Chemical Patents (Class 703/12)
  • Publication number: 20130035923
    Abstract: 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.
    Type: Application
    Filed: October 11, 2012
    Publication date: February 7, 2013
    Applicant: Aspen Technology, Inc.
    Inventor: Aspen Technology, Inc.
  • Patent number: 8370076
    Abstract: In the present invention the NonRandom Two-Liquid segment activity coefficient model system of the parent application is extended for computation of ionic activity coefficients and solubilities of electrolytes, organic and inorganic, in common solvents and solvent mixtures. The invention method and system may be applied to the chemical and/or pharmaceutical design process. In addition to the three types of molecular parameters defined for organic nonelectrolytes, i.e., hydrophobicity X, polarity Y, and hydrophilicity Z, an electrolyte parameter, E, is introduced to characterize both local and long-range ion-ion and ion-molecule interactions attributed to ionized segments of electrolytes. Successful representations of mean ionic activity coefficients and solubilities of electrolytes, inorganic and organic, in aqueous and nonaqueous solvents are presented.
    Type: Grant
    Filed: August 19, 2010
    Date of Patent: February 5, 2013
    Assignee: Aspen Technology, Inc.
    Inventors: Chau-Chyun Chen, Yuhua Song
  • Patent number: 8370077
    Abstract: A system for optimizing a patient's insulin dosage regimen over time, comprising at least a first memory for storing data inputs corresponding at least to one or more components in a patient's present insulin dosage regimen, and data inputs corresponding at least to the patient's blood-glucose-level measurements determined at a plurality of times, and a processor operatively connected to the at least first memory. The processor is programmed at least to determine from the data inputs corresponding to the patient's blood-glucose-level measurements determined at a plurality of times whether and by how much to vary at least one of the one or more components in the patient's present insulin dosage regimen in order to maintain the patient's future blood-glucose-level measurements within a predefined range.
    Type: Grant
    Filed: October 3, 2011
    Date of Patent: February 5, 2013
    Assignee: Hygieia, Inc.
    Inventors: Eran Bashan, Israel Hodish
  • Patent number: 8359184
    Abstract: A method, program and computer system for changing scale of reservoir model permeabilities (for example a hydrocarbon reservoir) are provided. Mini-models of reservoirs are defined (S100) with a number of meshes and cells in these meshes. For each model mesh, a scaling of the permeability values KH of the meshes is carried out (S400-800) via a mean power formula KH?H??kHi?H relating the mesh permeability KH to the local permeabilities kH,i of the cells. According to the invention, the power coefficient ?H appearing therein is analytically modified, relatively to its expression given by the Noetinger-Haas relationship, in order to correct a non-ergodicity bias.
    Type: Grant
    Filed: July 9, 2008
    Date of Patent: January 22, 2013
    Assignee: Total S.A.
    Inventor: Gérard Massonnat
  • Patent number: 8352228
    Abstract: A method for predicting petroleum production is provided. An exemplary embodiment of The computer-implemented 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.
    Type: Grant
    Filed: October 1, 2009
    Date of Patent: January 8, 2013
    Assignee: ExxonMobil Upstream Research Company
    Inventors: Clifford C. Walters, Howard Freund, Simon R. Kelemen, Mehmet Deniz Ertas, William Symington
  • Patent number: 8346525
    Abstract: 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.
    Type: Grant
    Filed: January 11, 2010
    Date of Patent: January 1, 2013
    Assignee: Aspen Technology, Inc.
    Inventors: Chau-Chyun Chen, Yuhua Song
  • Publication number: 20120330632
    Abstract: Disclosed is a method and system for prediction of an optimized crystal structure using an evolutionary algorithm that includes inputting characterization information of a chemical structure and input parameters, generating a first generation of crystal structures from the characterization information using symmetrical initialization, optimizing the chemical structure of the first generation of crystal structures according to the input parameters, inputting the optimized first generation of crystal structures into a niching algorithm, producing a child group of crystal structures from the parent group of crystal structures using a variation operator, and adding the child group of crystal structures to an optimal group of crystal structures to form a next generation, with the niching algorithm selecting an optimal group of crystal structures and a parent group of crystal structures from the first generation of crystal structures.
    Type: Application
    Filed: June 27, 2012
    Publication date: December 27, 2012
    Applicant: The Research Foundation of State University of New York
    Inventors: Artem R. OGANOV, Andriy O. LYAKHOV, Qiang ZHU
  • Publication number: 20120330636
    Abstract: 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.
