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78 results about "Molecular screening" patented technology

Application of comprehensive calibration to mass spectral peak analysis and molecular screening

A method of performing mass spectral analysis involving at least one of the isotope satellites of at least one ion, comprising acquiring a measured mass spectral response including at least one of the isotope satellites; constructing a peak component matrix with mass spectral response functions; performing a regression analysis between the acquired mass spectral response and the peak component matrix; and reporting one of statistical measure and regression coefficients from the regression analysis for at least one of mass spectral peak purity assessment, ion charge determination, mass spectral deconvolution, and mass shift compensation. A method for the identification of an ion in a sample through acquired MS scans, comprising obtaining an isotope pattern of an ion; constructing a projection matrix based on the isotope pattern or MS scan; projecting the isotope pattern or MS scan onto the projection matrix to calculate at least one of projection residual and projected data; and performing a statistical test on at least one of the projection residual and projected data to determine if the ion exists in the sample or if there is interference. A method which takes advantage of mass defect or isotope pattern analysis, and software and hardware for implementing all aspects of the invention.
Owner:CERNO BIOSCI

Application of comprehensive calibration to mass spectral peak analysis and molecular screening

A method of performing mass spectral analysis involving at least one of the isotope satellites of at least one ion, comprising acquiring a measured mass spectral response including at least one of the isotope satellites; constructing a peak component matrix with mass spectral response functions; performing a regression analysis between the acquired mass spectral response and the peak component matrix; and reporting one of statistical measure and regression coefficients from the regression analysis for at least one of mass spectral peak purity assessment, ion charge determination, mass spectral deconvolution, and mass shift compensation. A method for the identification of an ion in a sample through acquired MS scans, comprising obtaining an isotope pattern of an ion; constructing a projection matrix based on the isotope pattern or MS scan; projecting the isotope pattern or MS scan onto the projection matrix to calculate at least one of projection residual and projected data; and performing a statistical test on at least one of the projection residual and projected data to determine if the ion exists in the sample or if there is interference. A method which takes advantage of mass defect or isotope pattern analysis, and software and hardware for implementing all aspects of the invention.
Owner:CERNO BIOSCI

Training method and device for determining neural network of molecular inverse synthetic route

The invention provides a training method and a device for determining a neural network of a molecular inverse synthesis route. The method comprises the following steps: for a plurality of molecules, when the inverse synthesis route of each molecule is determined, a hierarchical learning concept is adopted, the training process of the molecular inverse synthesis route which needs to be explored toa large depth is split into multiple layers for training, and the complete inverse synthesis reaction process is replaced by the multiple layers of molecular inverse synthesis routes; after the training of one layer of molecular reverse synthesis route is completed, representative molecules are selected as starting molecules of the next layer of molecular reverse synthesis route by means of a molecular screening mode, so that the exploration efficiency of the molecular reverse synthesis route can be effectively improved, and the accurate cost value information of the molecules can be extractedmore efficiently. By means of the layering mode, a large amount of calculation expenditure caused by determination of the molecular reverse synthesis route is greatly reduced, and on the basis that the accuracy of the molecular reverse synthesis route is guaranteed, the time for determining the molecular reverse synthesis route is shortened.
Owner:TENCENT TECH (SHENZHEN) CO LTD

Building method for liver cancer rat model

The invention discloses a building method for a liver cancer rat model. The method comprises the steps that 1, animals are included, wherein the clean class is Wistar, the number of male rats is 40, the weight is 150+/-20 g, and the male rats are randomly divided into an experimental group including 30 rats and a control group including 10 rats; the animals are reared in a semi-barrier system according to the raising requirement of the clean class of the animals; 2, modeling is performed, wherein sterile tap water is used for preparing a diethylnitrosamine solution with the concentration being100 microgramPml (the solution is kept in a dark place and freshly prepared), the solution is freely drunk by the rats in the experimental group, the solution is changed one time every day, after three months, the solution is replaced with ordinary sterilization tap water, observation continues to be performed for 2 months, and the whole experimental process lasts 5 months; according to the control group, the rats drink the sterilization tap water in the whole experiment process; 3, liver cancer is determined; 4, liver tissue is sampled. A clinic sample is adopted for performing positioning and quantified expression verification, the evidence related clinically is found, the clinic value is evaluated, and the novel clue is provided for liver cancer pathogenesis and liver cancer mechanismresearch. The liver cancer key molecule screened by a question for discussion is adopted for researching a liver cancer marker related to early discovery, classification and evaluation prognosis, andthe research basis is laid for selecting a more effective and accurate liver cancer treatment target position.
Owner:南宁科城汇信息科技有限公司

