PROCEDURE, DEVICE AND PROGRAM FOR THE SYNTHESIS-BASED SIMULATION OF CHEMICALS WITH BIOLOGICAL FUNCTIONS

SYSTEM UMD PROCEDURE FOR PROVIDING A HIERARCHICAL BIOLOGICAL MODEL

DEVICE FOR SIMULATION OF THE REAL WORLD BY ASYNCHRONOUS AND CHAOTIC PROCESSING

Un ordinateur (C) est agencé de manière à supporter en mode multi-tâches une programma~tion par objets activés, représentatifs de systèmes à simuler, et héberge un dispositif (D) de simulation du monde réel. Ce dispositif comprend un logiciel de simulation par objets de l'évolution conjointe de certains au moins des objets activés comportant i) des objets d'état contenant chacun au moins une donnée d'espace et/ou de temps et/ou au moins une donnée de propriété, définissant un état courant, ii) des objets d'interaction contenant chacun la désignation d'au moins l'un des objets d'état et d'au moins une fonction applicable à l'un au moins de ces objets d'état, et définissant à chaque instant la topologie du système simulé, et iii) un gestionnaire de simulation capable de travailler par séquences sur une sélection d'objets d'interaction, et d'activer chaque objet d'interaction une unique fois lors de chaque séquence, selon un ordre variant de façon au moins partiellement aléatoire d'une séquence ...

METHODS AND SYSTEMS FOR DISCOVERY OF CHEMICAL COMPOUNDS AND THEIR SYNTHESES

A preferred embodiment of the present invention comprises method for planning the synthesis of one or more chemical compounds with specified chemical properties, comprising the steps of: (a) representing a space of synthesis plans, wherein each synthesis plan in the space of synthesis plans represents one or more vitual reaction schemas applied to one or more classes of virtual input reactants; (b) representing a space of virtual compounds, wherein each compound in the space of virtual compounds is a product of one or more of said synthesis plans; (c) constructing a first mapping from the space of virtual compounds to range space representing the desirability of a compound, wherein the first mapping is determined by one or more compound properties being measured; and (d) searching the space of synthesis plans for desirable compounds as represented in the range space.

METHOD OF GENERATING MOLECULE-FUNCTION NETWORK

A method of forming a molecule function network involving the step of performing a connect research using a data base wherein information of biomolecules are hierarchized according to one or more items selected from the group consisting of modified state, active/inactive state, aggregated state and structural change and then stored. Using this biomolecule chain data base which is an assembly of the information of biomolecular bases including biological events, a molecule function network linking molecules within a scope required in function or biosynthesis is formed. Thus, a biological event in the expression of which an arbitrary biomolecule might directly or indirectly participates can be estimated.

METHOD FOR DETERMINING DEGREE OF MODIFIED POTENCY OF BIPATHIC MEDICAMENT

The invention comprises a method for determining degree of modified potency of a bipathic medicament. A bipathic medicine is a medicament comprising a therapeutic component and a homeopathic component, wherein the homeopathic component has some physical, chemical or biological affect on the therapeutic component and/or the pharmacological efficacy thereof. An analytical measurement of at least one characteristic parameter of the therapeutic form is made prior to its interaction with the activated-potentiated form. The same analytical measurement(s) are made and after interaction between the therapeutic and activated- potentiated forms. This data is used to confirm the presence of any modified potency is caused by the presence of molecular form in the activated-potentiated form. Further, the claimed analytical measurement of at least one characteristic parameter of the therapeutic form prior to its interaction with the activated-potentiated form and again after such interaction serves to ...

METHOD FOR DETERMINING DEGREE OF MODIFIED POTENCY OF BIPATHIC MEDICAMENT

METHOD FOR CONSTITUTING A DATABASE MAKING IT POSSIBLE TO SELECT AUMOINS A CATALYST ADAPTS HAS A REACTION

PROCEEDED OF SIMULATION Of CAR ASSEMBLY OF COPOLYMERS HAS BLOCKS FOR the DESIGN Of a CIRCUIT PRINTS, PROCEEDED OF DESIGN, SYSTEM OF a CONCEPTION AND COMPUTER PROGRAM CORRESPONDENTS

Ce procédé de simulation d'un placement de motifs par auto assemblage de copolymères à blocs dans un contour imprimé sur plaque par lithographie, comporte les étapes suivantes : extraction (100) de paramètres géométriques (P) du contour enregistrés en mémoire ; sélection (102, 104, 106), par un processeur ayant accès à la mémoire, d'au moins un extremum local d'une figure d'interférence produite à l'intérieur du contour à partir des paramètres géométriques (P) du contour par application d'un modèle de propagation d'ondes interférant entre elles ; et fourniture (108), par le processeur et à partir de cet extremum local, de paramètres (M) de placement d'au moins un motif destiné à être obtenu par auto assemblage de copolymères à blocs dans le contour.

