Class / Patent application number | Description | Number of patent applications / Date published |
703012000 | Chemical | 57 |
20080234996 | ANNOTATING DESCRIPTIONS OF CHEMICAL COMPOUNDS - A one-dimensional structural description of a ligand molecule can be annotated to include, for one or more atoms, information from a force field database. The information can be provided by an Assisted Model Building and Energy Refinement parameter list or a similar source. The annotation can be carried out using one or more intermediate structural description formats and can include identifying one or more fragment types that make up the ligand molecule. | 09-25-2008 |
20080243460 | Precursor selection method for chemical vapor deposition techniques - A method of precursor selection for thin film deposition is provided, that includes a group of precursors, using a rule-set for selecting one or more candidate precursors for thermal stability, high growth rate, and low contamination. Candidate geometries and constituent geometries are simulated and optimized, and bond strengths of the candidates and constituents are determined. The rule-set is based on bond strength that compares molecule and constituent energies between a set of bond strengths within a candidate ligand or between a metal atom and one ligand. The rule-set requires metal atom-ligand bonds are between 0.2 and 3 eV, metal atom-ligand bond strengths are less than metal atom-ligand bond strengths of other candidates. The metal atom-ligand bond strength is >TΔS, where T is a reaction temperature and ΔS is the reaction entropy change and the bond within a ligand, where (ligand bond)>(metal atom and ligand bond). | 10-02-2008 |
20080275685 | MISS-ACCUMULATION IN A BINARY SPACE PARTITIONING TREE - Embodiments of the invention provide a technique for improving the efficiency of a molecular modeling simulation. In one embodiment, the simulation may parse a kd-tree representing a receptor atom to identify atoms of the receptor within a specified distance of a target point. The target point may represent the center of a spherical envelope enclosing atoms of a ligand atom. A miss-accumulation vector may be used to accumulate a miss distance representing the minimum distance between a target point and a given node of the kd-tree. Thus, although the search algorithm may only evaluate the distance between the target point and a splitting dimension at each node of the kd-tree, the miss-accumulation vector may be used to account for distances over multiple dimensions. | 11-06-2008 |
20080275686 | ENVELOPE TECHNIQUE FOR EXCLUSION OF ATOMS IN AN HBOND CHECK - A technique for reducing the number of actions performed as part of a molecular modeling simulation is disclosed. For example, embodiments of the invention may be used to reduce the number of comparisons performed in a simulation of binding affinity between a first molecule (e.g., a protein receptor site) and a second molecule (e.g., a ligand). Because such a simulation is typically performed a very large number of times for even one particular first and second molecule, and is further performed for different combinations of first and second molecules, the effect of reducing the number of comparisons is leveraged and can provide a significant impact on overall simulation performance. | 11-06-2008 |
20080312895 | Quantum chemistry simulations using optimization methods - Embodiments of the present invention provide, among other things, methods, apparatus, and systems for tuning a semiempirical process for predicting energy for different molecular configurations. In an example method, an energy value and an energy gradient are determined for each of a plurality of molecular configurations using an accurate method. A functional form of the semiempirical process is optimized using the determined energy values and energy gradients via multiobjective optimization. The functional form relates one or more parameters to energy values and energy gradients. | 12-18-2008 |
20090024376 | Computer program using particle method - Finite element methods are unsuitable for a dispersed system. Particle methods suitable for a dispersed system are limited in the particle shapes only a sphere that requires many particles to model a complicated shape especially in 3D. Proposed procedures for a particle method are roughly as follows. 1): Judging the existence of the contact between particles as that between mathematically-smooth closed surfaces representing particle shape and size. 2): Assuming an imaginary contact point and an imaginary contact plane the same as when both closed surfaces are reduced with the same scale to touch at one point. 3): Calculating imaginary contact area and imaginary contact stiffness etc. using the above point and plane. Based on these procedures, particle shapes are not limited but smooth. Therefore, a more complicated shaped problem in a dispersed system can be analyzed with less number of particles. Additionally, combined use with finite elements is capable. | 01-22-2009 |
20090112543 | METHOD FOR THE SELECTION OF A SUBSTITUTE COMPONENT FOR A MODIFIED SINGLE PHASE SYSTEM BASED UPON A COMPARISON WITH AT LEAST ONE PREDETERMINED DESIRED PROPERTY OF THE MODIFIED SYSTEM - A material useful as a substitute component for a modified single phase system is selected. The substitute component exhibits a sigma profile that produces a selected property of the modified single phase system having a predetermined desired value. The substitute component is determined by the steps of:
| 04-30-2009 |
