114results about "Chemoinformatics" patented technology

The invention discloses a preparation method of a photocuring 3D printing silicon carbide porous ceramic membrane, which comprises the following steps: preparing silicon carbide slurry by using silicon carbide powder and photosensitive resin as raw materials, obtaining a ceramic membrane green body by using a photocuring 3D printing forming process, and then obtaining the silicon carbide porous ceramic membrane through a glue discharging-sintering process. By regulating and controlling the components of the photosensitive resin and the silicon carbide powder in the slurry, the slurry shows relatively high curing depth and relatively low curing width, and a high-precision ceramic membrane green body is successfully prepared; meanwhile, by changing the solid content of the slurry and the particle size of silicon carbide particles, the pore structure of the silicon carbide porous ceramic membrane is regulated and controlled, and the prepared ceramic membrane is uniform in pore structure. The silicon carbide porous ceramic membrane is prepared through photocuring 3D printing, the problems that silicon carbide slurry is difficult to photocure, low in precision and the like are solved, the preparation process is simple, the forming rate is high, and an effective way is provided for preparing the silicon carbide porous ceramic membrane in a complex shape.

Provided are a determination method and the like that can determine the possibility of cancer using a receptor. 【Solution means】The determination method acquires a response signal for a target sample derived from a determination target, which is detected using a receptor that exhibits reactivity according to the possibility of cancer in the target, and based on the acquired response signal for the target sample, a computer executes a process of determining the possibility of cancer in the determination target.

The invention discloses a method for quantifying upwelling intensity and biogeochemical process thereof based on hydrogen and oxygen isotope, which comprises the following steps: acquiring hydrological information and hydrogen and oxygen isotope value of a target sea area, and establishing a hydrogen and oxygen isotope mass balance model; based on a hydrogen and oxygen isotope mass balance model, calculating the proportion of different source water bodies in the upwelling affected zone of the target sea area, and obtaining the contribution of deep water to the upwelling affected zone; estimating the theoretical nutritive salt concentration of the upwelling affected zone based on the nutritive salt concentrations of the original surface water and the upwelling source deep water and the contribution of the deep water to the upwelling affected zone; and comparing the actually measured upwelling affected zone nutritive salt concentration with the theoretical nutritive salt concentration to obtain the contribution of the biological process of the target sea area. Based on the advantage that hydrogen and oxygen isotopes in water are tracers of water, a method for quantifying the upwelling intensity and the biogeochemical process of the upwelling intensity is developed, and a new technical method is provided for scientifically and quantitatively evaluating an upwelling ecological system.

A calculation device, method, and program for calculating a correlation function from a structural model are provided. [Solution] A computing device 100 that calculates a correlation function from a structural model includes a structural model acquisition unit 110 that acquires the structural model including multiple types of atoms in space, an atomic species setting unit 120 that sets a specific atomic species in the structural model, and a correlation function calculation unit 130 that calculates the correlation function, which is the ratio between a first radial distribution function and a second radial distribution function, wherein the first radial distribution function is a radial distribution function between atoms of the specific atomic species and atoms of the specific atomic species, and the second radial distribution function is a radial distribution function between atoms of the specific atomic species and atoms of two or more atomic species including the specific atomic species.

According to the method, TPMS fusion based on the hyperbolic tangent function is described, and TPMS of different structures and different volume fractions is selected, so that energy absorption grading is achieved. By fusing TPMS of different structures and volume fractions, energy absorption grading can be achieved, and the requirements in different application scenes are met. A flexible optimization method is provided, hybrid fusion is performed by using a hyperbolic tangent function, parameters are optimized by changing different volume fractions, and the energy absorption characteristic of the material can be flexibly adjusted. The material is manufactured through 3D printing, the material based on the TPMS structure has good mechanical performance and energy absorption capacity, and the comprehensive performance of the material can be further improved through the fused structure. Through the design strategy, the overall energy absorption performance of the structure can be remarkably improved. The combined design enables the structure to absorb and disperse energy more effectively when the structure is impacted or loaded, so that the safety and durability of the structure are improved.

