physical release and chemical transformation of polyphenols. This will lead to distorted evolution data, failing to reflect the true changes in polyphenol content, form, and spatial distribution, rendering subsequent simulation logs unreliable, and consequently affecting the accuracy of polyphenol bioavailability assessments in food nutrition research, thus impeding the development of functional foods. To address these issues, an initial material information set, including both sorghum material structure and polyphenol information, will be input into the kinetic model. First, the system calls upon the sorghum material structure information set (such as grain hardness and cell wall thickness), and based on the digesta transport control sequence generated by the gastrointestinal motility model in the kinetic model, analyzes the differentiated mechanical actions experienced by the material in each stage of simulated digestion (such as the initial stage of the gastric phase and the active stage of the gastric phase). Through the construction of a "staged stress model," it specifically simulates the gradual disintegration process of the sorghum material structure over time. For example, it simulates how, under the strong shear force in the active stage of the gastric phase, the material progresses from the formation of microcracks to cell separation, gradually exposing the bound polyphenols and undergoing physical degradation. Simultaneously, the system calls upon the sorghum material polyphenol information set (such as the initial content and form of proanthocyanidins), combined with the dynamic chemical environment provided by the gastric pH model (e.g., simulating the continuous change in pH from 5.0 to 2.0 after the addition of gastric juice), and constructs a "chemical reaction network." The study analyzes the chemical fate of released polyphenols under dynamic pH and digestive fluid composition. For example, it simulates the protonation and possible hydrolysis of proanthocyanidins in an acidic environment, tracks the conversion rate and pathway to different oligomeric forms, and obtains the chemical conversion process. Finally, by identifying the key "spatiotemporal event point set" in the physical structure disintegration process (such as when a part of the material in the gastric antrum is completely broken down at the 30th minute of the simulation), it analyzes how the newly released polyphenols immediately come into contact with the local chemical microenvironment (such as the pH value of 2.5) at these specific spatiotemporal points and trigger instantaneous chemical transformation. Furthermore, it tracks how these chemical products undergo spatial migration and subsequent cascade reactions with the physical transport of chyme (such as moving towards the pylorus), thereby achieving a synergistic evolution analysis of physical degradation and chemical conversion in time and space dimensions. Finally, it outputs evolutionary data integrating multidimensional information such as time, spatial coordinates, polyphenol content (such as the concentration of epicatechin in a certain area is 0.15 mg / L), and speciation.

[0054] The method provided in this embodiment accurately acquires core data on polyphenol evolution. This provides comprehensive and realistic underlying support for the simulation log, ensuring the accurate reproduction of polyphenol digestion patterns. It offers reliable evidence for researchers to analyze the digestion and absorption mechanisms of sorghum polyphenols and assess the nutritional efficacy of sorghum, thus helping to optimize processing techniques and improve polyphenol bioavailability.

[0055] In some embodiments, based on the digestion stage information set and combined with the chyme transport control sequence, the differentiated physical intensity and duration of action experienced by sorghum material in the initial stage of the gastric phase, the active stage of the gastric phase, and the intestinal phase are analyzed to obtain a staged stress pattern of material structure evolution over time. Based on the staged stress pattern, the sorghum material structure information set is invoked to analyze the gradual process of crack propagation, cell separation, and matrix loosening caused by stress in each stage of sorghum material structure, resulting in a staged sequence of material structure state changes. Based on the material structure state change sequence and combined with the sorghum material polyphenol information set, the spatial release pathway of sorghum polyphenols, originally bound in the cell wall and matrix, being exposed and entering the digestive juice due to the weakening of physical barriers is analyzed at each stage of structural disintegration, resulting in a physical degradation process that is synchronized with the time axis and matches the degree of material structure disintegration.