METHOD FOR IN SILICO PREDICTION OF CHEMICAL REACTION

A method for an in silico prediction of a chemical reaction comprises: a step of designing a rule pipeline from at least one rule to perform chemical conversion for the in silico prediction of a chemical reaction; a step of processing at least one input particle by using the designed rule pipeline; and a step of predicting a chemical reaction based on a processed result of the rule pipeline. COPYRIGHT KIPO 2016 (100) In silicon prediction device (120) Rule pipeline designing unit (140) Rule pipeline (160) Rule pipeline processing unit ...

CHEMISTRY RESOURCE DATABASE

Chemical software tools employ databases and associated systems that store, manipulate, and investigate chemical information that is organized by reaction chemistry. Specific procedures and methods are associated with specific reactions. Further, such tools may associate reliability ratings with individual reactions (138) to identify robus reactions from among groups of related reactions (138, 139). For example, a particular benzyl amine (141) may be given a high reliability rating because it is superior to other aromatic primary amines in its ability to form amides (145). Further, the software tools may automatically suggest/generate diverse libraries for particular precursors, classes of precursors, or reaction chemistries. This is accomplished by automatically generating a flexible group of reaction chemistries based on procedures and methods for a particular precursor or class of precursors. Preferably, these software tools are designed to allow continuous improvement and refinement ...

METHOD FOR DETERMINING OPTIMAL REACTION PROCESSES AND OPTIMAL OPERATING CONDITIONS FOR SYNTHESIS OF CHEMICAL COMPOUNDS IN MICRO-REACTION INSTALLATIONS

The invention concerns a method and a databank system for determining optimal reaction processes and optimal operating conditions for synthesis of chemical compounds in micro-reaction installations. The invention is characterized in that the final product is defined; a first electronic databank or a plurality of electronic databanks are used to determine the possible starting products and the possible reaction processes for the synthesis of the final product; a third electronic databank or a plurality of electronic databanks is used to select and define the reaction conditions adapted to syntheses in micro-reaction installations; a sixth electronic databank is used to carry out the micro-reaction installation based on the selected reaction process, using already tested configurations for each reaction step; one or several structures of micro-reaction installations produced on the basis of the databank 6, are technically transposed for technical evaluation of the product synthesis designs ...

METHOD AND MEANS FOR SYNTHESIS-BASED SIMULATION OF CHEMICALSHAVING BIOLOGICAL FUNCTIONS

Using a programmed, general purpose digital computer, biological effectiveness of synthesized chemicals is simulated. The synthesized chemicals are modelled by data structures that embody a relationship between chemicals of which the product chemicals are composed and reaction sequences under which the chemicals are combined to produce the synthesized chemicals. The modelling includes models in the form of data structures that represent experimentally performed or hypothetically specified synthesis procedures. The models are subjected to a simulation function that predicts feasibility of a specified synthesis procedure and the biological function of chemicals produced by the specified synthesis procedure. The simulation function operates on the models to produce simulation results. One or more product chemicals are synthesized according to the hypothetically specified synthesis procedures and are assayed to produce actual assay results. The simulated results are compared to the actual assay ...