    Type: Application
    Filed: July 26, 2010
    Publication date: December 27, 2012
    Applicant: BIONEXT S.A.
    Inventor: Laurent Philippe Albou
  • Patent number: 8315818
    Abstract: The present invention provides methods, systems, and code for accurately classifying whether a sample from an individual is associated with inflammatory bowel disease (IBD) or a clinical subtype thereof. In particular, the present invention is useful for classifying a sample from an individual as an IBD sample using a statistical algorithm and/or empirical data. The present invention is also useful for differentiating between a clinical subtype of IBD such as Crohn's disease (CD) and ulcerative colitis (UC) using a statistical algorithm and/or empirical data. Thus, the present invention provides an accurate diagnostic prediction of IBD or a clinical subtype thereof and prognostic information useful for guiding treatment decisions.
    Type: Grant
    Filed: December 10, 2010
    Date of Patent: November 20, 2012
    Assignee: Nestec S.A.
    Inventors: Augusto Lois, Bruce Neri
  • Patent number: 8315842
    Abstract: A computer system and method of modeling a crystallization process includes representing a plurality of crystals in a solution by different subsets of the plurality, tracking increase of the respective characteristic length of each crystal group, and determining a crystal size distribution to output a model to a user. Each subset forms a respective crystal group characterized by group attributes of (i) a number of crystals and (ii) a characteristic length. Additionally, the system and method track generation of new crystal groups generated by seeding, nucleation and/or breakage.
    Type: Grant
    Filed: September 10, 2008
    Date of Patent: November 20, 2012
    Assignee: Aspen Technology, Inc.
    Inventors: Chau-Chyun Chen, Xiang He, Selim Anavi
  • Publication number: 20120290280
    Abstract: 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.
    Type: Application
    Filed: April 13, 2012
    Publication date: November 15, 2012
    Applicant: REACTION DESIGN LLC
    Inventors: Chitralkumar V. Naik, Cheng Wang
  • Patent number: 8311784
    Abstract: Provided is a method of designing a coaxial dual-tube type hot gas duct for a very-high-temperature reactor. When determining the outer diameter of an inner tube and the inner diameter of a pressure tube, both of which defines an annular part of the hot gas duct having a dual-tube shape, one selected from hydraulic heads, flow rates, and hydraulic heads of very-high-temperature helium gas flowing to a very-high-temperature region and low-temperature helium gas flowing to a low-temperature region is taken into consideration as well as is a relation of about heat balance model, so that it is possible to minimize flow induced vibrations caused by the flow of a fluid.
    Type: Grant
    Filed: March 3, 2009
    Date of Patent: November 13, 2012
    Assignee: Korea Atomic Energy Research Institute
    Inventors: Kee-Nam Song, Yong-Wan Kim, Jong-Wha Chang, Won-Jae Lee
  • Publication number: 20120271614
    Abstract: 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.
    Type: Application
    Filed: July 3, 2012
    Publication date: October 25, 2012
    Applicant: PHILLIPS 66 COMPANY
    Inventors: David W. Carpenter, David S. Seiver, James W. Holbert, Yi-Ming Chen, Christopher J. LaFrancois
  • Patent number: 8296107
    Abstract: A constrained non-linear approximator for empirical process control is disclosed. The approximator constrains the behavior of the derivative of a subject empirical model without adversely affecting the ability of the model to represent generic non-linear relationships. There are three stages to developing the constrained non-linear approximator. The first stage is the specification of the general shape of the gain trajectory or base non-linear function which is specified graphically, algebraically or generically and is used as the basis for transfer functions used in the second stage. The second stage of the invention is the interconnection of the transfer functions to allow non-linear approximation. The final stage of the invention is the constrained optimization of the model coefficients such that the general shape of the input/output mappings (and their corresponding derivatives) are conserved.
    Type: Grant
    Filed: November 10, 2009
    Date of Patent: October 23, 2012
    Assignee: Aspen Technology, Inc.
    Inventors: Paul Turner, John P. Guiver, Brian Lines, S. Steven Treiber
  • Publication number: 20120259609
    Abstract: 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 2×106 variables was considered. These variables were ranked by ANOVA and then a forward selection approach was used to find the optimal number of variables for inclusion. In this implementation, a model having 2761 variables was found to be optimal.