[0056] The initial gastric phase can be considered the initial adaptation phase of the material entering the stomach. The active gastric phase can be considered the phase with the highest intensity of gastrointestinal motility. The intestinal phase can be considered the digestion phase after the material enters the intestines. The intensity of physical action can be considered the squeezing and stirring force exerted by gastrointestinal motility on the sorghum material. The duration of action can be considered the residence time of the material in each digestion phase. The staged stress pattern can be considered the differentiated stress patterns experienced by the material at different stages based on the intensity and duration of physical action in each digestion phase. Crack propagation can be considered the extension of cracks on the surface or inside the material. Cell separation can be considered the breakage of intercellular connections in the material. Matrix loosening can be considered the loosening of the internal matrix structure of the material. The sequence of material structural state changes can be data on the structural state changes of the material caused by stress in each digestion phase, recorded in chronological order. The physical barrier can be considered the binding effect of the cell walls, intercellular matrix, and other structures of the sorghum material on polyphenols, the strength of which weakens as the material structure disintegrates. The spatial release path can be considered the specific spatial movement trajectory of polyphenols from a bound state to exposure and entry into the digestive fluid, corresponding one-to-one with the stages of material structure disintegration.

[0057] Specifically, in the in vitro digestion simulation of sorghum polyphenols, the lack of a chemical transformation process model makes it impossible to capture the reaction between polyphenols and the dynamic digestion environment. This leads to the simulation ignoring key changes such as protonation and hydrolysis, resulting in distorted polyphenol morphology and content data. It fails to reflect the influence of differences in the chemical microenvironment during actual digestion, consequently causing inaccuracies in subsequent co-evolution analysis and simulation log output, misleading applications such as food nutrition research and development. To address these issues, the following approach is employed: First, the "digestion stage information set" (e.g., setting the initial gastric phase to last 0.5 hours and the active phase to last 2 hours) and the "chyme transport control sequence" (e.g., defining the gastric emptying rate as 10% of the contents emptied per hour for the first half) are used. Then, a kinetic modeling method is employed to analyze and derive the "staged stress pattern" of the shear and extrusion forces acting on the material at each stage over time. Subsequently, based on this model and by invoking the "sorghum material structure information set" (such as inputting parameters like initial material hardness of 50N, seed coat thickness of 50μm, and cell wall cellulose content), physical mechanics and microstructure simulation techniques are used to dynamically simulate the continuous "material structure state change sequence" under specific stress (such as enduring periodic pressure generated by simulated gastric peristalsis during the active gastric phase). This simulation ranges from macroscopic crack initiation (such as the appearance of cracks approximately 100μm in length) to microscopic cell wall rupture, and finally to a loose matrix network. Finally, this is combined with the "sorghum material polyphenol information set" (such as specifying an initial total phenol content of 50mg / L). g, of which 60% is bound to the seed coat cell wall), using spatial mapping and path tracing algorithms, the specific "spatial release path" and release amount (e.g., instantaneous release of 0.5 mg of polyphenols) of each structural event in the above sequence (e.g., the cell wall rupture degree of a specific region reaches 70% 1.2 hours after the start of the simulation) are accurately correlated and calculated with the specific "spatial release path" and release amount (e.g., instantaneous release of 0.5 mg of polyphenols) of the polyphenols bound at that location being exposed and dissolved into the surrounding digestive fluid microvolume (e.g., released into the surrounding 0.1 mL of simulated gastric fluid). In this way, a "physical degradation process" that is strictly synchronized with the simulation time axis and whose release rate is directly driven by the structural disintegration state is integrated and constructed.

[0058] The method provided in this embodiment accurately recreates the chemical evolution of sorghum polyphenols during digestion, clarifies the form transformation and reaction pathways under different pH and microenvironments, provides precise chemical data support for physical-chemical co-evolution analysis, makes the evolution data more consistent with the actual digestion mechanism, improves the scientificity and reliability of the simulation system, and provides accurate reference for sorghum product processing optimization and polyphenol bioavailability assessment.

