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Analysis

1.20220254454ESTIMATING PROPERTIES OF SURFACTANT MIXTURES
US 11.08.2022
Int.Class G16C 10/00
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
CCOMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
10Computational theoretical chemistry, i.e. ICT specially adapted for theoretical aspects of quantum chemistry, molecular mechanics, molecular dynamics or the like
Appl.No 17665040 Applicant United Kingdom Research and Innovation Inventor Patrick Warren

Methods and apparatus for estimating properties of a mixture of two or more surfactant species are provided. Multiple molecular dynamics simulations of the mixture are performed, each simulation using a particular total concentration of the surfactant species and a particular ratio of the surfactant species, such that the multiple simulations cover a plurality of such total concentrations and a plurality of such ratios, each simulation being carried out above the critical micelle concentration of the simulated mixture. For each simulation, and from the results of each simulation, a distribution of each surfactant species between at least a micellar pseudo-phase and a non-micellar pseudo-phase of the mixture at the particular total concentration and particular ratio for that simulation is determined. A thermodynamic model of the mixture is then fitted to the distributions to determine fitted parameters of the thermodynamic model, and the one or more properties are estimated using the thermodynamic model and the fitted parameters.

2.20220254455UTILIZING HYDRAULIC SIMULATION TO EVALUATE QUALITY OF WATER IN SALT WATER DISPOSAL SYSTEMS
US 11.08.2022
Int.Class G16C 20/70
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
CCOMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
20Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
70Machine learning, data mining or chemometrics
Appl.No 17173685 Applicant Saudi Arabian Oil Company Inventor Zaid A. Binhaji

Systems and methods include a method for oil-in-water content. A water injection hydraulic simulation model is calibrated using water disposal pressures and rates of a water disposal system of a gas oil separation plant, including generating baseline disposal pressures and disposal rates. The model is updated based on lab results estimating emulsion viscosity at different oil-in-water content levels. A sensitivity analysis is performed to evaluate changes in disposal pressures relative to the baseline in response to changes in water quality based on an oil-in-water emulsion content. Curves of disposal pressures versus disposal rates at different oil-in-water concentrations are generated using the changes in the disposal pressures. Changes in disposal pressures and disposal rates of the water disposal system are recorded, and the changes are compared against the generated curves. An oil-in-water content corresponding to a change in the disposal pressure is determined using the water injection hydraulic simulation model.