    Type: Application
    Filed: December 15, 2010
    Publication date: October 11, 2012
    Applicant: THE GOVERNORS OF THE UNIVERSITY OF ALBERTA
    Inventors: James Harynuk, Nikolai Sinkov
  • Patent number: 8285523
    Abstract: A system for modeling chemical reactions using analog or hybrid-analog-digital electronic circuits. The system exploits similarities between the kinetic rates of chemical reaction and the rates governing current flow in electronic devices such as bipolar junction transistors (BJTs) and metal oxide semiconductor field effect transistors (MOSFETs) operating at subthreshold conditions. These devices, which accurately model the stochastics of chemical processes, can be networked into large arrays to model chemical reaction networks, including biochemical reactions and genetic processes such as activation, induction, transcription, and translation.
    Type: Grant
    Filed: October 7, 2009
    Date of Patent: October 9, 2012
    Assignee: Massachusetts Institute of Technology
    Inventors: Soumyajit Mandal, Rahul Sarpeshkar
  • Patent number: 8280699
    Abstract: A molecular simulation method that acquires physical properties or physical quantities of a predetermined shape using simulation, including arranging atoms in the predetermined shape, acquiring interatomic potential based on positions of the arranged atoms, and carrying out a molecular dynamics calculation based on the acquired interatomic potential, and acquiring the physical properties or the physical quantities.
    Type: Grant
    Filed: May 16, 2008
    Date of Patent: October 2, 2012
    Assignee: Sumitomo Heavy Industries, Ltd.
    Inventors: Daiji Ichishima, Yoshitaka Ohnishi
  • Patent number: 8275595
    Abstract: The invention features a method of generating an immunogenic compound with the ability to induce an immune response to a molecule produced by a pathogenic agent, e.g., a infectious agent or a tumor cell. Also included in the invention are an immunogenic compound generated by the method of the invention and a method of inducing an immune response in a mammal that involves administering the immunogenic compound to the mammal.
    Type: Grant
    Filed: August 8, 2002
    Date of Patent: September 25, 2012
    Assignee: Dana-Farber Cancer Institute, Inc.
    Inventors: Ellis L. Reinherz, Mikyung Kim, Pedro Reche, Jiahuai Wang
  • Publication number: 20120237856
    Abstract: The invention relates to a method for selecting compounds which can be used as additives in photopolymer formulations for producing light holographic media, and to photopolymer formulations which contain at least one softener which are selected according to the claimed method. The invention also relates to the use of photopolymer formulations for producing holographic media.
    Type: Application
    Filed: November 2, 2010
    Publication date: September 20, 2012
    Applicant: Bayer Intellectual Property GmbH
    Inventors: Thomas Rölle, Friedrich-Karl Bruder, Thomas Fäcke, Marc-Stephan Weiser, Dennis Hönel, Christian Diedrich
  • Patent number: 8271251
    Abstract: There is provided a high throughput automated single molecule image collection and processing system that requires minimal initial user input. The unique features embodied in the present disclosure allow automated collection and initial processing of optical images of single molecules and their assemblies. Correct focus may be automatically maintained while images are collected. Uneven illumination in fluorescence microscopy is accounted for, and an overall robust imaging operation is provided yielding individual images prepared for further processing in external systems. Embodiments described herein are useful in studies of any macromolecules such as DNA, RNA, peptides and proteins. The automated image collection and processing system and method of same may be implemented and deployed over a computer network, and may be ergonomically optimized to facilitate user interaction.
    Type: Grant
    Filed: February 9, 2005
    Date of Patent: September 18, 2012
    Assignee: Wisconsin Alumni Research Foundation
    Inventors: David Charles Schwartz, Rodney Runnheim, Daniel Forrest
  • Patent number: 8271202
    Abstract: Modified host bio-data includes biogenetic modeling, sequence engineering, material manufacturing, gene therapy, embedded sensing, programmable operation, tissue scaffolding, clinical trials, contamination checks, and host monitoring. Bio-data are managed for device malfunction or infectious release. Genetically programmable finite state module having partitions or multi-cavity may be accessed for embedded host biometric application. Electronic computer or functionally equivalent system or distributed systems for processing digital data serves to manage modified host data. Unique host identifier and modification indication are stored or accessed in authenticated manner. Modification may be structural tissue regeneration or genetic therapy.