METHOD OF DETERMINING MODIFYING ACTIVITY

METHOD FOR DETERMINING THE REACTION MECHANISM OF A REACTION AND ASSOCIATED DEVICE

IDENTIFYING TRANSITION POINTS IN CHEMICAL REACTIONS

2종요법 약물의 변형된 효력의 정도를 결정하기 위한 방법

... 본 발명은 2종요법 약물(bipathic medicament)의 변형된 효력(potency)의 정도를 결정하기 위한 방법을 포함한다. 2종요법 약물은 치료학적 성분 및 동종요법 성분(homeopathic component)을 포함한 약물이고, 여기서 동종요법 성분은 치료학적 성분 및/또는 이의 약물학적 효능에 미치는 몇몇 물리적, 화학적 또는 생물학적 영향을 갖는다. 치료학적 형태의 적어도 한 가지 특징적인 파라미터의 분석 측정은 활성화된-강화된 형태와의 이의 상호작용에 앞서 이루어진다. 동일한 분석 측정(들)은 치료학적 형태 및 활성화된-강화된 형태 사이의 상호작용 후에 이루어진다. 이 데이터는 임의의 변형된 효력의 존재는 활성화된-강화된 형태에서 분자 형태의 존재에 의해 야기된다는 점을 확인하는 데에 이용된다. 추가로, 활성화된-강화된 형태와의 이의 상호작용에 앞서 그리고 다시 이러한 상호작용 후에, 치료학적 형태의 적어도 한 가지 특징적인 파라미터의 청구된 분석 측정은 상대적인 무차원 활성 단위 (방출 활성)로 활성화된-강화된 형태와 연관된 효력을 변경시키는 정도를 정량화는 역할을 한다.

PROCESS FOR DETERMINING THE REACTION MECHANISM OF A REACTION AND ASSOCIATED DEVICE

This process comprises the choice of a supposed reaction mechanism of a reaction, the selection for said mechanism of at least one first function characteristic of a thermokinetic quantity that is invariant with the frequency of periodic variation of a control parameter that has an influence on said reaction, the first characteristic function being calculated at least from first-order oscillation amplitudes of the concentration of at least one of the species involved in said reaction. The process comprises the calculation of a plurality of values of the first characteristic function from first-order oscillation amplitudes obtained experimentally. It comprises an analysis of the calculated values of the first characteristic function in order to determine if the first characteristic function is constant on the basis of the calculated values and when the first characteristic function is constant, the attribution of the supposed mechanism to said reaction.

LEAD MOLECULE CROSS-REACTION PREDICTION AND OPTIMIZATION SYSTEM

A method for the prediction of adverse cross-reactions between lead candidate biomolecules and potential reactant molecules, often biopolymers, is described. In a computational system, reactions are modeled within a suitable environment, in order to determine a reaction profile between a lead candidate molecule and a potential reactant molecule. A risk assessment is then generated for each lead based on a plurality of reaction profiles for the lead with respect to a plurality of potential reactant molecules. The method includes provisions for redesign and optimization of the lead candidate, possibly iterative in nature, in order to avoid predicted adverse cross-reactions.

METHOD OF BINDING SITE AND BINDING ENERGY DETERMINATION BY MIXED EXPLICIT SOLVENT SIMULATIONS

It is described a method of binding site and binding energy determination by mixed explicit solvent all-atoms molecular dynamics simulations. The macromolecular target for which high affinity binders are sought is simulated in several mixed solvent environments comprising water and at least one amphiphilic organic co-solvent. The simulations are run so that the mixture of solvents are free to react to the presence of the target without the addition of any forces other than those found in the original potential. A correction is applied that helps dissociating the distribution of the different chemical groups found in the amphiphilic organic solvents when calculating their free energies of binding. Additionally, a second correction can be applied accounting for the aggregation of said solvents. The correction helps determining more meaningful absolute, and more accurate relative free energies of binding that can be applied in the rational design of new binders to macromolecular targets.

REDUCTION OF FOULING IN HIGH PRESSURE REACTORS

The application of equations of state to experimental and literature data permits the formation of a model and phase diagram(s) that show under what conditions polyethylene is likely to precipitate out of a high pressure solution of polyethylene in supercritical ethylene. This then permits a better definition to run a high pressure reactor to reduce the likelihood of phase separation, loss of cooling and potentially decomposition of the reactor contents.