[0059] In some embodiments, based on the material structure state change sequence, the protonation, deprotonation, and molecular conformational changes of sorghum material caused by local hydrogen ion concentration differences are analyzed the instantaneously upon entering the simulated in vitro digestion chemical environment, obtaining initial chemical morphology transition information. Based on the initial chemical morphology transition information, combined with the continuous evolution process, the kinetic processes of hydrolysis, oxidation, or association reactions of different chemical forms of sorghum polyphenols under dynamic pH conditions are analyzed, obtaining the chemical reaction network of interconversion between sorghum polyphenol forms. Based on the chemical reaction network, combined with the digestion fluid information set, the reaction rate changes and spatial differences in consumption and generation of different forms of sorghum polyphenols during the transport of digesta due to spatial position movement leading to exposure to different chemical reaction microenvironments are analyzed, obtaining the chemical transformation process.

[0060] Initial chemical transition information can be related to protonation, deprotonation, and molecular conformational changes triggered by local hydrogen ion concentration differences the instant sorghum material enters the simulated in vitro digestion chemical environment. The chemical reaction network can be a system of interconversion relationships among different chemical forms of sorghum polyphenols under dynamic pH conditions, involving hydrolysis, oxidation, or association reactions.

[0061] Specifically, in the spatiotemporal evolution simulation of sorghum polyphenols in vitro digestion, if the analysis of the chemical transformation process is lacking, key information such as the changes in the chemical form of released polyphenols and the increase or decrease of active ingredients will be missing. This will result in the evolution data containing only the physical release amount, which cannot reflect the actual state of the effective components. This will cause the simulation results to be disconnected from the real digestion mechanism, thereby misleading subsequent applications such as nutritional value assessment and food processing technology optimization, and causing decision-making bias. To address the aforementioned issues, the system begins by analyzing the sequence of material structural state changes output from the physical degradation process to capture the initial spatiotemporal events that trigger chemical reactions. For example, if the sequence indicates that the sorghum cell walls in the gastric antrum rupture at the 20th minute of simulated digestion, the system immediately calls the gastric pH model to query the real-time hydrogen ion concentration at that spatial location at that moment (e.g., pH 3.5). Based on the chemical property library of polyphenol molecules, the system calculates the initial chemical morphological transitions of newly exposed polyphenols in this specific microenvironment. For instance, it determines that anthocyanin molecules mainly exist in the form of red quinone bases. Subsequently, starting from these initial forms, the system combines the continuous evolution process provided by the gastric pH model (i.e., the dynamic curve of pH throughout the digestion period, such as gradually decreasing from pH 5.0 to 2.0) to drive a pre-defined rule base constructed based on reaction kinetic principles (e.g., using the Arrhenius equation to describe the temperature effect and the law of mass action to describe the concentration effect). This rule base includes various reaction pathways and their kinetic parameters, such as hydrolysis (e.g., the breaking of ester bonds under acidic conditions) and oxidation (e.g., the polymerization of catechins at low pH), thereby dynamically simulating a chemical reaction network in which different forms of polyphenols interconvert with pH over time. Finally, this network is combined with transport parameters defined in the digestive fluid information set (e.g., the gastric emptying half-life is 90 minutes). By spatially discretizing the simulated digestive tract into multiple continuous compartments (e.g., units representing the stomach body, pylorus, and duodenum), and calculating the spatial differences in reaction rates caused by the unique microenvironment of each compartment (e.g., the pH of the duodenal compartment rises to 6.5 and contains bile salts) when chyme carrying polyphenols moves between different compartments (e.g., acid hydrolysis is dominant in the gastric compartment, while enzymatic hydrolysis may occur in the intestinal compartment), the system is finally integrated and output as a chemical transformation process with high spatiotemporal resolution, quantitatively describing the polyphenol spectra and concentrations of sorghum polyphenols at each time point and spatial location.

[0062] The method provided in this embodiment accurately captures the morphological transitions, reaction pathways, and spatial differences of polyphenols in a dynamic digestion environment, supplementing the core data at the chemical level and making the evolution data more complete. The results provide reliable support for polyphenol bioactivity research and the exploration of digestion and absorption mechanisms, help optimize food processing technology to retain more effective components, and enhance the scientific and practical value of the simulation system.