    Type: Grant
    Filed: October 26, 2006
    Date of Patent: September 18, 2012
    Inventor: Dennis S. Fernandez
  • Publication number: 20120232875
    Abstract: 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.
    Type: Application
    Filed: March 8, 2011
    Publication date: September 13, 2012
    Applicant: Honeywell International Inc.
    Inventor: Brian M. Devereux
  • Patent number: 8249748
    Abstract: The present invention relates generally to polyolefin production and to reducing volatile organic content (VOC) associated with the polyolefin. Techniques include the construction and implementation of a purge column model to calculate or estimate the VOC content in the polyolefin exiting the purge column. The techniques facilitate the design and operation of the polyolefin manufacturing process.
    Type: Grant
    Filed: April 25, 2011
    Date of Patent: August 21, 2012
    Assignee: Chevron Phillips Chemical Company LP
    Inventor: Timothy O. Odi
  • Patent number: 8244505
    Abstract: A method of predicting a nitrogen oxide (NOx) emission rate of a non-continuous, natural gas-fired boiler is presented. The method includes: calculating a correlation of the NOx emission rate to a measured fuel flow rate and a sampled oxygen (O2) concentration based on a plurality of sampled NOx emission concentrations, measured fuel flow rates, and sampled (O2) concentrations during operation of the non-continuous, natural gas-fired boiler using a computing device; calculating a predicted NOx emission rate based on the correlation with the measured fuel flow rate and the sampled O2 concentration using the computing device; and providing the predicted NOx emission rate for use by a user.
    Type: Grant
    Filed: November 5, 2009
    Date of Patent: August 14, 2012
    Assignee: General Electric Company
    Inventors: Christopher Damien Headley, Brian Stephen Noel
  • Patent number: 8239176
    Abstract: A simulation of a multiplication process includes tracing histories of a plurality of carriers, increasing a weight factor of a carrier to simulate a multiplication of the carrier, and summing the number of the plurality of carriers. Each of the plurality of carriers is multiplied by its respective weight factor.
    Type: Grant
    Filed: February 13, 2009
    Date of Patent: August 7, 2012
    Inventor: Feng Ma
  • Publication number: 20120191436
    Abstract: 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.
    Type: Application
    Filed: January 24, 2012
    Publication date: July 26, 2012
    Applicant: FUJITSU LIMITED
    Inventors: Hiroyuki SATO, Azuma Matsuura
  • Patent number: 8219373
    Abstract: A system and method for generating a model for simulating systems of reacting species comprising receiving a plurality of reaction formulas, determining a reaction rate expression for each of the received reaction formulas, and generating a model for simulating systems of reacting species using the received reaction formulas and the determined reaction rate expressions. The invention further relates to pruning the reaction list to deactivate one or more reactions in the reaction list based on one or more criteria, such as threshold criteria. A graphical user interface may also be used in connection with the present invention in various ways. An output based on the generated model may be displayed, wherein the output displays the composition and temperature dependence of the system of reacting species. Material and energy balances may also be generated for the reacting species as input to a solver of partial differential equations.
    Type: Grant
    Filed: August 19, 2005
    Date of Patent: July 10, 2012
    Assignee: Comsol AB
    Inventors: Eduardo Fontes, Henrik von Schenck, Ottmar Raeymaeckers, Phillip Byrne, Lars Langemyr, Michael Frenklach
  • Patent number: 8191632
    Abstract: Subterranean formation treatment methods incorporating a rheology model which enables prediction of fluid rheology properties during a treatment operation, where the foundation of the model is a description of the reaction chemistry which describes how the number of crosslinks and broken polymer linkages develops in time under the influence of crosslinkers, breakers, and/or thermally induced effects and pressure effects. In one aspect, when used as a tool for simulating the fluid viscosity, the model can help optimizing the fluid design and optional breaker schedule for a hydraulic fracturing treatment.
    Type: Grant
    Filed: August 3, 2010
    Date of Patent: June 5, 2012
    Assignee: Schlumberger Technology Corporation
    Inventors: Thomas Lindvig, Murtaza Ziauddin, Michael D. Parris
  • Patent number: 8192685
    Abstract: As an elegant solution for minimizing false positives returned by a sensor tuned to an analyte molecule, filters constructed of carbon nanotubes are positioned relative to the sensor to limit the sensor to being exposed to molecules within a defined range of sizes, with too-big molecules being excluded from reaching the sensor by one filter, and too-small molecules being pumped out through another, finer filter before the sensor is operated.