System for Modelling the Conversion of Lignocellulosic Materials

A system for modelling the conversion of crystalline insoluble cellulose to ethanol is provided which includes a processor configured to calculate the production rate for ethanol based on a number of inputs and as a function of specific equations. The system can form part of a control system for controlling the operation of a plant which produces ethanol from cellulose. 2. A system as claimed in wherein the calculated production rate for ethanol is used to adjust process parameters.3. A system as claimed in wherein the processor solves the equations (1) to (10) iteratively.4. A system as claimed in wherein the processor has a feedback loop which includes the further input of a measured rate of formation of enzyme-substrate complexes.5. A system as claimed in wherein a still further input to the processor of supplied oxygen is provided.8. A control system for a biofuels plant characterized in that it includes a processor substantially as claimed in and which further includes means for controlling at least some operations of the plant to achieve user determined ethanol production rates based on measurements made within the plant. This invention relates to a system for modelling the conversion of lignocellulosic materials. More particularly, the invention relates to a system for modelling crystalline cellulose hydrolysis via the activity of cellulase enzymes to release monomeric sugars.Approximately 1.3×10metric tons (dry weight) of terrestrial plants are produced annually on a worldwide basis. Plant biomass consists of about 40% to 55% cellulose, 25% to 50% hemicellulose and 10% to 40% lignin, depending on whether the source is hardwood, softwood, or grasses. Cellulose is the major polysaccharide present, and is a water-insoluble glucan polymer that contains the major fraction of the fermentable sugar glucose.Native cellulose consists of amorphous and crystalline regions and it is predominantly the former region that is prone to enzymatic attack. The major types of ...

DEVICES AND METHODS FOR PROGRAMMING FLUID FLOW USING SEQUENCED MICROSTRUCTURES

IDENTIFYING TRANSITION POINTS IN CHEMICAL REACTIONS

COMPLEX FORMING AND - SEPARATION PROCEDURES

METHOD AND SYSTEM FOR COMPUTATIONALLY ESTIMATING TRANSITION GEOMETRY BETWEEN REACTANT AND PRODUCT STRUCTURES

A method of estimating transition state energies includes minimizing a sum involving computed atomic coordinates and interatomic distances. For periodic systems, terms of the sum are weighted according to the unit cell in which different atoms reside. For these periodic systems, the sum may be truncated by not including terms corresponding to atom pairs which have a separation distance which is greater than a threshold amount.

CHEMICAL STRUCTURAL AND COMPOSITIONAL YIELDS MODEL FOR PREDICTING HYDROCARBON THERMOLYSIS PRODUCTS

A method of predicting the composition of hydrocarbon products of a complex carbonaceous material when exposed to specific time and temperature conditions is disclosed. In one embodiment, the material is characterized to obtain elemental, chemical and structural parameters. A representative chemical structure of the material is constructed based on the characterization information. The representative chemical structure is then stochastically expanded to a molecular ensemble chemical structural model that includes heteroatoms. The chemical structural model is coupled to a compositional yield model and the composition of the material products is determined using kinetic modeling. Methods are provided of constructing a chemical structural model of complex carbonaceous material, of coupling a molecular ensemble of chemical structures to a thermal chemical mechanism, of updating an ensemble of chemical structures during the kinetic modeling to reflect chemical reaction products and of eliminating ...

METHOD OF REDUCING ANALYSIS TIME OF ENDPOINT-TYPE REACTION PROFILES

... ²²²²Methods, devices and kits for facilitating medical diagnostic assays and ²reducing ²the time required for taking of such assays. The methods comprise initiating a ²reaction, ²obtaining at least three measurements, at three different time points, of a ²value or level of ²an observable associated with the reaction, and estimating an end point value ²for the ²observable from the measurements.² ...

METHOD FOR IDENTIFYING ONE OR MORE CATALYSTS TO BE USED FOR THE TRANSFORMATION OF A COMPOUND

스펙트럼 데이터 분석 방법 및 시스템

... 단백질, 펩티드 및/또는 펩토이드의 특성은 2차원 상관 스펙트럼 분석 및/또는 2차원 공분포 스펙트럼 분석을 통해 결정될 수 있다. 단백질, 펩티드 및/또는 펩토이드의 스펙트럼 데이터는 적용된 섭동에 대해 획득될 수 있고, 2차원 공분포 분석이 적용되어 단백질, 펩티드 및/또는 펩토이드에 대한 비동기 공분포 플롯을 생성함으로써 용액 내 단백질의 모집단을 정의할 수 있다. 2차원 비동기 플롯에서, 교차 피크는 단백질, 펩티드 및/또는 펩토이드의 응집과 관련된 2차원 상관 동기 플롯에서의 자동 피크와 상관하는 것으로 동정될 수 있다. 2차원 비동기 교차 피크는 적용된 섭동에 대한 스펙트럼 강도의 분포된 존재 순서를 결정하도록 사용될 수 있다. 예를 들어, 2개의 파상수 v1및v2의 경우, 이들 2개의 파상수에 대응하는 교차 피크의 값은 v2에서의 스펙트럼 강도의 존재에 대해 상대적으로 v1에서의 스펙트럼 강도의 존재를 나타낼 수 있다.