20090112544 | METHOD FOR THE SELECTION OF A SUBSTITUTE COMPONENT FOR A SINGLE PHASE SYSTEM BASED UPON A COMPARISON WITH AT LEAST ONE PREDETERMINED PROPERTY OF AN INITIAL SYSTEM - A material useful as a substitute component for a modified single phase system is selected. The substitute component exhibits a sigma profile that produces a predetermined selected property. The substitute component is determined by the steps of: | 04-30-2009 |
20090112545 | METHOD FOR THE SELECTION OF A SUBSTITUTE COMPONENT IN A SINGLE COMPONENT SYSTEM - A material useful as a substitute component for a modified single component system is selected. The substitute component is determined by the steps of:
| 04-30-2009 |
20090112546 | METHOD FOR THE SELECTION OF AN OPERATIVE COMPONENT FOR AMALGAMATING A MULTIPLE PHASE SYSTEM INTO A SINGLE PHASE SYSTEM, DISPERSION OR EMULSION - A material useful as an operative component to effect the combination of at least a first and a second immiscible phase into a single phase system, dispersion or emulsion is selected. The operative component is determined by the steps of:
| 04-30-2009 |
20090157369 | Fast and High-Throughput Search Engine for Materials for Lithium-Ion Batteries Using Quantum Simulations - Provided are methods and systems for determining the structure of a composite or solid solution material for an electrode in lithium-ion batteries. In one embodiment, a method is presented where a building-block database of hypothetical structures containing only one transition metal atom is constructed by use of quantum simulation. Then, a composite model set of structures containing two or more transition metal atoms is constructed by calculating a linear average of parent components from the building-block database of hypothetical structures to determine lattice constants and atomic coordinates of candidates. The composite model set is screened with a local order matrix to subclassify composite models into a subset, such that the composite models share the same property in local transition metal ordering. Still yet, a representative from each subset is selected and a quantum simulation on the representative models is performed to determine the structure of the material. | 06-18-2009 |
20090171642 | METHODS AND SYSTEMS FOR IMPROVING FREE ENERGY ESTIMATION OF FRAGMENTS - Methods and systems for estimating the free energy of molecules from a plurality of fragments are disclosed. A number of poses for each fragment in an unbound state and a sum of the free energy values for each fragment may be determined. A number of acceptable poses for each of a plurality of fragments when bound may also be determined. An entropy loss may be estimated based on at least the number of acceptable poses for each of the plurality of fragments when bound and the number of poses for each fragment in an unbound state. A free energy value may be determined for the plurality of fragments when bound based on the entropy loss. | 07-02-2009 |
20090177455 | Method for animating chemical mechanisms - A method and system for animating a chemical mechanism begins with user selections of an initial chemical structure and an operation to be performed on the chemical structure via a graphical user interface. Based on these selections, an engine determines a resulting modified chemical structure and a chemical mechanism animation. The chemical mechanism animation includes the initial chemical structure, a modified chemical structure and one or more sequential transition frames illustrating a transition between the initial chemical structure and the modified chemical structure. The chemical mechanism is transmitted to a visual display or another readable medium. | 07-09-2009 |
20090234629 | Control and online real time monitoring of purity for fatty acid alkyl ester refinery - The production of fatty acid alkyl esters in a refinery setting is broken into three sections which comprise of: the preprocessing high FFA feedstocks; the transesterification of feedstock into fatty acid alkyl esters and; the purification of the fatty acid alkyl esters. Within each of these sections of the refinery, a system of controls and an on-line, real time series of tests utilizing pH, conductivity, viscosity, near infra red spectroscopy, gas chromatography water content and flash point are utilized to tell a process controller when the product is acceptable to move to the next stage of processing. | 09-17-2009 |
20090287465 | Core Hopping - An optimized compound is derived from a reference compound by replacing its core, or central portion, with a new core. Criteria for accepting a candidate replacement core include said candidate replacement core's ability to connect to the side chains of the reference compound in a chemically reasonable geometry that closely approximates the geometry which said side chains exhibited in the reference compound. The replacement core that substitutes for the core of a reference compound may be extended by linker groups (for example, methylene groups), if said extension improves the achievable alignment of attachment bonds with those of the reference compound over the alignment that could be achieved without the use of linkers. This is done in a single stage, without a combinatorial testing of the number of linkers to be used in the various attachment bonds. | 11-19-2009 |