[0063] In some embodiments, based on the material structure state change sequence, the different time nodes and spatial regions of sorghum material structure disintegration in each digestion stage are analyzed to obtain a spatiotemporal event point set. Based on the spatiotemporal event point set, combined with the chemical reaction network, the instantaneous chemical form transformation and reaction initiation triggered when newly released sorghum polyphenols come into contact with the local chemical environment at each spatiotemporal event point of physical release of sorghum polyphenols are analyzed to obtain a chemical trigger sequence. Based on the chemical trigger sequence, combined with the spatiotemporal distribution state of digesta, the subsequent reaction cascades that occur when chemically transformed sorghum polyphenols move further, diffuse, and come into contact with new chemical microenvironments in the simulated in vitro digestive tract under the action of digesta transport flow are analyzed to obtain the spatial migration evolution path of chemical transformation products with physical flow. Based on the spatial migration evolution path, combined with the state of the gastric chemical environment, the cumulative chemical form distribution and content changes of sorghum polyphenols at different time and spatial locations in the in vitro digestion process are jointly shaped by the physical release process and the chemical evolution process to obtain a mutually synergistic evolution.

[0064] Spatiotemporal event sets can be specific simulated time points marked by significant changes in material structure (such as the first appearance of macroscopic cracks or the beginning of cell layer separation) and their corresponding regions within the simulated digestive tract (such as the gastric antrum). Chemical trigger sequences can be a list, arranged chronologically, of events at each spatiotemporal event point where a new batch of polyphenols is physically released from the material matrix and immediately interacts with the digestive fluid's chemical environment (such as a specific hydrogen ion concentration), triggering a series of specific chemical reactions (such as deprotonation at a specific pH). This is obtained by matching the spatiotemporal event set with a chemical reaction network. Spatial migration evolution paths can be the trajectories of chemically transformed polyphenol molecules or complexes moving within the simulated digestive tract under the physical transport and mixing of chyme caused by gastrointestinal motility, and the routes along these trajectories that may undergo further chemical changes due to environmental changes (such as moving from the low pH environment of the stomach to the near-neutral pH environment of the intestine). The synergistic evolution can refer to the fact that the changes in the content, chemical form and spatial distribution of sorghum polyphenols on the simulated time axis are not driven independently by physical or chemical processes, but are the result of the close interweaving, mutual influence and joint action of the two.

[0065] Specifically, in the in vitro digestion simulation of sorghum polyphenols, if the synergistic evolution of physical degradation and chemical transformation is not analyzed, the simulation will only obtain fragmented data and will not be able to reconstruct the complete trajectory of sorghum polyphenol release-transformation-migration. This will distort the evolution data, which will not only fail to accurately reflect the real state of polyphenols in different times and spaces, but will also mislead subsequent research on the bioavailability and digestion mechanism of polyphenols, leading to deviations in application directions such as food processing optimization and functional food research and development. To address the aforementioned issues: First, a discrete-time step scanning and state mutation detection algorithm is employed to perform real-time analysis of the "material structure state change sequence" obtained from upstream calculations. When the system detects an event indicating significant structural disintegration (e.g., at a certain moment during the active gastric phase of the simulation, the seed coat cell layer of sorghum grains begins to separate over a large area due to continuous mechanical shearing), it immediately records the simulation timestamp of this event and its specific spatial coordinates in the three-dimensional simulated digestive tract grid (e.g., the central region of the stomach), thereby generating a dynamic "spatiotemporal event point set." Subsequently, the system initiates event-driven real-time querying and reaction kinetic calculations. For each new event in this point set, the real-time "intragastric chemical environment state" of that point is indexed based on its spatial coordinates (e.g., the pH value of this region at this moment is within the typical acidic range of simulated gastric juice). Using this environmental parameter as input, the system matches and calculates the most likely primary chemical transformation of newly released polyphenol molecules in a pre-constructed "chemical reaction network" database (e.g., under these acidic conditions, a certain type of proanthocyanidin rapidly hydrolyzes and breaks down into oligomers), thus generating... The system uses chemical trigger sequences ordered by event occurrence time. Then, it introduces a transport simulation module based on Lagrange particle tracking. Each reaction product generated in the chemical trigger sequence (such as the oligomers produced by hydrolysis) is initialized as a batch of virtual particles. Based on the flow field defined by the "spatiotemporal distribution state of chyme" (e.g., the pushing flow rate generated by peristalsis in the gastric antrum), the system simulates the convection and turbulent diffusion of these particles along with the chyme clumps, accurately depicting their "spatial migration and evolution path." During this migration, the system continuously performs multiphysics coupling calculations. Whenever the particle swarm enters a new chemical microenvironment partition (e.g., migrating from the stomach to the duodenum, where the pH jumps), it triggers the chemical reaction network again to perform secondary transformation calculations (e.g., oxidation reactions occur in a near-neutral environment), updating the chemical properties of the particle swarm. Finally, through big data aggregation and spatiotemporal statistical analysis of the historical paths and state changes of all particles throughout the entire spatiotemporal domain, the system can quantitatively output a panoramic view of how the polyphenol population is shaped by physical release events and chemical reactions along the way in terms of content, form, and spatial distribution.