The invention belongs to the technical field of casting alloy material technology and simulation application, and particularly relates to a method for mapping casting alloy from process results to material performance in finite element analysis, which comprises the following steps of: selecting at least one of flat plate material slice cut samples or casting material grade sample piece materials; obtaining the materials and experimental data to calibrate the reference performance of the casting alloy, and developing a corresponding reference material card; selecting physical parts with industrial standards or process parameter ranges meeting requirements to perform casting process simulation so as to obtain distribution of casting process results, such as at least one piece of related information of flow length, solidification time and void ratio; and based on the experimental result in the step 3, performing sample cutting and experiment on different areas of the part to obtain the mechanical properties of the material, such as at least one of strength and toughness. According to the method, the conversion deviation of manual operation is avoided, the modeling efficiency is improved, simulation prediction precision improvement is supported, and engineering application of casting alloy is further promoted.

The invention relates to a method and a device for determining the organic carbon content of marsh hydrocarbon source rock, and the method comprises the following steps: obtaining the organic carbon content and a plurality of mineral component parameters of a series of rock cores of a sea-land transition phase hydrocarbon source rock stratum section, and determining the correlation between the organic carbon content and each mineral component parameter; screening at least one target mineral component parameter related to the organic carbon content based on the correlation; fitting to obtain a function relation between the organic carbon content and the core logging response value and at least one target mineral component parameter; determining at least one target mineral component parameter of the to-be-measured rock core based on the logging curve; and determining the organic carbon content according to the target logging response value of the to-be-measured rock core, the at least one target mineral component parameter and the function relation. The organic carbon content of the margarious hydrocarbon source rock calculated by the method has the characteristics of high accuracy and reliable result, and effective technical support is provided for logging evaluation of the organic carbon content of the margarious hydrocarbon source rock in exploration and development of shale oil and gas and compact oil and gas.

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.

The present disclosure is directed to systems and methods for accessing and analyzing chromatographic time-series composite signals that include multiple signal distributions, deconvoluting the signal distributions, and correlating such deconvoluted signals with chemical constituents of various sample types, e.g., samples of a biopharmaceutical purification process.

The present invention is related to novel methods for categorizing and treating a population of subjects that are at risk for increased pulmonary exacerbation and disease progression.

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 invention belongs to the field of bioinformatics, and specifically relates to a mass spectrometry acquisition method, device, equipment and computer program product, the method comprising: performing biological sample processing on a provided biological sample; performing liquid chromatography separation on the treated biological sample; performing mass spectrometry analysis on the biological sample after liquid chromatography separation; after the mass spectrometry analysis is completed, using the AIE-MS automatic exclusion method to identify and exclude interference signals in the mass spectrometry data, and iteratively acquiring secondary mass spectrometry data. The depth of metabolite identification in the prior art is still at a relatively low level compared to other omics. The mass spectrometry acquisition method, device, equipment and computer program product provided by the present invention can significantly increase the number of compound identifications, aiming to solve the core problem of low metabolite identification depth in existing LC-MS non-targeted metabolomics analysis, and has great potential in improving LC-MS metabolomics identification flux and improving data quality.

The invention discloses a self-adaptive filtering method and system for electrochemical measurement analysis, and the method comprises the steps: obtaining an input signal sample of an electrochemical workstation, inputting the input signal sample into a transverse filter, and carrying out the filtering processing, thereby obtaining an output signal sample of the transverse filter; obtaining a difference between an output signal sample of the transverse filter and a preset expected response to obtain an estimation error; according to the estimation error, iterative updating is carried out on the tap weight vector through a minimum mean square error criterion, and an updated transverse filter is obtained; and performing electrochemical measurement adaptive filtering based on the updated transverse filter to obtain a filtered electrochemical measurement result. According to the embodiment of the invention, the filter coefficient can be adjusted in real time, the output error can be minimized, complex and changeable actual scenes can be dealt with, and continuous tracking and filtering effect optimization can be realized. The method can be widely applied to the technical field of electrochemical analysis.