3.WO/2022/167796A METHOD OF ANALYSIS OF MASS SPECTROMETRY DATA
WO 11.08.2022
Int.Class G16C 20/20
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
CCOMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
20Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
20Identification of molecular entities, parts thereof or of chemical compositions
Appl.No PCT/GB2022/050278 Applicant MICROMASS UK LIMITED Inventor BOYCE, Patrick
There is provided a method of analysis of mass spectrometry data comprising obtaining raw experimental mass spectrometry data; performing a first deconvolution of the raw experimental mass spectrometry data using a deconvolution algorithm, a wide first input parameter set, and a wide first output parameter set to obtain a deconvolved output; obtaining discrete peak data from the deconvolved output; simulating raw data for a first peak of the discrete peak data to obtain reference simulated raw discrete data; simulating raw data for a second peak of the discrete peak data to obtain suspect simulated raw discrete data; and determining whether the second peak is likely an artefact or indicative of a mass by comparing the suspect simulated raw discrete data with the reference simulated raw discrete data.
4.WO/2022/167821DRUG OPTIMISATION BY ACTIVE LEARNING
WO 11.08.2022
Int.Class G16C 20/50
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
CCOMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
20Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
50Molecular design, e.g. of drugs
Appl.No PCT/GB2022/050332 Applicant EXSCIENTIA LIMITED Inventor NICHITA, Emil Nicolae
The invention provides a method for computational drug design by active learning. The method includes defining a population of compounds each having one or more structural features, defining a training set of compounds from the population for which a plurality of biological properties are known, and defining a plurality of objectives each defining a desired biological property. The method includes training, using the training set of compounds, a Bayesian statistical model to output a probability distribution approximating biological properties of compounds in the population as an objective function of structural features of the compounds in the population. The method includes determining a subset of compounds from the population which are not in the training set, the subset being determined according to an optimisation of an acquisition function based on the probability distribution from the trained Bayesian statistical model and based on the defined objectives. The method includes selecting at least some of the compounds in the determined subset for synthesis.
5.WO/2022/169096APPARATUS FOR OBTAINING COLOR RAW MATERIAL FOR COSMETICS
WO 11.08.2022
Int.Class G16C 60/00
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
CCOMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
60Computational materials science, i.e. ICT specially adapted for investigating the physical or chemical properties of materials or phenomena associated with their design, synthesis, processing, characterisation or utilisation
Appl.No PCT/KR2021/019270 Applicant LG HOUSEHOLD & HEALTH CARE LTD. Inventor OH, Se Heon
The present disclosure relates to an apparatus for obtaining a raw material which extracts a color raw material for cosmetics having a target color, wherein when a target color development value is input, raw material information is extracted using a genetic algorithm.
6.4038617DIRECTING MEDICAL DIAGNOSIS AND INTERVENTION RECOMMENDATIONS
EP 10.08.2022
Int.Class G16C 10/00
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
CCOMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
10Computational theoretical chemistry, i.e. ICT specially adapted for theoretical aspects of quantum chemistry, molecular mechanics, molecular dynamics or the like
Appl.No 20873257 Applicant ENDPOINT HEALTH INC Inventor SPRINGS JASON MORRELL
A method for determining at least one of a medical diagnosis recommendation and a medical intervention recommendation for a subject. At least one of electronic health record (EHR) data and biomarker data for the subject are input into a diagnostic/intervention recommendation model that comprises parameters and a function. The parameters are identified based on a training dataset that comprises a plurality of training samples. Each training sample is associated with a retrospective subject and includes at least one of EHR data and biomarker data for the retrospective subject. The function represents a relation between the at least one of EHR data and biomarker data for the subject received as inputs to the diagnostic/intervention recommendation model, and at least one of a medical diagnosis recommendation and intervention recommendation for the subject generated as an output of the model.
7.2603607Interative state detection for molecular dynamics data
GB 10.08.2022
Int.Class G16C 10/00
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
CCOMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
10Computational theoretical chemistry, i.e. ICT specially adapted for theoretical aspects of quantum chemistry, molecular mechanics, molecular dynamics or the like
Appl.No 202117330 Applicant IBM Inventor EUN KYUNG LEE
A method of finding an unknown molecular dynamics state includes receiving input molecular dynamics simulation data, determining a current layer of data from the input molecular dynamics simulation data, separating abnormal data from the current layer of data, extracting a targeted state using the abnormal data, and separating targeted state data from the current layer of data using the targeted state. The method may iterate through a plurality of layers of the data. Clustering may be used to find targeted samples among abnormal samples.
8.2603532Estimating properties of surfactant mixtures
GB 10.08.2022
Int.Class G16C 20/30
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
CCOMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
20Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
30Prediction of properties of chemical compounds, compositions or mixtures
Appl.No 202101749 Applicant RES & INNOVATION UK Inventor PATRICK WARREN
Methods and apparatus for estimating properties of a mixture of two or more surfactant species are provided. Multiple molecular dynamics simulations of the mixture are performed, each simulation using a particular total concentration of the surfactant species and a particular ratio of the surfactant species, such that the multiple simulations cover a plurality of such total concentrations and a plurality of such ratios, each simulation being carried out above the critical micelle concentration of the simulated mixture. For each simulation, and from the results of each simulation, a distribution of each surfactant species between at least a micellar pseudo-phase and a non-micellar pseudo-phase of the mixture at the particular total concentration and particular ratio for that simulation is determined. A thermodynamic model of the mixture is then fitted to the distributions to determine fitted parameters of the thermodynamic model, and the one or more properties are estimated using the thermodynamic model and the fitted parameters. The properties may comprise the critical micelle concentration of the mixture at one or more ratios of the surfactant species. The thermodynamic model may comprise a pseudo-phase separation model.
9.20220246247METHOD AND SYSTEM FOR EVALUATING REACTIVITY IN SOURCE ROCK EVALUATION
US 04.08.2022
Int.Class G16C 20/10
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
CCOMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
20Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
10Analysis or design of chemical reactions, syntheses or processes
Appl.No 17167584 Applicant SAUDI ARABIAN OIL COMPANY Inventor Pan Luo

A method for evaluating thermal reactivity in source rock evaluation may include obtaining information relating to various source rock samples. The method may include determining reactivities of source rocks corresponding to the various source rock samples. The source rocks may be at a same level of thermal maturity in an area of interest. The method may include interpreting kinetic parameters derived from the plurality of source rock samples. The method includes comparing published, archived and measured kinetic parameters of source rocks in the area of interest. The method may include converting complex format of kinetic parameters into a single variable for reactivity for evaluation and characterization of source rock in the area of interest.

10.WO/2022/163629ESTIMATION DEVICE, TRAINING DEVICE, ESTIMATION METHOD, GENERATION METHOD AND PROGRAM
WO 04.08.2022
Int.Class G16C 20/30
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
CCOMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
20Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
30Prediction of properties of chemical compounds, compositions or mixtures
Appl.No PCT/JP2022/002604 Applicant PREFERRED NETWORKS, INC. Inventor SHINAGAWA Chikashi
[Problem] To estimate HOMO energy with high accuracy and at low calculation cost. [Solution] The estimation device comprises one or a plurality of memories and one or a plurality of processors. The one or plurality of processors acquires, from a graph including a first feature amount related to a molecule, a second feature amount acquired on the basis of a first principle calculation and relating to energy allocated to atoms constituting the molecule, and acquires, on the basis of the graph and the second feature amount, a third feature amount related to one or a plurality of types of energy of the molecule.