20090292517 | MOLECULAR DESIGN METHOD AND COMPUTER-READABLE STORAGE MEDIUM - A computer-implemented molecular design method constructs and stores a data structure including an atomic data structure, a bond axis data structure, a molecular data structure, an auxiliary data structure, and an event data structure, with respect to data of a given three-dimensional (3D) molecular structure. A partial structure that is a modifying target is determined using the data structure, based on an atom or bond axis that is specified. A modified 3D molecular structure in which the partial structure has been subjected to a modifying operation is specified. An Undo or Redo operation is performed on the specified modifying operation using the data structure. | 11-26-2009 |
20100042395 | COMPUTER VISUALIZED DRUG INTERACTION INFORMATION RETRIEVAL - Embodiments of the present invention provide a method, system and computer program product for computer visualization of drugs for drug interaction information retrieval. In an embodiment of the invention, a method for computer visualization of drugs for drug interaction information retrieval can be provided. The method can include acquiring imagery of multiple different substances and detecting identifying content in each acquired image to determine an identity of each substance corresponding to each acquired image. The method also can include retrieving drug interaction data for each substance using the determined identity and correlating the drug interaction data for at least one of the substances with at least one other of the substances. Finally, the method can include displaying the correlated drug interaction data. | 02-18-2010 |
20100057421 | AGGREGATE SIMULATION - The present disclosure provides, among other things, a method for generating a simulated aggregate based on one or more input parameters. A test aggregate is constructed and rotated. Stable orientations of the aggregate on a surface are determined. In specific examples, two-dimensional properties are calculated for stable orientations of the test aggregate and stored or displayed. In particular implementations of the method, the test aggregate is constructed through successive monomer addition. | 03-04-2010 |
20100082313 | Optical Lithographic Process Model Calibration - Various implementations of the invention provide methods and apparatus for calibrating models of an optical lithographic process. In various implementations, a complete model of an optical lithographic process may be formed by combining different physical ranges and components describing the optical lithographic process. With various implementations of the invention, an optical lithographic process model may be calibrated by generating and applying a set of test patterns to the optical lithographic process, identifying test patterns and associated measured results that correspond to the discrete components of the optical lithographic model, calibrating the discrete components of the optical lithographic model based on the identified test patterns and measured results, and combining the calibrated components into a complete model. In some implementations of the invention, the discrete components of the optical lithographic model represent different physical effects of the optical lithographic process. Alternately or additionally, with various implementations of the invention the generated test patterns may include test structures sensitive to proximity effects, long-range pattern density, and long-range process non-uniformity. | 04-01-2010 |
20100138205 | STOCHASTIC MOLECULAR BINDING SIMULATION - The invention provides methods of dynamically simulating molecular interactions between a target molecule and a plurality of ligand molecules. The ligand molecules may be presented in the model as a homogeneous set of identical ligands or as a heterogeneous set of different ligands, such as, for example, a set of structural variants of a ligand molecule. Typically, the ligand molecule will be a small organic compound, such as a drug or other small molecule, and the ligand will be a protein or a protein domain, a nucleic acid (i.e., DNA, RNA), or a biomolecular complex of proteins and/or nucleic acid molecules. Unlike all known molecular dynamics simulation methods, the invention provides ligand molecules to the simulation's interaction environment(s) in excess relative to the target molecule. | 06-03-2010 |
20100138206 | METHODS, SYSTEMS, AND COMPUTER PROGRAM PRODUCTS FOR PRODUCING THEORETICAL MASS SPECTRAL FRAGMENTATION PATTERNS OF CHEMICAL STRUCTURES - Methods, systems, and computer program products for generating theoretical mass spectral fragmentation patterns of a chemical structure is provided. The method includes obtaining a description of a chemical structure and generating, from the description, a list of chemical structure information. A binary tree data structure is used to organize the list of chemical structure information. The binary tree data structure may be fragmented by determining, based on a set of predetermined rules, a fragmentation point between two nodes in the binary tree data structure thereby dividing the binary tree data structure into a fragment and a complement. The molecular formula and molecular weight of each fragment is determined. The binary tree data structure is traversed and appropriate fragmentation rules are applied to produce a plurality of theoretical molecular fragments. | 06-03-2010 |
20100161302 | Method For Predicting Petroleum Expulsion - A method for predicting petroleum production is provided. An exemplary embodiment of the method comprises computing a first approximation of an amount of generated petroleum that is retained with a complex organic product using a Threshold and a Maximum Retention value. The exemplary method also comprises revising the first approximation by approximating a process of chemical fractionation using at least one partition factor to create a revised approximation and predicting petroleum production based on the revised approximation. | 06-24-2010 |
