68results about "Chemoinformatics" patented technology

The present invention relates to an apparatus (10) for classifying a plurality of molecular structures (20) into a plurality of equivalent sets (30), comprising: an interface (60) for receiving input data (70) relating to the molecular structures (20) to be classified and at least one tolerance parameter for setting a tolerance, a processing unit (80) for generating a plurality of graphs (100) from the plurality of molecular structures (20), comparing (120) each individual graph from the plurality of graphs (100) to all other individual graphs, determining whether the graphs are equivalent or non-equivalent within the tolerance based on the tolerance parameter, and classifying the graphs (100) into the plurality of equivalent sets (30), wherein each individual equivalent set of the plurality of equivalent sets (30) is non-equivalent to all other equivalent sets (30). The present invention further relates to a method for classifying a plurality of molecular structures (20) into a plurality of equivalent sets (30), a computer program, a data carrier signal and a computer-readable medium.

The present invention relates to a sunscreen composition comprising renewable UV filters, having a maximum mass balanced renewable or renewable carbon content and, at the same time, satisfying the desired properties in terms of high sun protection factor, UVA protection factor, appealing skin feel, and minimal impact on the environment.

To provide a method enabling creation of a polymer material model having a crosslinked structure close to reality.SOLUTION: A method for creating a polymer material model is provided. The creation method includes: a first step S1 of inputting, to a computer, a pre-crosslinking coarse grained molecular model in which a structural unit of a molecular chain before crosslinking is substituted with coarse grained particles; a second step S2 of analyzing the molecular chain after crosslinking; a third step S3 of inputting, to the computer, a chemical structure of the structural unit after crosslinking on the basis of a result of the analysis; a fourth step S4 of inputting, to the computer, a post-crosslinking structural unit model in which the chemical structure of the structural unit after crosslinking is modeled as an entire atomic model or a united atom model; a fifth step S5 of the computer calculating structural relaxation based on a molecular dynamics method for the pre-crosslinking coarse grained molecular model; and a sixth step S6 of the computer allocating a post-crosslinking structural unit model to the coarse grained particles of the pre-crosslinking coarse grained molecular model after the structural relaxation, to create a post-crosslinking molecular model in which the molecular chain after crosslinking is modeled as the entire atomic model or the united atom model.SELECTED DRAWING: Figure 3

The application provides an AlN / HfO2 interface structure design method and device, comprising: establishing a first interface model of AlN / HfO2; optimizing the interface structure of the first interface model to obtain a preset number of second interface models; wherein the oxygen content in the interface structure corresponding to each second interface model is different; optimizing the interface structure corresponding to each second interface model to obtain an energy value corresponding to each second interface model; calculating the electron capture energy and the hole capture energy corresponding to each second interface model; and determining the interface structure corresponding to a third interface model with high electron capture energy according to the electron capture energy and the hole capture energy. The application determines the interface structure corresponding to the third interface model with high electron capture energy by calculating the electron capture energy and the hole capture energy of the second interface model with different oxygen contents, solves the problem that the interface structure with high electron capture capacity cannot be quickly screened, and causes experimental data to be difficult to analyze and a large amount of time to be wasted.

A chemical system is simulated using a hybrid quantum-classical computing system. The hybrid quantum-classical computing system comprises a classical computing component coupled to a quantum computing component. The hybrid quantum-classical computing system is configured to determine characterization parameters that describe the chemical system, where the characterization parameters are at least partially based on the chemical structure of the chemical system, generate an operator representation of the chemical system, including a single-electron excitation operator and a two-electron excitation operator, and reconfigure the order of appearance of the single-electron excitation operator and the two-electron excitation operator in the operator representation according to the characterization parameters. The simulation is executable using a smaller number of two-qubit quantum gates used in at least one quantum circuit executable on the quantum computing component used to perform the simulation.

The disclosure relates to the field of sustainable industrialization, in particular the monitoring of environmental impact in the production process of mixtures and products produced by using such mixtures. The disclosure relates to methods, apparatuses, and computer elements for determining input environmental property data of input materials used to produce mixtures and to generate environmental property data associated with the produced mixtures based on the determined input environmental property data.