[0066] The method provided in this embodiment accurately captures the synergistic pattern of sorghum polyphenol release and transformation, allowing the evolutionary data to fully cover content, form, and spatial distribution information. This not only improves the accuracy and reference value of the simulation log, but also provides a scientific basis for analyzing the polyphenol digestion and absorption mechanism, helping to efficiently optimize food processing technology and accurately develop functional foods.

[0067] In some embodiments, based on evolutionary data and spatiotemporal event point sets, the chemical forms and contents of sorghum polyphenols at different digestion time points and different spatial locations within the simulated in vitro digestion tube are analyzed. Evolutionary nodes triggered by physical structure disintegration events to release sorghum polyphenols and by chemical environment contact events to trigger morphological changes in sorghum polyphenols are extracted, resulting in structured spatiotemporal tags used to label log content. Based on these structured spatiotemporal tags and spatial migration evolution paths, the spatial source, chemical transformation type, and product destination of each evolution node are analyzed to obtain log entries. Based on these log entries and their mutual co-evolution, the log entries are organized according to the simulated time sequence and associated with the corresponding digestion stages and spatial regions to generate a spatiotemporal evolution simulation log recorded along a time axis and indexed by spatial location and sorghum polyphenol type.

[0068] Evolution nodes can be the key temporal and spatial intersections where polyphenols are released or undergo morphological transformations during digestion, serving as the core unit of log recording. Structured spatiotemporal tags are standardized tags used to label log content, including time tags, spatial tags, and event type tags, generated based on evolution nodes. The spatial source of polyphenols can be the original location of polyphenols within an evolution node (e.g., within the cell wall of sorghum seed coat cells), determined by tracing the physical degradation process. The product destination can be the migration direction or final location of polyphenol products after chemical transformation. Log entries can be structured data units recording complete information about a single evolution node. The simulated temporal order can be the logical order in which log entries are sorted according to the digestion timeline set in the simulation. Spatial regions can be specific segmented regions within the simulated in vitro digestive tube. Index queries can be the retrieval function supported by the log, allowing for rapid location of target information by spatial location (e.g., the middle or later section of the simulated digestive tube) or type of sorghum polyphenols (e.g., flavonols, phenolic acids).