20100250219 | METHODS AND SYSTEMS FOR ACCURATE SIMULATION OF SURFACES AND INTERFACES OF FCC METALS - The Lennard-Jones parameters for metals, such as fcc metals, have been developed which are suitable for the simulation of the metals, alloys, and interfaces with water, organic, inorganic, and biological molecules. The models are compatible with common materials-oriented and biomolecular force fields, and can thus be integrated in commercial simulation packages to extend their applicability to any metal-related systems. | 09-30-2010 |
20100280811 | BASELINE MODELING IN CHROMATOGRAPHY - An apparatus and a method of chemical analysis entail acquiring a chromatogram, median filtering the chromatogram to produce a model baseline, smoothing the model baseline to reduce noise, and subtracting the smoothed model baseline from the acquired chromatogram to produce a modified chromatogram having a substantially flat baseline. | 11-04-2010 |
20100312538 | APPARATUS FOR IN SILICO SCREENING, AND METHOD OF IN SILOCO SCREENING - The present invention provides an apparatus including a compound database which has been produced by extracting fingerprints of compound related to plural atoms in a compound for each candidate compound, characterized by extracting the fingerprints of compound of binding compounds that are already known to bind to family proteins having 3-dimensional structure that is identical or similar to that of target protein, together with the 3-dimensional coordinates that have been converted into the coordinate system of the target protein, to produce a fingerprint set of binding compound, and for a candidate compound stored in the compound database, computing the 3-dimensional structure of the candidate compound with respect to the target protein, so that the interaction score based on the root-mean-square deviation of a unit of fingerprint of compound calculated on the basis of the 3-dimensional coordinates of the fingerprint set of binding compound is optimized. | 12-09-2010 |
20110015914 | SPECIAL NUCLEAR MATERIAL SIMULATION DEVICE - An apparatus for simulating special nuclear material is provided. The apparatus typically contains a small quantity of special nuclear material (SNM) in a configuration that simulates a much larger quantity of SNM. Generally the apparatus includes a spherical shell that is formed from an alloy containing a small quantity of highly enriched uranium. Also typically provided is a core of depleted uranium. A spacer, typically aluminum, may be used to separate the depleted uranium from the shell of uranium alloy. A cladding, typically made of titanium, is provided to seal the source. Methods are provided to simulate SNM for testing radiation monitoring portals. Typically the methods use at least one primary SNM spectral line and exclude at least one secondary SNM spectral line. | 01-20-2011 |
20110060580 | LXR LIGAND BINDING DOMAIN (LXR LBD) CRYSTALS - The present invention relates to co-crystals of Liver X receptor beta ligand binding domain (LXRβ-LBD) with agonists and to the three-dimensional X-ray crystal structures derived thereof. | 03-10-2011 |
20110082678 | METHOD OF OPTIMIZING THE INJECTION OF A REACTIVE FLUID INTO A POROUS MEDIUM - The invention is a method of optimizing the injection of a fluid into a porous medium, using modelling the migration of the fluid within the medium having application for oil reservoir development. A reservoir model is constructed. In each cell of this the model, a PNM model representative of the pore network in the cell is constructed. The concentration of the fluid is then determined in each cell by solving the cell-scale reactive transport equation. Fluid concentration modifications at the level of the fluid/rock interface, at the pore scale, are therefore taken into account by means of the PNM models. Corrective coefficients for the reactive transport equation and a law between the permeability of the porous medium and the porosity of the porous medium are thus calculated. Finally, fluid injection is optimized as a function of the concentrations in each cell. | 04-07-2011 |
20110125478 | METHODS AND SYSTEMS FOR DETERMINING LOCALIZED DIELECTRIC PROPERTIES OF A MOLECULE - The present disclosure describes methods, systems and techniques for determining a localized dielectric property of a molecule. A molecular model of at least a portion of the molecule is obtained. The molecular model is partitioned into cavities, and for each of the cavities, the permittivity within the cavity is iteratively determined based on permittivity outside of the cavity and electronic and nuclear polarizability within the cavity. Beneficially, this allows for different permittivities to be determined for different portions of the molecule, and is advantageous over simply assigning a single permittivity to the entire molecule. | 05-26-2011 |
20110166845 | METHOD FOR THE QUALITY ASSESSMENT OF NUCLEIC ACID AMPLIFICATION REACTIONS - The invention relates to a method for the quality assessment of nucleic acid amplification reactions which is based on a mathematical approach for the quality assessment of complete nucleic acid amplification reactions and comprises the following steps: a) Carrying out an amplification reaction for at least one nucleic acid target molecule, b)Collecting time-related data reflecting the course of the amplification reaction, c) Fitting these time-related data with a growth model equation comprising at least one parameter, d) Obtaining, from said fitting process, at least one value for the at least one parameter. | 07-07-2011 |