The present application relates to the technical field of microanalysis, and particularly relates to a microanalysis similarity pixel-level quantitative characterization method based on intersection over union, which comprises the following steps: obtaining an element distribution map and extracting an effective area, establishing a mapping relationship between color and numerical value through a color scale, extracting element intensity values pixel by pixel, and generating a normalized spatial distribution matrix; generating a binary mask corresponding to each element according to a preset calculation mode, wherein the first mode performs binaryzation processing on the intensity matrix based on a threshold value, and the second mode obtains a binary mask through manual labeling; calculating the intersection over union between binary masks of any two elements to represent the similarity of the spatial distribution thereof; and outputting a similarity matrix and a visualization result. The present application realizes objective and reproducible pixel-level quantitative evaluation of the similarity of the spatial distribution of elements in microanalysis, and is suitable for various scenes such as batch comparison and small sample fine analysis.

The invention discloses a health assessment method system based on toxicity heterogeneity of fine particulate matters in different microenvironments, and belongs to the technical field of environmental health and exposure science. The method comprises the following steps: defining and dividing a plurality of microenvironment types with different potential toxicity characteristics according to a social occupational structure and a typical activity mode; acquiring time-activity mode data of the target crowd in various microenvironments; collecting fine particulate matter samples in the microenvironments, and calculating the comprehensive toxicity intensity of each microenvironment; carrying out weighted average calculation on the comprehensive toxicity intensity and the staying duration of the target population to obtain toxicity daily average exposure intensity; and comparing and analyzing the daily average toxicity exposure intensity, and identifying high-risk crowds and corresponding key exposure microenvironments thereof. According to the method, refined health risk assessment based on toxicity heterogeneity is realized, and the transformation of a pollution control strategy from mass concentration orientation to health risk orientation is promoted.

A system for providing structural variation or phasing information is provided. The system accesses a nucleic acid sequence dataset corresponding to a target nucleic acid in a sample. The dataset comprises a header, synopsis, and data section. The data section comprises a plurality of sequencing reads. Each sequencing read comprises a first portion corresponding to a subset of the target nucleic acid and a second portion that encodes an identifier for the sequencing read from a plurality of identifiers. One or more programs in the memory of the system use a microprocessor of the system to provide a haplotype visualization tool that receives a request for structural variation or phasing information from the dataset. The request is evaluated against the synopsis thereby identifying portions of the data section. Structural variation or phasing information is formatted for display in the haplotype visualization tool using the identified portions of the data section.

Disclosed herewith is a method for designing a polymer sensor array for detecting an analyte. The method uses an iterative process of selecting polymers from a group of polymers, each polymer belonging to a different family of polymers, printing the polymers to form a sensor array and exposing the array to a known analyte to generate a multi dimensional response from the sensor. The multi dimensional response is processed by a pretrained AI based processor that checks for separation between the manifolds, formed by the multi dimensional response, in association with a polymer and replaces or retains the polymer when a separation between the manifolds for plurality of analytes of different concentrations is observed.

To obtain a burn rate estimate for a solid propellant composition under evaluation, a processing system: calculates (106) a similarity distance with a database used to train and validate a machine learning model for estimating burn rates from feature sets representative of solid propellant compositions; provides (110) the burn rate estimate of the solid propellant composition, using the machine learning model, when the calculated similarity distance is less than a predetermined threshold; and provides (112) the burn rate estimate of the solid propellant composition, using instead a physical model representative of solid propellant combustion laws, when the calculated similarity distance is greater than or equal to the predetermined threshold. Figure to be published with the abstract: Fig. 1

The present invention improves calculation accuracy when calculating an aggregate. This information processing device comprises: a first acquisition unit that acquires a basic model when calculating an aggregate; a binding determination unit that determines the presence or absence of binding between atoms in the basic model; a constraint condition setting unit that sets a constraint condition between atoms determined to be bound; and a second acquisition unit that acquires an initial model, which is an initial structure model for calculating the aggregate, by instructing a relaxation calculation by disposing, in a calculation space, a relaxation calculation model in which the basic model is disposed in plurality and the constraint condition is set between atoms.