    Type: Grant
    Filed: March 13, 2009
    Date of Patent: June 5, 2012
    Assignee: Advanced Concepts and Technologies International, L.L.C.
    Inventor: Stephen J. Lukasik
  • Publication number: 20120130691
    Abstract: Methods and systems for predicting lithium battery properties are presented. In one embodiment, a method includes an operation for creating an equivalent circuit of a battery cell, where the equivalent circuit includes a cathode equivalent circuit and a remainder equivalent circuit. Further, parameters for the cathode equivalent circuit are calculated using Quantum Mechanical (QM) simulation. Also included in the method are operations for obtaining parameters for the remainder equivalent circuit via experimentation, and for calculating the lithium battery properties using the equivalent circuit.
    Type: Application
    Filed: November 23, 2010
    Publication date: May 24, 2012
    Applicant: Nanoexa Corporation
    Inventors: Jun LI, Deepak Srivastava, Sang Yang
  • Publication number: 20120130699
    Abstract: 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. Summary of the Invention: A new method of design and synthesis of therapeutic and preventive drugs in which a biopolymer target (protein, DNA, RNA, or a mixture of these) is used, and in the capacity of a ligand, the same biopolymer target is used, which is cut into oligomer fragments (nucleases, synthetic nucleases, and proteases); the fragments are modified through changing their charges to the opposite charge (acylation of anhydrides of dicarbonate acids or alkylation with halogen-carbonic acids). Also in the capacity of a ligand, the same biopolymer target is used, which is modified by partially changing the molecules' charges to the opposite with the creation of supramolecular biopolymer assemblies.
    Type: Application
    Filed: February 1, 2011
    Publication date: May 24, 2012
    Inventors: Artur Martynov, Boris S. Farber, Sonya Sophya Farber
  • Publication number: 20120130700
    Abstract: 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.
    Type: Application
    Filed: April 15, 2010
    Publication date: May 24, 2012
    Applicant: MICROMASS UK LIMITED
    Inventors: Keith George Richardson, Iain David Grant Campuzano
  • Patent number: 8185217
    Abstract: An MPC adaptation and tuning technique integrates feedback control performance better than methods commonly used today in MPC type controllers, resulting in an MPC adaptation/tuning technique that performs better than traditional MPC techniques in the presence of process model mismatch. The MPC controller performance is enhanced by adding a controller adaptation/tuning unit to an MPC controller, which adaptation/tuning unit implements an optimization routine to determine the best or most optimal set of controller design and/or tuning parameters to use within the MPC controller during on-line process control in the presence of a specific amount of model mismatch or a range of model mismatch.
    Type: Grant
    Filed: January 30, 2009
    Date of Patent: May 22, 2012
    Assignee: Fisher-Rosemount Systems, Inc.
    Inventor: Dirk Thiele
  • Patent number: 8180617
    Abstract: Computer-based computational tools for use in determining spatial charge distributions for biological systems that include one or more biological membranes are provided. At least one of the biological membrane includes at least two regions having different electrical properties, e.g., the biological membrane can include a pore having a higher conductivity than the surrounding bulk membrane. In other cases, the membrane can include non-active and active regions, with conservative fields acting at the non-active regions and a combination of conservative and non-conservative fields acting at the active regions. The non-conservative fields can, for example, originate from differences in ionic concentrations of the type which generate Nernst potential differences across membranes. Using the computer-based computational tools, charge distributions not previously known to exist have been discovered, e.g., ring-shaped charge distributions in the vicinity of an active pore.
    Type: Grant
    Filed: March 13, 2009
    Date of Patent: May 15, 2012
    Inventor: Maurice M. Klee
  • Patent number: 8175843
    Abstract: Computer-implemented methods for statistical analysis and summarization of a stability study on a pharmaceutical product using of a macro integrated into statistical analysis software. The method includes inputting and summarizing data observed for a stability study on a pharmaceutical product, statistically analyzing the data, including using at least one regression function to characterize the time-response relationship of at least one stability response variable, to estimate a shelf life of the pharmaceutical product or confirm the shelf life of an existing pharmaceutical product, and providing standardized output data and graphical presentations of observed stability response data. Also, a computer loaded with a general statistical analysis software and a macro integrated with the software such that the computer is capable of performing these computer-implemented methods using the software and macro.