[0069] Specifically, in the in vitro digestion simulation of sorghum polyphenols, the lack of a spatiotemporal evolution simulation log generation step leads to fragmented and disordered key data such as the time nodes, spatial distribution, and morphological transformations of polyphenol digestion. This makes it impossible to trace the synergistic relationship between physical degradation and chemical transformation, hindering accurate analysis of the polyphenol digestion mechanism and resulting in a lack of reliable data support for subsequent process optimization and functional food development. To address these issues, the system first utilizes event detection and pattern recognition technology, combined with a pre-set "spatiotemporal event point set" (e.g., identifying a concentrated material structure disintegration occurring in the central region of the simulated stomach 30 minutes after the start of the gastric phase), to automatically scan and extract two types of key evolution nodes: physical release nodes (such as the aforementioned structural disintegration event triggering the exposure of bound polyphenols) and chemical transformation nodes (such as the exposed polyphenols triggering a hydrolysis reaction when flowing to the antrum due to a local pH drop to 2.5). For each node, the system generates a "structured spatiotemporal tag," such as "T=30min, Loc=(stomach body, central region), Polyphe..." The system uses "nol=proanthocyanidin B2" to uniquely identify the event. Subsequently, it calls the "spatial migration evolution path" data describing the material transport path to perform in-depth source tracing and attribution analysis on each tagged event. For example, for the tag "T=45min, Loc=(pylorus), Polyphenol=catechin dimer", the system will analyze and record its source as "generated by hydrolysis of proanthocyanidin B2 released in (gastric body, middle region) at T=30min", the chemical transformation type is "acidic hydrolysis", and the product destination is "entering the simulated duodenum with chyme emptying". Each such complete record containing "spatiotemporal tag-source-transformation-destination" constitutes a "log entry". Finally, the system uses time-series fusion and data arrangement methods to strictly sort all log entries according to their time tags and associate them with macroscopic digestion stages (such as "gastric active period") and anatomical regions (such as "gastric body"), automatically integrating them to generate a coherent "spatiotemporal evolution simulation log" that supports rapid retrieval by time, spatial coordinates, or polyphenol type.

[0070] The method provided in this embodiment enables full-chain traceability from release to transformation. Its structured tagging and indexing functions significantly reduce the difficulty of data retrieval, provide accurate data support for polyphenol digestion mechanism research and processing technology optimization, and standardize data output paradigms, facilitating cross-domain collaboration and significantly improving research and application transformation efficiency.

[0071] The system in this embodiment can be used to execute the methods of any of the above embodiments, and its implementation principle and technical effect are similar, so they will not be described again here.

Claims

1. A kinetic model-based simulation system for the spatiotemporal evolution of sorghum polyphenols during in vitro digestion, characterized in that, include: A set of in vitro digestive environment parameters is obtained, and a kinetic model of in vitro digestion is constructed based on the set of in vitro digestive environment parameters. The kinetic model includes a gastric pH value model that changes over time and a gastrointestinal peristalsis model that simulates the mixing and transport of chyme. The initial material information set of the target sorghum material is obtained, and the initial material information set is input into the dynamic model. The initial material information set is set as the initial state of the simulation. The spatiotemporal evolution simulation of the form, content and spatial distribution of polyphenols in the sorghum material during gastric digestion is carried out with time as the horizontal axis to obtain evolution data. Based on the evolution data, a spatiotemporal evolution simulation log characterizing the in vitro digestion process of sorghum polyphenols is generated and output.

2. The system according to claim 1, characterized in that, The construction of a kinetic model for in vitro digestion based on the in vitro digestion environment parameter set includes: The in vitro digestive environment parameter set includes a digestion stage information set and a digestive fluid information set; The digestive fluid information set is invoked to construct the gastric pH model describing the dissolution, release, and degradation process of sorghum polyphenols in a dynamic digestive chemical environment; Simultaneously, the digestion stage information set is invoked to construct the gastrointestinal motility model describing the residence and transport process of chyme during in vitro digestion; Based on the gastrointestinal motility model and combined with the gastric pH model, the kinetic model is constructed by coupling chyme state variables.