20110202328 | System for the determination of selective absorbent molecules through predictive correlations - A method for determining absorbent molecules that are effective for the property of acid gas removal from feedstreams comprising a) determining a set of known molecules that are effective for acid gas removal, b) defining descriptive parameters (descriptors) that correlate with the structure of molecules with known acid gas removal, c) assigning a value to each descriptor for each of the known molecules and developing a quantitative structure and property relationship (QSPR), and d) generating molecular structures that will be effective for acid gas removal from the structure and property relationship. | 08-18-2011 |
20110218788 | METHOD AND SYSTEM FOR DETERMINING THE SOLVENT ACCESSIBLE SURFACE AREA AND ITS DERIVATIVES OF A MOLECULE - A computer-readable storage medium encoded with computer-readable program code for causing a computer to perform a molecular dynamics simulation for determining the solvent accessible surface area of a molecule (M) with respect to atomic coordinates, wherein the molecule (M) comprises a plurality of atoms, a sphere (B | 09-08-2011 |
20120130699 | Method of molecular design and synthesis of therapeutic and preventive drugs - Industrial Application: This invention may be used in human and veterinary medicine for the design (creation and synthesis) of therapeutic and preventive drugs that are effective for the treatment of oncological and viral human and animal illnesses and for the design of new medicines. | 05-24-2012 |
20120130700 | METHOD AND SYSTEM OF ESTIMATING THE CROSS-SECTIONAL AREA OF A MOLECULE FOR USE IN THE PREDICTION OF ION MOBILITY - A method of estimating the cross-sectional area of a molecule for use in the prediction of ion mobility gives gas phase interaction radii determination and cross-sectional algorithm computation to provide separation and characterisation of structurally related isomers. More specifically, the invention provides a method of correlating the differences in the molecular structures with differences in anti-cancer activity of pre-determined anti-cancer drugs by utilizing a new algorithm for estimating the cross-sectional area of the molecules of such drugs. | 05-24-2012 |
20120191436 | APPARATUS, METHOD, AND RECORDING-MEDIUM FOR MOLECULAR STRUCTURE CONSTRUCTION AND MOLECULAR STRUCTURE DESIGN - A molecular structure construction assisting apparatus includes a storage unit configured to store a data structure pertaining to a molecular structure, the data structure including at least a molecule data structure including an atom data structure pertaining to an atom, a bond axis data structure pertaining to a bond axis, and a molecule main data structure, an element data structure pertaining to an element of the atom, a display unit configured to display the molecular structure, an operation unit configured to instruct a target atom to be arranged in the molecular structure, a molecular structure design unit configured to derive a hybrid orbital of the target atom and a localized molecular orbital pertaining to a bond formed between the target atom and another atom of the molecular structure by using the data structure. | 07-26-2012 |
20120232875 | SYSTEM AND METHOD FOR SIMULATING OPERATION OF SUBSTRUCTURES OF A CHEMICAL PROCESSING PLANT - A method includes obtaining information defining a superstructure associated with a chemical processing facility. The superstructure includes simulated processing elements representing chemical processing elements within the chemical processing facility. The superstructure also includes flow streams representing flows of material between the chemical processing elements. The method also includes identifying a substructure within the superstructure, where the substructure is associated with active simulated processing elements and active flow streams within the superstructure. The method further includes generating a graphical display identifying the superstructure for presentation on a display. Active and inactive simulated processing elements have different indicia in the graphical display, and active and inactive flow streams have different indicia in the graphical display. | 09-13-2012 |
20120259609 | AUTOMATED, OBJECTIVE AND OPTIMIZED FEATURE SELECTION IN CHEMOMETRIC MODELING (CLUSTER RESOLUTION) - A novel metric, termed cluster resolution, which compares the separation of clusters of data points while simultaneously considering the shapes of the clusters and their relative orientations. This metric, in conjunction with an objective variable ranking metric, allows for the fully-automated determination of the optimal number of variables to be included in a chemometric model of a system. Cluster resolution is based upon considering the minimum distance between (or the extent of overlap of) confidence ellipses constructed around clusters of points representing different classes of objects. In one implementation, PCA was used to classify samples of gasoline based upon their octane rating. The entire GC-MS chromatogram of each sample comprising over 2×10 | 10-11-2012 |