    Type: Grant
    Filed: November 14, 2008
    Date of Patent: May 8, 2012
    Assignee: Boehringer Ingelheim Pharma GmbH & Co. KG
    Inventors: Rene Kubiak, James Schwenke, Volker Krzykalla, Hans-Juergen Lomp, Cornelia Schepers
  • Patent number: 8170853
    Abstract: A steel volume is modeled in a computer by means of a plurality of volume elements. The state of the steel volume at a given time comprises, for each volume element, characteristic quantities of an enthalpy existing at said time in the respective volume element and percentages, in which the steel is available in the respective volume element at the time in austenite, ferrite and cementite phases. For at least one volume element, the computer determines the time gradient of the characteristic quantities by resolving thermal conductivity and phase transition equations. One of the characteristic quantities is a locally invariable mean interstitial element concentration within the volume element in the austenite phase thereof.
    Type: Grant
    Filed: July 13, 2006
    Date of Patent: May 1, 2012
    Assignee: Siemens Aktiengesellschaft
    Inventors: Klaus Franz, Matthias Kurz, Klaus Weinzierl
  • Patent number: 8165860
    Abstract: A system for thermodynamic modeling is provided. The system comprises a computer having a processor, a thermodynamic process simulation application, and a thermodynamic equation of state application. When executed by the processor, the thermodynamic equation of state application determines a density root based on a first and second point of departure from an equation of state and based on a first and a second extrapolation equation. The first departure point satisfies the equation ? P ? ? = ? ? P ? + ? . The second departure point satisfies the equation ? ? ( ? P ? ? - R ) + ( 1 - ? ) ? ( ? P ? ? ) ? | dp ? ? 1 = 0. The density root is determined as a pseudo-density in a phase two when the specified pressure is greater than the second departure point pressure and in a phase one when the specified pressure is less than the first departure point pressure.
    Type: Grant
    Filed: August 25, 2009
    Date of Patent: April 24, 2012
    Assignee: Invensys Systems, Inc
    Inventors: Gang Xu, David Bluck, David J. Van Peursem, Ian H. Boys
  • Patent number: 8163338
    Abstract: 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 >T?S, where T is a reaction temperature and ?S is the reaction entropy change and the bond within a ligand, where (ligand bond)>(metal atom and ligand bond).
    Type: Grant
    Filed: February 14, 2008
    Date of Patent: April 24, 2012
    Assignees: The Board of Trustees of the Leland Stanford Junior University, Honda Motor Co., Ltd
    Inventors: Timothy P. Holme, Friedrich B. Prinz, Masayuki Sugawara
  • Publication number: 20120095731
    Abstract: The present invention provides a method for analyzing growth of void of resin in a porous material which comprising the steps of inputting data of the shape of a porous material filled with a resin material, and dividing the shape of the porous material into three-dimensional solid elements; inputting physical properties of the porous material, and boundary conditions including a pressure that is applied to the porous material; obtaining a resin-density distribution in the porous material through fluid analysis using a database obtained by experimentally measuring in advance a temporal change in a volume of gas generated from the resin material and porous material during heating, changes in a compressive force and compressive displacement respectively occurring when the porous material impregnated with the resin is compressed, and a change in a flow resistance of the resin; and comprehensively grasping production, growth, and distribution of voids deriving from gas generation.
    Type: Application
    Filed: September 7, 2011
    Publication date: April 19, 2012
    Inventors: Hiroki NAKATSUCHI, Tsutomu Kono, Keiji Suzuki, Mitsuru Onoda, Kazuo Goto, Yasuaki Kageyama, Takahiro Sato
  • Publication number: 20120095736
    Abstract: An extension of COSMO-SAC to electrolytes (eCOSMO-SAC) combines the COSMO-SAC term for short range molecule-molecule, molecule-ion and ion-ion interactions with the extended symmetric Pitzer-Debye-Hückel term for long range ion-ion interactions. The extension recognizes that like-ion repulsion and local electroneutrality govern the surface segment contacts, and introduces a dual sigma profile concept for electrolyte systems. The eCOSMO-SAC formulation predicts activity coefficients of several representative electrolyte systems.
    Type: Application
    Filed: October 12, 2011
    Publication date: April 19, 2012
    Applicant: Aspen Technology, Inc.