To improve a reading speed in the case of performing similarity search.SOLUTION: A compression device acquires information of proteins expressed by encoded amino acid sequences. The compression device compresses the information of proteins on the basis of a compression policy that defines a relation between a condition of compressibility of the information of proteins or a condition of a time required in developing the information of proteins and a reversible compression function. The compression device registers the compressed information of proteins in a storage device. The compression device develops the compressed information of proteins registered in the storage device in the case of receiving access to the storage device.SELECTED DRAWING: Figure 2

To provide a method, a system and a program for polymer model generation, being usable for highly accurate evaluation even in a case of a ratio of monomers having no experimental data.SOLUTION: A system 1 for polymer model generation, includes an angle potential calculation section 10 of determining angle potentials of first to third type monomer models 5-7 so as to match experimental sites. A monomer allocation section 11 allocates any of the first to third type monomer models 5-7 to a plurality of coarse-grained particles of the polymer model. A potential setting section 12 sets a potential of the allocated model to each coarse-grained particle. A cross-linking processing execution section 13 so sets that each coarse-grained particle can bind or cannot bind to a cross-linking particle model according to the allocated monomers and executes cross-linking processing of binding the bindably-set first type monomer model 5 to the cross-linking particle model.SELECTED DRAWING: Figure 1

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.

The invention relates to a method for diagnosing the operating state of a fuel cell system, comprising at least one fuel cell and a system for operating medium management, an operating model (M) of the fuel cell is created, the operating model comprises an electrochemical model (ecM) and a physical model (pM) coupled thereto, by means of which the electrical operating power (P) of the fuel cell is determined on the basis of the electrical operating current (J) and the thermodynamic operating parameters, and by means of which the time-dependent spatial distribution of the thermodynamic operating parameters is determined, in order to diagnose the operating state, at least the following steps are continuously carried out: detecting an electrical operating current (J) of the fuel cell and a state variable (psi) of an operating medium of the fuel cell, detecting a state variable of the operating medium on the input side and / or the output side of the fuel cell, and determining an electrical operating power of the fuel cell by means of an operating model on the basis of the electrical operating current and the detected state variable.

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.

The invention discloses a preparation and research method of Qinghai characteristic blend oil, which comprises the following steps: step 1: by taking rapeseed oil, yak ghee and linseed oil as raw materials, carrying out function optimization to obtain animal and plant blend oil according to the blending proportions of 65.83% of rapeseed oil, 33.06% of linseed oil and 1.11% of yak ghee; and step 2, after optimization, blending to obtain an oleic acid value, a peroxide value, an iodine value, a saturated fatty acid content value and a ratio of monounsaturated fatty acid to polyunsaturated fatty acid of the animal and plant blend. The blend oil prepared by the invention has good thermal stability, can regulate fatty acid synthesis, fatty acid oxidative catabolism and cholesterol metabolic pathways through a regulation mechanism to reduce the fatty acid content in mice, improve the liver fat deposition of high fat diet mice, and improve the immunity of the mice. Theoretical basis and data support are provided for blending the animal and plant blend oil with balanced nutrition, and reference is provided for research and development of the animal and plant blend oil in the future.

The present invention provides a method and device for correcting the Sr element content in sediments, the method comprising: obtaining the total Sr element content and the Ca element content of a target work area; establishing a relationship model for characterizing the total Sr element content and the Ca element content; and correcting the total Sr element content of the target work area according to the relationship model, the total Sr element content and the Ca element content. The present invention uses the correlation between the Ca element content and the Sr element content to quantitatively calculate the increment of the Sr element in the sediments caused by carbonate minerals, thereby proposing the Sr element content in fine-grained sediments, and further more accurately restoring the paleoenvironmental characteristics, solving the problem of large deviations in paleoenvironmental identification caused by using the overall Sr element content of the sample for analysis when studying paleo-sedimentary environments, and providing more reliable and accurate paleoenvironmental parameters for the analysis of organic matter enrichment control factors.

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 invention provides a chemical enterprise inherent risk evaluation method and device, equipment and a medium, and belongs to the technical field of chemical enterprise risk evaluation. The method comprises the steps of collecting related operation data of a chemical enterprise, and performing classification processing and preprocessing on the related operation data of the chemical enterprise to obtain a plurality of evaluation data sets; taking each evaluation data set as an evaluation index, and determining an entropy weight method weight and an evaluation method weight of each evaluation index through an entropy weight method and an evaluation method; performing weighted summation on the entropy weight method weight and the evaluation method weight of each evaluation index to obtain a comprehensive weight of each evaluation index; determining the risk level of the inherent risk of the chemical enterprise based on the comprehensive weight of each evaluation index and the evaluation data set corresponding to each evaluation index; and outputting and displaying the risk level of the inherent risk of the chemical enterprise. According to the invention, objective evaluation of inherent risks of chemical enterprises is realized.

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.