Molecular screening method based on deep learning technology qualitative and quantitative model

The invention discloses a molecular screening method based on a deep learning technology qualitative and quantitative model (EMIM), which comprises the following steps: converting collected molecules into SMILES, and then converting the SMILES into pretreatment of qualitative and quantitative descriptors; carrying out hash mapping, variance threshold and Pearson's correlation coefficient feature engineering on qualitative and quantitative descriptors; setting a qualitative and quantitative model according to input data processed by feature engineering, using a Sigmoid function as final output, optimally setting parameters of the qualitative and quantitative model through a back propagation optimization algorithm to perform performance evaluation, and performing iterative training to obtain a model with high verification precision; enabling a to-be-predicted molecule to be subjected to preprocessing and feature engineering and then inputting the to-be-predicted molecule into the highest verification precision qualitative and quantitative model (EMIM) for prediction screening, and obtaining a prediction result of the to-be-predicted molecule. According to the method, more efficient and accurate screening of new molecules is realized, and the limitation of traditional screening is solved.
Owner:NANJING UNIV OF TECH

Gynecologic skin decontamination drug and preparation method thereof

The invention belongs to the technical field of traditional Chinese medicines, and specifically relates to a gynecologic skin decontamination drug and a preparation method thereof. The effective components of a gynecologic skin decontamination drug product are prepared from the following raw materials in parts by weight: 10-35 parts of tender folium artemisiae argyi, 10-40 parts of green tea, 5-30parts of flos rosae rugosae, 5-30 parts of folium mori and 1-15 parts of radix ginseng. The product has the effects of warming channels and dredging collaterals, removing dandruff and relieving itching, resisting bacteria and relieving pains, and moistening skin and whitening, and is suitable for postnatal facial pachulosis and hyperpigmentation as well as removal of stretch marks on abdomen. According to the invention, a molecular extraction technology combination of high-pressure-difference repeated fluid wall-breaking, continuous gradient molecular screening, low-temperature concentration,drying and crystallization, a near-infrared spectrum online process analysis technology, and the like is selected to remove heavy metal, pesticide residues, chemical residues and harmful components to the greatest extent, and efficiently and completely separate and extract active components, so that skin nano micro-capsule spray with proper concentration is prepared through a lipidosome technology.
Owner:珠海易衡慧健康科技有限公司

Synthesis of two-dimensional coordination polymer based on structure inducer, preparation method and application thereof

InactiveCN109251321AHas molecular screening propertiesImprove efficiencyOther chemical processesWater contaminantsPyridiniumOrganic dye
The invention provides synthesis of a two-dimensional coordination polymer based on a structure inducer. The powder X-ray diffraction peak positions of the coordination polymer are as follows: 10.06+/-0.5, 11.85+/-0.5, 26.55+/-0.5, 27.97+/-0.5, and 36.12+/-0.5, a 2theta angle range is between 5 DEG-60 DEG. The invention provides the two-dimensional coordination polymer based on the structure inducer, which uses amphoteric pyridinium oxygen negative ions as the structure inducer, and transition metal copper ions and benzene tertacarbonic acid are coordinated to form a novel two-dimensional coordination polymer. A two-dimensional coordination polymer film is obtained by ultrasonic stripping; the two-dimensional polymer film has molecular screening performance and can selectively screen Rhodamine B; the special dye organic matter in water can be separated, and the water body can be purified; the molecular screening method is more efficient by comparing with photolysis of an organic dye inthe water body, the secondary pollution caused by the decomposition of organic dye can be avoided, the raw materials are cheap and easy to obtain, and the reaction conditions are mild, which is beneficial to industrial production.
Owner:ANHUI UNIVERSITY OF ARCHITECTURE
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