    Inventors: Shu Wang, Yuhua Song, Chau-Chyun Chen
  • Patent number: 8161424
    Abstract: Some embodiments provide a system for accurately and efficiently modeling chemically amplified resist. During operation, the system can determine a quenched acid profile from an initial acid profile by applying multiple quenching models which are associated with different acid concentration ranges to the initial acid profile. One quenching model may be expressed as H=H0?B0, where H is an acid profile after quenching, H0 is an acid profile before quenching, and B0 is an initial base quencher profile. Another quenching model may be expressed as H=k·H0, where k is a constant. Next, the system can apply a smoothing kernel to the quenched acid profile to obtain a quenched-and-diffused acid profile. The smoothing kernel can generally be any weighted averaging function. The quenched-and-diffused acid profile can then be used to predict shapes that are expected to print on the wafer and to perform resolution enhancement techniques on a layout.
    Type: Grant
    Filed: July 28, 2009
    Date of Patent: April 17, 2012
    Assignee: Synopsys, Inc.
    Inventor: Yongfa Fan
  • Publication number: 20120065948
    Abstract: Described are computer-based methods and apparatuses, including computer program products, for monitoring, detecting, and quantifying chemical compounds in a sample. A sample measurement comprising a digitized spectroscopic profile is received. A multivariate multistage background model comprising a first model that models a first time effect, a second model that models a second time effect that is different than the first time effect, or both is calculated. A background corrected sample measurement based on the sample measurement and the multivariate multistage background model is generated. A multivariate multistage library search, fault detection, and quantification algorithm is executed to identify one or more primary chemicals in the background corrected sample measurement.
    Type: Application
    Filed: September 13, 2010
    Publication date: March 15, 2012
    Applicant: MKS Instruments, Inc.
    Inventors: Huwei Tan, Svante Bjarne Wold
  • Publication number: 20120059599
    Abstract: A system and method generate a structure activity relationship model to determine whether unknown chemical compounds are of a desired classification where the structure activity relationship model is based on a set of known chemical compounds having known structural and/or biological descriptors. A system and method utilize a structure activity relationship model to determine whether unknown chemical compounds are of the desired classification, where descriptors of the known chemical compounds are compared to structural and/or biological descriptors of the unknown chemical compounds to determine whether the test chemical compounds are of the desired classification. A system and method generate a structure activity relationship model to study how particular agents may induce disease or act as therapeutic agents. The model may also be used to study how groups of agents induce disease or act as therapeutic agents and to study the etiology and treatment of disease in general.
    Type: Application
    Filed: September 2, 2011
    Publication date: March 8, 2012
    Applicant: UNIVERSITY OF LOUISVILLE
    Inventors: Albert Cunningham, John O. Trent
  • Patent number: 8131480
    Abstract: The present invention concerns the design and construction of diverse peptide and polypeptide libraries. In particular, the invention concerns methods of analytical database design for creating datasets using multiple relevant parameters as filters, and methods for generating sequence diversity by directed multisyntheses oligonucleotide synthesis. The present methods enable the reduction of large complex annotated databases to simpler datasets of related sequences, based upon relevant single or multiple key parameters that can be individually directly defined. The methods further enable the creation of diverse libraries based on this approach, using multisynthetic collections of discrete and degenerate oligonucleotides to capture the diverse collection of sequences, or portions thereof.
    Type: Grant
    Filed: September 28, 2007
    Date of Patent: March 6, 2012
    Assignee: Sea Lane Biotechnologies LLC
    Inventors: Lawrence Horowitz, Ramesh Bhatt, Aaron L. Kurtzman
  • Publication number: 20120052408
    Abstract: A system and method for correcting an estimation of nitrogen in an anode side of a fuel cell stack. The system includes a fuel cell stack and a pressure sensor for measuring pressure in an anode sub-system. The system also includes a controller configured to control the estimation of nitrogen permeation from the cathode side to the anode side of the stack, where the controller determines if the pressure in the anode sub-system equilibrates with atmospheric pressure in a shorter period of time after shutdown compared to the time necessary for the anode sub-system to reach approximately atmospheric pressure after a previous shutdown or calibrated time value, and corrects the estimation of nitrogen in the anode side of the stack if the pressure equilibrates in a shorter period of time.
    Type: Application
    Filed: August 25, 2010
    Publication date: March 1, 2012
    Applicant: GM GLOBAL TECHNOLOGY OPERATIONS, INC.