METHOD FOR PREDICTING ACTIVATION ENERGY USING AN ATOMIC FINGERPRINT DESCRIPTOR OR AN ATOMIC DESCRIPTOR

The present invention provides a process for constructing an atomic fingerprint descriptor database, and a method for predicting activation energy using an atomic fingerprint descriptor or an atomic descriptor. The method comprises the steps of: (i) calculating an atomic fingerprint descriptor of a substrate; (ii) comparing the calculated atomic fingerprint descriptor with the atomic fingerprint descriptor database constructed by the abovementioned process to select the atomic position at which the metabolic responses by the cytochrome P450 enzyme may occur; and (iii) predicting activation energy for the selected atomic position by using an atomic descriptor. Further, the present invention provides a method for predicting the activation energy of phase I metabolism performed by the CYP450 enzyme through use of an effective atomic descriptor. In detail, the present invention provides a method for predicting the activation energy of the formation of tetrahedral intermediate from a hydrogen ...

NETWORKS FOR ORGANIC REACTIONS AND COMPOUNDS

A method for analyzing a collection of organic chemical reactions and compounds reported in the literature in the form of a complex network in either a normal, one-mode graph or a bipartite graph is disclosed. Also disclosed are methods, algorithms, computer-readable storage mediums and other applications derived from the analysis of this graph / network theory.

Laboratory database system and methods for combinatorial materials research

Systems, methods, and apparatus, including computer program apparatus, are described for implementing techniques for processing data from a combinatorial experiment. The techniques include receiving data from a chemical experiment on a library of materials having a plurality of members and generating a representation of the chemical experiment. The representation includes data defining an experiment object having a plurality of properties derived from the chemical experiment. The experiment object is associated with the library of materials. The representation also includes data defining one more element objects. Each element object is associated with one or more members of the library of materials. A data model and corresponding data structures for describing such experiments are also disclosed.

METHODS OF CONTROLLING MULTILAYER FOIL IGNITION

Embodiments of the invention include a method of simulating an ignition of a reactive multilayer foil. Other embodiments include various methods of igniting a reactive multilayer foil by transferring energy from an energy source to a reactive multilayer foil.

METHODS AND MODELS FOR CHOLESTEROL METABOLISM

LEAD MOLECULE CROSS-REACTION PREDICTION AND OPTIMIZATION SYSTEM

A method for the prediction of adverse cross-reactions between lead candidate biomolecules and potential reactant molecules, often biopolymers, is described. In a computational system, reactions are modeled within a suitable environment, in order to determine a reaction profile between a lead candidate molecule and a potential reactant molecule. A risk assessment is then generated for each lead based on a plurality of reaction profiles for the lead with respect to a plurality of potential reactant molecules. The method includes provisions for redesign and optimization of the lead candidate, possibly iterative in nature, in order to avoid predicted adverse cross- reactions.

PROGRAMMABLE ONE-POT OLIGOSACCHARIDE SYNTHESIS

The reactivity of a number of p-methylphenyl thioglycoside (STol) donors which are either fully protected or have one hydroxyl group exposed has been quantitatively determined by HPLC in conjunction with the development of a broadly applicable approach for a facile one-pot synthesis of oligosaccharides. The influence on reactivity of the structural effects of different monosaccharide cores and different protecting groups on each glycoside donor is characterized and quantified. In addition, a correlation between glycosyl donor reactivity and the chemical shift of the anomeric proton by 1H NMR has been established. A database of thioglycosides as glycosyl donors has been created using this reactivity data. The utility is demonstrated by the easy and rapid one-pot assembly of various linear and branched oligosaccharide structures. In addition, a computer program as been described for use as a database search tool and guide for the selection of building blocks for the one-pot assembly of a ...