20120271614 | PREPARATION AND OPTIMIZATION OF OXYGENATED GASOLINES - A process for controlling the composition of an xBOB so that the xBOB will yield an oxygenate-containing gasoline which precisely meets desired specifications when mixed with the desired amount of oxygenate. The process involves blending a plurality of blendstocks to produce an xBOB, withdrawing a sample of the xBOB, obtaining spectroscopic measurements for the sample, applying mathematical models that were based on correlation of xBOB spectra to associated oxygenate-containing gasoline properties, to predict laboratory analysis results for oxygenate-containing gasoline properties, and using the analysis results to control and optimize the blending process. | 10-25-2012 |
20120290280 | METHOD AND APPARATUS FOR REDUCING CHEMICAL REACTION MECHANISMS - Method and apparatus for reducing chemical reaction mechanisms are disclosed. A method comprises obtaining data for one or more chemical species in a chemical reaction model from a database, the database including properties of the one or more chemical species; grouping the chemical species in a chemical reaction model into one or more isomer groups according to molecular properties of the chemical species; assigning a representative isomer to at least one isomer group; replacing, in one or more chemical reaction equations of the chemical reaction model, one or more groups of chemical species with a corresponding representative isomer; and executing the chemical reaction model by an apparatus to determine results. | 11-15-2012 |
20120330636 | Method for Characterising Three-Dimensional Objects - The invention relates to a method for characterising three-dimensional objects, including steps comprising: i) generating a three-dimensional reconstruction of a three-dimensional object; ii) generating a mesh of the object, said mesh being made up of points connected two-by-two by a ridge; iii) characterising the points and/or faces of the mesh of the object according to the statuses of remarkable properties at said points; iv) splitting the object into contiguous three-dimensional regions based on the mesh and the characterisation of the points thereof; v) creating a database of regions that represent objects of an environment; and/or vi) screening a region on a database in order to find objects that contain similar and/or complementary regions; and/or vii) inferring functions of the objects according to similarities in the regions thereof; and/or viii) inferring interactions between objects by complementarity of the regions thereof; and/or ix) specifying the frequency of a region in an environment. | 12-27-2012 |
20130035923 | Methods Of Modeling Physical Properties Of Chemical Mixtures And Articles Of Use - Included are methods for modeling at least one physical property of a mixture of at least two chemical species. One or more chemical species of the mixture are approximated or represented by at least one conceptual segment. The conceptual segments are then used to compute at least one physical property of the mixture. An analysis of the computed physical properties forms a model of at least one physical property of the mixture. Also included are computer program products and computer systems for implementing the modeling methods. | 02-07-2013 |
20130138415 | METHOD AND MODEL FOR MONITORING PRETREATMENT PROCESS OF LOW-K BLOCK LAYER - The present invention provides a method and model for monitoring the pretreatment process of a low-k block layer. The method comprises measuring film parameters of the film formed on the silicon substrate after applying the pretreatment process for different time periods; creating a statistical process control curve according to the film parameters; setting a SPC control limit; determining the pretreatment process normal when the data point of measurement in the SPC curve is within the control limit while determining the pretreatment process abnormal when the data point of measurement in the SPC curve exceeds the control limit. According to the present invention, the failure of the pretreatment process can be prevented to improve the product reliability and stability. | 05-30-2013 |
20130185044 | Method of Characterizing Chemical Composition Of Crude Oil For Petroleum Processing - A computer method of characterizing chemical composition of crude oil and crude oil blends, includes determining respective segment type and segment number range of selected classes of hydrocarbon constituent molecules based on physical and chemical property data on each class of hydrocarbon constituent molecules and on crude oil physical and chemical property data. The method determines relative ratio of each class of hydrocarbon constituent molecules that forms a chemical composition representative of the subject crude oil, and therefrom characterizes chemical composition of the subject crude oil. The method/system displays to an end-user, the characterized chemical composition of the subject crude oil. Based on the identified distribution functions and the relative ratio of each class of hydrocarbon constituent molecules, the method estimates chemical composition of the crude oil. Estimates of physical and chemical properties of the crude oil are then based on the estimated chemical composition. | 07-18-2013 |