    Inventors: Matthew A. Lang, Daniel C. Di Fiore, William H. Pettit, Steven R. Falta, John C. Fagley
  • Patent number: 8126575
    Abstract: A method for building robust model predictive controller universally applicable is presented based on the innate process characteristics independent of the method of control actuation. The method of universal MPC design permits proper configuration of requisite regulatory control loops for measured and unmeasured disturbance rejections consistent with the underlying innate process characteristics and their embedding within the overall process unit model predictive controller. The method of universal MPC design requires that manipulated variables process value based model (PV-based models) be used in control and optimization in place of the customary set point based models (SP-based models) or control output based models (OP-based models). The PV-based models are devoid of the manipulated variables regulatory controllers response and tuning. Based on the PV-based models, an alternate method of MPC called PV-based MPC is presented that is most robust and adaptable of possible three types of MPC.
    Type: Grant
    Filed: March 25, 2009
    Date of Patent: February 28, 2012
    Assignee: Fakhruddin T Attarwala
    Inventor: Fakhruddin T Attarwala
  • Patent number: 8126685
    Abstract: A system for real-time optimization of power resources on an electrical system is disclosed. The system includes a data acquisition component, an analytics server, a control element and a client terminal. The data acquisition component is communicatively connected to a sensor configured to acquire real-time data output from the electrical system. The analytics server is communicatively connected to the data acquisition component and is comprised of a virtual system modeling engine, an analytics engine and a power flow optimization engine. The virtual system modeling engine is configured to generate predicted data output for the electrical system utilizing a virtual system model of the electrical system. The control element is interfaced with an electrical system component and communicatively connected to the analytics server. The client terminal is communicatively connected to the analytics server.
    Type: Grant
    Filed: June 28, 2007
    Date of Patent: February 28, 2012
    Assignee: EDSA Micro Corporation
    Inventor: Adib Nasle
  • Patent number: 8120771
    Abstract: By means of an improved configuration method, mathematical transport models can be fitted to correlations determined by means of scanning fluorescence spectroscopy with few errors. With improved methods for carrying out or evaluating a raster image correlation spectroscopy measurement (RICS) measurement, the amount of data to be stored can be reduced and RICS correlations of high statistical quality can be determined within a short period of time. For a raster image correlation spectroscopy measurement, a best value for a sampling value is determined and is specified for a subsequent scanning process on a sample. In order to carry out or evaluate a RICS measurement, sampling values are acquired or a correlation is determined exclusively in a sample region within which a pixel time (?P) changes along a harmonically controlled scan axis (X) by less than, or at most by, a predetermined or predeterminable value.
    Type: Grant
    Filed: September 30, 2008
    Date of Patent: February 21, 2012
    Assignee: Carl Zeiss MicroImaging GmbH
    Inventors: Stephan Wagner-Conrad, Frank Hecht, Klaus Weisshart, Ralf Netz
  • Patent number: 8117020
    Abstract: Systems and methods for determining a stability of a blood glucose concentration of a patient are provided. The system comprises a processor that may be programmed to receive blood glucose concentration test results each taken from the patient at a different time over a time period and to compute a time-averaged glucose parameter indicative of blood glucose concentration control over the time period. In addition, the processor may be programmed to compute a virtual blood hemoglobin parameter through a simulated measurement of a blood hemoglobin, the virtual blood hemoglobin parameter being indicative of blood glucose concentration control over an extended time period encompassing the time period. Further, the processor may be programmed to compute a lability factor parameter indicative of a variability in blood glucose concentration over the time period.
    Type: Grant
    Filed: May 8, 2009
    Date of Patent: February 14, 2012
    Assignee: Roche Diagnostics Operations, Inc.
    Inventors: Daniel S. Abensour, R. Mack Harrell
  • Patent number: 8116987
    Abstract: The present invention concerns a method for prediction and identification of microRNA precursors (pre-microRNA) and microRNA molecules using data processing programs and databases. The invention also pertains to the isolated form of these pre-microRNAs, microRNA molecules and derived nucleic acids there of. The invention also relates to recombinant vector, host cell, support, pharmaceutical composition or kit comprising such microRNA molecules or there of derivated molecules. The invention also applies to the use of such microRNA molecules and/or their identified targets in research, prognostic, diagnostic tools/methods as well as for therapeutic applications.
    Type: Grant
    Filed: November 8, 2006
    Date of Patent: February 14, 2012
    Assignee: Cepheid
    Inventors: Olivier Delfour, Jerome Ciuti, Florent Denoual, David Vilanova, Bernard Michot