3. The system according to claim 2, characterized in that, The process of constructing the gastric pH model includes: Based on the digestive fluid information set, the type, volume and addition sequence of digestive fluid during simulated in vitro digestion were analyzed to obtain a pH regulation sequence for controlling changes in the gastric chemical environment. Based on the pH regulation sequence, the real-time changes in hydrogen ion concentration during the titration process are analyzed by simulating digestive fluid titration, thereby obtaining the state of the gastric chemical environment. Based on the gastric chemical environment, the coupling relationship between hydrogen ion concentration and the chemical form and reaction rate of sorghum polyphenols was analyzed to obtain a time-varying gastric pH model, which is used to describe the continuous evolution of pH during digestion.

4. The system according to claim 3, characterized in that, The process of constructing the gastrointestinal motility model includes: Based on the digestion stage information set, the duration of each stage of in vitro digestion, gastric emptying rate and intestinal transport parameters are analyzed to obtain a chyme transport control sequence for controlling the timing and rate of chyme movement in the simulated digestive tract. Based on the chyme transport control sequence, the emptying pattern of chyme during the gastric phase of digestion and the transport pattern during the intestinal phase of digestion are analyzed to obtain the spatiotemporal distribution of chyme that describes the changes in the position and volume of chyme in the simulated digestive tract. Based on the spatiotemporal distribution of the chyme, and according to the physical mixing mechanism of the chyme, the stirring intensity and transport flow rate of the chyme at different digestion stages are analyzed to obtain the gastrointestinal motility model used to drive the physical movement of the chyme and couple chemical reactions.

5. The system according to claim 4, characterized in that, The specific implementation of coupling based on the gastrointestinal motility model and the gastric pH model through chyme state variables includes: Based on the spatiotemporal distribution of the chyme, the real-time position and volume changes of the chyme in the simulated in vitro digestive tract are analyzed to obtain the first set of state variables reflecting the physical state of the chyme. Simultaneously, based on the gastric chemical environment, the real-time distribution and changes of hydrogen ion concentration in the chyme were analyzed to obtain a second set of state variables reflecting the chemical state of the chyme. The first set of state variables is input into the gastric pH model to dynamically adjust the rate and process of local chemical reactions according to the degree of physical mixing of chyme, so as to obtain a chemical environment that is updated synchronously with the physical process. Simultaneously, the second set of state variables is input into the gastrointestinal motility model to dynamically adjust the viscosity and transport flow rate according to the changes in the chemical properties of the chyme, thereby obtaining physical transport information that is updated synchronously with the chemical process; Based on the chemical environment and combined with the physical transport information, iterative interaction is performed to achieve dynamic bidirectional coupling between the gastric pH model and the gastrointestinal motility model in the kinetic model.

6. The system according to claim 5, characterized in that, The initial material information set is input into the dynamic model, which sets the initial material information set as the initial state of the simulation. The model then uses time as the horizontal axis to simulate the spatiotemporal evolution of the form, content, and spatial distribution of polyphenols in sorghum material during gastric digestion, obtaining evolution data, including: The initial material information set includes a sorghum material structure information set and a sorghum material polyphenol information set; Based on the aforementioned kinetic model, the sorghum material structure information set is invoked to analyze the physical breakage and structural disintegration process of sorghum material caused by gastrointestinal peristalsis in a simulated in vitro digestion environment, thereby obtaining a physical degradation process that describes the gradual release of sorghum polyphenols from the material matrix. Based on the physical degradation process, the polyphenol information set of the sorghum material is called to analyze the chemical form transformation of the released sorghum polyphenols in the dynamic chemical environment and the content changes caused by the flow of digestion liquid, so as to obtain the chemical transformation process used to describe the chemical state evolution of the sorghum polyphenols. Based on the physical degradation process and combined with the chemical transformation process, the synergistic evolution of the physical degradation and chemical transformation of sorghum polyphenols on the simulated time axis is analyzed to obtain the evolution data that simultaneously includes information on polyphenol content, chemical form, and spatial distribution in the simulated in vitro digestive tract.