The invention discloses an environment-friendly gas arc zero-zone attenuation process simulation and regulation method. The method comprises the specific steps that S1, a chemical reaction system of environment-friendly gas is constructed; s2, a thermodynamic unbalanced effect and a chemical unbalanced effect are introduced, a chemical kinetic model is established, and evolution characteristics of the environment-friendly gas arc plasma are studied; s3, verifying and correcting the chemical kinetic model; analyzing key influence factors of environment-friendly gas recovery characteristics; and S4, designing a regulation and control scheme according to the key influence factors, and adjusting the medium recovery characteristics of the environment-friendly gas. According to the environment-friendly gas arc zero-zone attenuation process simulation and regulation method disclosed by the invention, the problem that thermodynamic unbalance and chemical unbalance in the arc quenching stage are difficult to determine in the prior art is solved.

The invention provides a discontinuous fiber reinforced composite material unit cell model rapid establishment method, and belongs to the technical field of composite material multi-scale computational mechanics. The problem that a coordinate transformation and fiber modeling method capable of accurately describing the fiber bending form and any three-dimensional orientation is lacked is solved. The method comprises the steps that the overall size, fiber distribution parameters and discrete unit size of a unit cell model are defined; generating specific distribution parameters of all fibers; discretizing the fibers according to the length of the fibers and the size of the discrete unit, and performing coordinate transformation and local bending rotation; segmenting and periodically translating the intersection point of each fiber and the periodic grid; writing the unit and node information of each fiber into a text file; importing a CAE (Computer Aided Engineering) for visualization; a matrix part is established, a fiber phase and a matrix phase are integrated, and a unit cell numerical model is obtained by assembling and dispersing matrix parts and embedding fibers into a matrix. The method is used in the fields of aerospace and automobile manufacturing.

The toxicity prediction method comprises the following steps: integrating and analyzing various chemical structure characteristics, pharmacological action data and existing toxicity experiment results of various antibiotics, and applying multiple linear regression which is a powerful statistical tool to predict the toxicity of the recycled water containing the antibiotics, so as to predict the toxicity of the recycled water containing the antibiotics. And a prediction model capable of accurately reflecting the complex relationship between the toxicity of the antibiotics and the chemical structure of the antibiotics is constructed. The model not only can provide quantitative prediction on the toxicity of the antibiotics, but also can reveal key factors influencing the toxicity, so that valuable reference information is provided for research and development personnel.

In variants, a method for automated experimentation can include: determining experimental constraints, constructing a computational representation of the experiment, optimizing the computational representation subject to the experimental constraints, determining instructions for a laboratory robot based on the optimized computational representation, and / or any other suitable steps.

The application discloses a kind of natural gas hydrate core decomposition and transport property prediction method, comprising: constructing core geometric model and carrying out grid division;Chemical kinetics model and transport multiphase percolation model of natural gas hydrate decomposition are constructed;Decomposition chemical kinetics model and transport multiphase percolation model are compiled respectively using C language, and embedded in Fluent software in the form of mass and energy source term;The initial distribution of natural gas hydrate, water, gas three phases in core is inverted, and the initial distribution law of natural gas hydrate is obtained;Based on the initial distribution law of natural gas hydrate, the decomposition and transport property of natural gas hydrate core under different exploitation conditions is predicted using Fluent software.The prediction method fills the blank of existing core natural gas hydrate core decomposition and transport prediction method.

A quality system and a method for determining a quality parameter of agricultural group are disclosed. The quality system comprising a computer system and an analyzing system adapted for analyzing samples of particles collected from air from an agricultural group location. The analyzing system is configured for receiving a plurality of samples of particles collected at the agricultural group location at plurality of consecutive selected time slots, for performing at least one quantitative, biological element determination of each of the received samples; and transmitting sub-sets of data to the computer system. The computer system correlates the data sub-sets with reference data. The reference data represents reference quantity of the biological element as a function of time correlated to the quality parameter and comprises at least one threshold quality parameter of the biological element as a function of time. The determination of the quality parameter comprises determining quantity of the biological element as a function of time and wherein the computer further is configured for determine the quality parameter relative to the at least one threshold quality parameter.