20130226550 | SYSTEMS AND METHODS FOR MODELING COMPOUND FORMULATIONS - Systems and methods for modeling a compound formulation are provided. In one implementation, a method consistent with the disclosure comprises receiving compound parameters including an excipient parameter identifying an excipient combination to be used in developing the compound formulation and a water concentration parameter identifying a water concentration to be used in diluting the excipient combination; storing, in a database, formulation data associated with a plurality of excipient combinations and solubility data associated with a plurality of pharmaceutical ingredients dissolved in the respective excipient combinations; transforming the formulation data and the solubility data into a formulation model space, where points in the formulation model space reflect compositions of the identified excipient combination; and generating a compound formulation model based on the formulation model space, where the compound formulation model graphically identifies one or more compositions of the identified excipient combination that satisfy the compound parameters. | 08-29-2013 |
20130297276 | METHOD AND APPARATUS FOR FINDING CANDIDATE FROM DATA MEASURED BY SENSOR - There is provided an apparatus including; an interface that receives a first measured data set measured by a FAIMS and first environment information indicating the measurement environment of the first measured data set; a generation unit that generates a plurality of virtual data sets by converting a plurality of existing data sets from a database using conditions controlled according to the first environment information; and an output unit that selects and outputs at least one candidate that is close to the first measured data set from a provisional group including the plurality of virtual data sets. | 11-07-2013 |
20130317801 | Reactor With Reactor Head and Integrated Valve - A reactor with minimal dead volume especially suited to reverse-flow applications comprises: a) a reactor body; b) a first head engaged with said reactor body; c) a first conduit extending from outside said head to at least partially through said head; and d) a first valve in flow communication with said first conduit controlling fluid flow along a flow path extending from the first valve and through the reactor body. The reactor is especially suited for use in a process for rapid stream-switching of at least two streams in a reverse-flow reactor. | 11-28-2013 |
20140032198 | APPLICATION OF MULTIDIMENSIONAL MATRIX FOR DRUG MOLECULAS DESIGN AND THE METHODOLOGIES FOR DRUG MOLECULAR DESIGN - The present invention relates to the application of multidimensional matrix for drug design and the methodology for drug design, which for the first time introduces the concept of matrix optimization in mathematics to the design of drugs and the relevant molecules. The present invention uses multidimensional matrix to analyze the permutation and combination of factors that affect the chemical structures and properties of drugs, and classifies and compares the huge amounts of factors need to be considered in the drug discovery according to certain features, thus utilizes fewer number of variables to represent the huge number of variable factors to specifically obtain chemical structures for effective drugs and improves the physicochemical properties of the compounds. By structural comparison of the results with the experimental data of known drugs or compounds in all stages of drug discovery, the present invention further optimizes the molecular chemical structure of drugs and significantly increases the specificity and efficiency of drug design, and significantly increases the efficiency of synthesis. | 01-30-2014 |
20140046643 | BLOCK DIAGRAM EXPLORER IN A METHOD AND APPARATUS FOR INTEGRATED MODELING, SIMULATION AND ANALYSIS OF CHEMICAL AND BIOLOGICAL SYSTEMS - A system for modeling, simulating and analyzing chemical and biochemical reactions includes a modeling environment for constructing a model of a chemical or biochemical system comprising a plurality of chemical reactions. The system also includes a simulation engine accepting as input said constructed model of the chemical or biochemical system and generating as output an expected result. The modeling environment includes a block diagram explorer for displaying a block diagram in a graphical user interface describing the system as a hierarchical network of interconnected blocks. Each block represents a species participating one of the chemical reactions or one of said chemical reactions in the system. The block diagram explorer allows for a user to manipulate and modify the graphical parameters of the block diagram representation to provide insight into the functionality and operation of the system being modeled. | 02-13-2014 |
20140257783 | SIMULATION MODEL GENERATION METHOD FOR FILLER MIXED MATERIAL - In the present invention, a simulation model for a filler mixed material is generated easily and in a short time using a computer. The present invention is a method for generating, using a computer, a filler mixed material simulation model in which a filler is dispersed and mixed in a matrix, wherein the method is characterized by comprising the following: a step (S | 09-11-2014 |
20140343914 | SYSTEMS AND METHODS FOR CREATING A MODEL OF COMPOSITION FOR A COMPOSITE FORMED BY COMBINING A PLURALITY OF HYDROCARBON STREAMS - Systems and methods for creating a model of composition for a current composite created by combining a plurality of hydrocarbon streams. The method comprises receiving at least one primary data value related to the current composite, associating the at least one primary data value with a profile of the current composite, selecting a modeling scenario for the current composite using a hierarchy of modeling scenarios, and creating a model of composition for the current composite using at least one processor, The modeling scenario is selected based at least in part on a collection of primary data values associated with the profile of the current composite. The model of composition is created based at least in part on the modeling scenario and the collection of primary data values associated with the profile of the current composite. Systems of creating the model of composition are also disclosed. | 11-20-2014 |