7. The system according to claim 6, characterized in that, The construction process of the physical degradation process includes: Based on the digestion stage information set and the digesta transport control sequence, the intensity and duration of the different physical effects experienced by sorghum material in the initial stage of the gastric phase, the active stage of the gastric phase, and the intestinal phase are analyzed to obtain the staged force pattern of material structure evolution over time. Based on the staged stress pattern, the sorghum material structure information set is called to analyze the gradual process of crack propagation, cell separation and matrix loosening caused by stress in each stage of the sorghum material structure, and obtain the staged material structure state change sequence. Based on the material structure state change sequence and the sorghum material polyphenol information set, the spatial release pathway of the sorghum polyphenols, which were originally bound in the cell wall and matrix, is analyzed in each stage of structural disintegration. This allows the sorghum polyphenols to be exposed and enter the digestive fluid due to the weakening of physical barriers, thus obtaining the physical degradation process that is synchronized with the time axis and matches the degree of material structural disintegration.

8. The system according to claim 7, characterized in that, The construction process of the chemical transformation process includes: Based on the material structure state change sequence, the protonation, deprotonation and molecular conformational changes caused by the local hydrogen ion concentration difference when sorghum material enters the simulated in vitro digestion chemical environment were analyzed to obtain the initial chemical morphological transition information. Based on the initial chemical morphology transition information and the continuous evolution process, the kinetic process of hydrolysis, oxidation or association reactions of sorghum polyphenols in different chemical forms under dynamic pH conditions is analyzed to obtain the chemical reaction network of interconversion between the forms of sorghum polyphenols. Based on the chemical reaction network and the digestive fluid information set, the chemical transformation process is obtained by analyzing the changes in reaction rate and spatial differences in consumption and generation of sorghum polyphenols in different forms during the transport of chyme due to spatial movement and exposure to different chemical reaction microenvironments.

9. The system according to claim 8, characterized in that, The specific implementation of the analysis of the synergistic evolution of the physical degradation and chemical transformation of sorghum polyphenols over a simulated time axis includes: Based on the material structure state change sequence, the different time nodes and spatial regions of sorghum material structure disintegration in each digestion stage are analyzed to obtain a set of spatiotemporal event points. Based on the spatiotemporal event point set and combined with the chemical reaction network, the instantaneous chemical form transformation and reaction initiation triggered when the newly released sorghum polyphenols come into contact with the local chemical environment at each spatiotemporal event point of the physical release of sorghum polyphenols are analyzed, and the chemical triggering sequence is obtained. Based on the chemical triggering sequence and the spatiotemporal distribution of the digesta, the subsequent reaction cascades of the chemically transformed sorghum polyphenols under the action of the digesta transport flow are analyzed as they move, diffuse, and come into contact with the new chemical microenvironment in the simulated in vitro digestive tract. The spatial migration and evolution path of the chemical transformation products with physical flow is obtained. Based on the aforementioned spatial migration and evolution path, and combined with the gastric chemical environment state, the cumulative chemical form distribution and content changes of sorghum polyphenols at different times and spatial locations during in vitro digestion are analyzed, and the mutual synergistic evolution is obtained.

10. The system according to claim 9, characterized in that, The process of generating and outputting a spatiotemporal evolution simulation log characterizing the in vitro digestion process of sorghum polyphenols based on the evolution data includes: Based on the evolutionary data and the spatiotemporal event point set, the chemical morphology and content information of sorghum polyphenols at different digestion time points and different spatial locations in simulated in vitro digestion tubes are analyzed. Evolution nodes that trigger the release of sorghum polyphenols by physical structure disintegration events and the morphological transformation of sorghum polyphenols by chemical environment contact events are extracted to obtain structured spatiotemporal tags for marking log content. Based on the structured spatiotemporal tags and combined with the spatial migration and evolution path, the spatial source, chemical transformation type and product destination of each evolution node are analyzed to obtain log entries. Based on the log entries and the mutual synergistic evolution, the logs are organized in the simulated time sequence and associated with the corresponding digestion stages and spatial regions to generate the spatiotemporal evolution simulation log, which is recorded on a time axis and can be indexed and queried by spatial location and sorghum polyphenol type.

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