The invention discloses a flame-retardant nylon tufted carpet processing technology, and relates to the technical field of nylon tufted carpet processing, the method comprises the following steps: using 78-85 parts of nylon 6, 15-20 parts of a flame-retardant intermediate, 0.5-1 part of an antioxidant 1010, 0.5-1 part of calcium stearate, and 0.5-1 part of titanium dioxide; wherein the flame-retardant intermediate is prepared by the following steps: the flame-retardant intermediate is prepared from the following raw materials in parts by mass: 10 to 12 parts of ammonium polyphosphate, 5 to 6 parts of melamine cyanurate, 5 to 6 parts of nano silicon dioxide and 2 to 3 parts of methyl phenyl siloxane; the preparation method comprises the following steps: step 1, performing vacuum drying on nano silicon dioxide at 120 DEG C for 4 hours to obtain activated nano silicon dioxide, and putting ammonium polyphosphate, melamine cyanurate and activated nano silicon dioxide into a ball milling tank; the flame-retardant nylon tufted carpet is prepared by adding the flame-retardant intermediate, so that the interface bonding between the flame-retardant effective component and nylon 6 can be enhanced, the diffusion of the flame-retardant effective component at high temperature is blocked, and the service time and the service life of the flame-retardant carpet are prolonged.

An estimation system comprises at least one processor. The at least one processor acquires a target molecule model representing a conformation of a target molecule, generates a molecule-of-interest model representing a conformation of a molecule of interest, the molecule of interest being a molecule capable of binding to the target molecule, calculates energy of interaction between the molecule of interest and the target molecule as intermolecular interaction energy based on a positional relationship between the target molecule model and the molecule-of-interest model, calculates energy of interaction in the molecule of interest as intramolecular interaction energy, and estimates a conformation of the molecule of interest based on the intermolecular interaction energy and the intramolecular interaction energy.

This invention discloses a method for quantifying upwelling intensity and its biogeochemical processes based on hydrogen and oxygen isotopes. The method includes: acquiring hydrological information and hydrogen and oxygen isotope values ​​of a target sea area, and establishing a hydrogen and oxygen isotope mass balance model; calculating the proportion of different source water bodies in the upwelling influence zone of the target sea area based on the hydrogen and oxygen isotope mass balance model, and obtaining the contribution of deep water to the upwelling influence zone; estimating the theoretical nutrient concentration of the upwelling influence zone based on the nutrient concentrations of the original surface water and the deep water at the upwelling source, as well as the contribution of deep water to the upwelling influence zone; and comparing the measured nutrient concentration of the upwelling influence zone with the theoretical nutrient concentration to obtain the contribution of biological processes in the target sea area. This invention leverages the advantage that water hydrogen and oxygen isotopes are tracers of water itself, developing a method for quantifying upwelling intensity and its biogeochemical processes, providing a new technical approach for the scientific quantitative assessment of upwelling ecosystems.

Provided are a culture medium optimization method, a system, and a use. The culture medium optimization method comprises: performing at least one optimization process on a culture medium combination to be optimized, wherein the culture medium combination comprises a basal culture medium and at least one feed culture medium; and the optimization comprises using an initial culture medium combination to culture cells, acquiring a component to be optimized in the initial culture medium combination, and then optimizing the content of the component to be optimized to obtain an optimized culture medium combination, wherein the component to be optimized comprises a component having the consumption rate greater than or equal to a first threshold in the initial culture medium combination. The culture medium optimization method can increase the expression level of a target protein in cultured cells.

The present invention discloses a method and an apparatus for predicting expansion forces in battery cells and relates to the field of battery cell testing technology. The method comprises: collecting initial expansion force data for a specific battery type within a predefined health range; establishing a first linear regression equation for the specific battery type based on the initial expansion force data and the health status data contained within the predefined health range; and predicting the expansion force data over the entire life cycle of the specific battery type based on the first linear regression equation corresponding to the specific battery type in order to provide design reference data for battery modules using the specific battery type.This implementation method can simplify the process of collecting data on the full extension force over the entire life cycle and reduce the collection time.