20140365195 | SYSTEM AND METHOD FOR MONITORING A PROCESS - A system for monitoring a process determined by a set of process data in a multidimensional process data domain pertaining to process input-output data, the system comprising: means for acquiring a plurality of historic process data sets; means for obtaining a transformation from the multidimensional process data domain to a model data domain of lower dimension by performing multivariate data analysis; and means for transforming a current process data set to a model data set to monitor the process. | 12-11-2014 |
20150025871 | Method for Aligning Molecules in Three Dimensions Based Upon Their Correspondence To An Exemplary Template Molecule for Use In Performing 3D QSAR Analyses - A computerized procedure for aligning molecules for use in CoMFA or other 3D QSAR methodologies does not rely on fragmentation of the molecules instead, aligning molecules based upon comparison to identified template molecules. | 01-22-2015 |
20160004844 | COMPUTER PRODUCT, COMPOUND DESIGN APPARATUS, AND COMPOUND DESIGN METHOD - A non-transitory, computer-readable recording medium storing therein a compound design program causing a computer to execute a process that includes disposing a virtual single atom at a position that does not collide with a protein, a fragment, or a virtual single atom disposed on a simulation space; forming a bond when an interatomic distance and an angle formed by the disposed virtual single atom with an atom in the fragment or another virtual single atom are within predetermined ranges for bond length and bond angle; and executing a cyclization process when a set of three contiguous atoms including a virtual single atom forming a bond satisfies a cyclization condition under which a chemically proper ring may be formed when a virtual single atom is added to the three atoms. | 01-07-2016 |
20160103979 | METHODS AND APPARATUS FOR IN SILICO PREDICTION OF CHEMICAL REACTIONS - Provided are a method and apparatus for designing and processing a rule pipeline for in silico prediction of chemical reactions. The method includes designing a rule pipeline from at least one rule for chemical conversion and processing at least one input molecule by using the designed rule pipeline to predict a chemical reaction based on a processing result of the processing. | 04-14-2016 |
20160140324 | DYNAMICALLY INFERRING VARIABLE DIMENSIONS IN USER-ADDED EQUATIONS - A processor executable method, system, and computer-readable media expedite the process of entering equations for use in developing simulations of chemical processes. The process of entering equations is expedited by dynamically inferring the dimensions of variables. The process infers the dimensions of all variables in user-added equations, and infers the dimensions of each variable in a user-added equation sequentially. The process automatically creates variables with unassigned dimensions in response to indications, such as inputs from a user, to declare new equations. The process assigns dimensions to variables based on relations between variables, such as logical relations between the dimensions of variables. | 05-19-2016 |
20160162664 | Method To Represent Metal Content In Crude Oils, Reactor Feedstocks, And Reactor Products - A computer-implemented method of characterizing metal content and chemical composition of crude oil, including determining at least one respective organometallic class and subclass derived from physical and chemical property data for each organometallic class and crude oil physical and chemical property data and at least one segment type and segment number range of the segment type bound to each organometallic subclass. The method determines a relative ratio of each organometallic class and subclass that forms a chemical composition representative of the given crude oil, such that the determined relative ratio and the determined respective organometallic class and subclass, segment type, and segment number range form a characterization of the metal content and the chemical composition of the given crude oil, resulting in a display, as output to an end-user, of the formed characterization of the metal content and the chemical composition of the given crude oil. | 06-09-2016 |
20160379140 | WEIGHT BENEFIT EVALUATOR FOR TRAINING DATA - Technologies are generally described for methods and systems effective to determine a weight benefit associated with application of weights to training data in a machine learning environment. In an example, a device may determine a first function based on the training data, where the training data includes training inputs and training labels. The device may determine a second function based on weighted training data, which is based on application of weights to the training data. The device may determine a third function based on target data, where the target data is generated based on a target function. The target data may include target labels different from the training labels. The device may determine a fourth function based on weighted target data, which is a result of application of weights to the target data. The device may determine the weight benefit based on the first, second, third, and fourth functions. | 12-29-2016 |