This information processing system comprises: an acquisition unit that acquires teacher data including a prescribed explanatory variable and a correct answer label; a candidate generation unit that generates candidate data including an explanatory variable satisfying a prescribed constraint condition; a dimension reduction unit that generates a plurality of feature data in which each of the teacher data and the candidate data is dimensionally reduced; a selection unit that selects candidate data on the basis of the degree of similarity to the teacher data, the degree of similarity being calculated using the feature data; and an output unit that outputs the selected candidate data.

The present disclosure provides a chemical bond stress visualization method, which can be applied to the technical field of cheminformatics. The chemical bond stress visualization method comprises: obtaining an input file corresponding to a target molecule, wherein the input file contains coordinate file identification information corresponding to the target molecule; reading a coordinate file from a target folder according to the coordinate file identification information, wherein the coordinate file comprises atomic coordinates of each atom in the target molecule; determining an atomic distance between each two atoms according to the atomic coordinates to obtain an atomic distance table, wherein the atomic distance is used to represent the chemical bond stress between the two atoms; and drawing a molecular model corresponding to the target molecule according to the atomic coordinates and the atomic distance in the atomic distance table, wherein different chemical bond stresses in the molecular model are represented by different colors. The present disclosure also provides a chemical bond stress visualization device.

The invention provides a culture medium optimization method and system and application, and relates to the technical field of biology. The culture medium optimization method comprises the following steps: optimizing a to-be-optimized culture medium combination for at least one time, wherein the culture medium combination comprises a basic culture medium and at least one supplementary culture medium; the optimization comprises the steps of culturing cells by using the initial culture medium combination, obtaining to-be-optimized components in the initial culture medium combination, then optimizing the content of the to-be-optimized components to obtain an optimized culture medium combination, and the to-be-optimized components comprise components with the consumption rate greater than or equal to a first threshold value in the initial culture medium combination. According to the culture medium optimization method, the target protein expression quantity of the cultured cells can be remarkably improved.

The application discloses a kind of small and large defect cluster coexistence system microstructure evolution simulation method, system and storage medium, the main steps of the simulation method include: S1, set small cluster and large cluster component demarcation parameter, the maximum component of large cluster and the grid number of each dimension of component space;S2, store the structure, energy and dynamics properties of small cluster and component discrete large cluster of defect number continuous change;S3, calculate the action rate table of small cluster inside, large cluster inside and between them;S4, randomly select an event in the rate table to be executed;S5, execute the corresponding event of selection, update defect component and quantity.The simulation method in the application can represent defect cluster in larger size range with limited storage unit, so that the microstructure evolution process of small defect cluster and large cluster coexistence system can be simulated.

The application discloses a kind of based on three-dimensional pore scale image and pore network model Porous electrode electrochemical property simulation method, belong to the electrochemical property simulation technical field of Porous electrode.The method includes: obtaining three-dimensional pore scale image of Porous electrode material;Three-dimensional pore scale image pore network extraction;Pore network model control equation construction;Pore network model parameter setting;Pore network model simulation calculation.The application constructs pore network model control equation and carries out simulation calculation to the electrochemical property of Porous electrode.The method proposed in the application can significantly improve the calculation efficiency of the electrochemical property simulation of Porous electrode under the premise of ensuring simulation accuracy, and the calculation speed can be improved by several orders of magnitude compared with the traditional finite element method.The application proposes a kind of based on three-dimensional pore scale image and pore network model Porous electrode electrochemical property simulation method, which provides a feasible technical means for large-scale application and rapid decision-making in industry.

To provide a system and a method for sharing consumable inventory in a novel laboratory management system.SOLUTION: A middleware system 300 includes a middleware software component controlled by a processor, a plurality of instruments 204 and 302 operatively coupled to the middleware software component by a communications network, and a consumable item configured to be removably installed in a first selected instrument of the plurality of instruments. The first selected instrument uses the consumable item to perform tests specified by a laboratory management system, and partially depletes the consumable item. The first selected instrument is configured to update status and usage information regarding the consumable item.SELECTED DRAWING: Figure 3