Method of forming molecule function network

PROCEEDED WITH DETERMINATION OF the REACTIONAL MECHANISM Of a REACTION AND DEVICE ASSOCIATES

Ce procédé comporte le choix d'un mécanisme réactionnel supposé de réaction, la sélection pour ledit mécanisme d'au moins une première fonction caractéristique d'une grandeur thermocinétique invariante avec la fréquence de variation périodique d'un paramètre de contrôle influant sur ladite réaction, la première fonction caractéristique étant calculée au moins à partir des amplitudes d'oscillation au premier ordre de la concentration d'au moins une des espèces impliquées dans ladite réaction. Le procédé comporte le calcul d'une pluralité de valeurs de la première fonction caractéristique à partir d'amplitudes d'oscillation au premier ordre obtenues expérimentalement. Il comprend une analyse des valeurs calculées de la première fonction caractéristique pour déterminer si la première fonction caractéristique est constante sur la base des valeurs calculées et lorsque la première fonction caractéristique est constante, l'attribution du mécanisme supposé à ladite réaction.

METHOD FOR DETERMINING AN ANALYTICAL MODEL OF GUM FORMATION IN A GASOLINE/ALCOHOL

프로세스를 모니터링하기 위한 시스템 및 방법

... 본 발명은, 프로세스 입력-출력 데이터에 관련된 다차원 프로세스 데이터 도메인에서의 프로세스 데이터의 세트에 의해 결정되는 프로세스를 모니터링하기 위한 시스템에 관련되며, 그 시스템은, 복수의 이력 프로세스 데이터 세트들을 입수하기 위한 수단; 다변량 데이터 분석을 수행함으로써, 다차원 프로세스 데이터 도메인으로부터, 더 낮은 차원의 모델 데이터 도메인으로의 변환을 획득하기 위한 수단; 및 프로세스를 모니터링하기 위해, 현재의 프로세스 데이터 세트를 모델 데이터 세트로 변환시키기 위한 수단을 포함한다. 본 발명은 추가로, 프로세스 입력-출력 데이터를 표현하는 다차원 프로세스 데이터 도메인에서의 프로세스 데이터의 세트에 의해 결정되는 프로세스를 모니터링하기 위한 방법에 관련되며, 그 방법은, 복수의 이력 프로세스 데이터 세트들을 입수하는 단계; 다변량 데이터 분석을 수행함으로써, 다차원 프로세스 데이터 도메인으로부터, 더 낮은 차원의 모델 데이터 도메인으로의 변환을 획득하는 단계; 및 프로세스를 모니터링하기 위해, 현재의 프로세스 데이터 세트를 모델 데이터 세트로 변환시키는 단계를 포함한다.

METHODS AND MODELS FOR CHOLESTEROL METABOLISM

The invention encompasses novel methods for developing a computer model of cholesterol metabolism in an animal. In particular, the models include representations of biological processes associated with both lipid flux and lipoprotein particles. The invention also encompasses computer models of cholesterol metabolism, methods of simulating cholesterol metabolism and computer systems for simulating cholesterol metabolism.

METHOD OF SIMULATING A POST-EXPOSURE-BAKE (PEB) PROCESS IN A LITHOGRAPHIC PROCEDURE

The present invention relates to a method of simulating a post-exposure-bake (PEB) process in a lithographic procedure to obtain a concentration distribution M as a concentration dependent on location x and time t of an inhibitor in a photoresist that comprises at least one acid, a quencher and an inhibitor and is applied to a wafer, with the following steps: preparing an initial concentration A0, Q0 and M0 respectively of an acid, a base and an inhibitor; determining the concentration distribution M of the inhibitor, A of the acid and Q of the base from a chemical potential µ, which is obtained as a solution of a parabolic variational inequality based on at least one of the prepared initial concentrations A0, Q0 and M0.

ESTIMATION OF NOX GENERATION IN A COMMERCIAL PULVERIZED COAL BURNER USING A DYNAMIC CHEMICAL REACTOR NETWORK MODEL

NOx generation in a coal burning furnace is estimated using a chemical reactor network model. The model is constructed with ideal chemical reactor modules, an input matrix and a tunable parameter matrix defining split ratios and flow rates among the ideal chemical reactor modules. Values in the tunable parameter matrix are learned by first measuring actual furnace outputs of the coal burning furnace for a known set of actual furnace inputs, and then applying the chemical reactor network, including an initially populated tunable parameter matrix, to a populated input matrix representing the known set of actual furnace inputs. The actual furnace outputs are compared with the output matrix, and the tunable parameter matrix is adjusted based on the comparison.

CHEMISTRY RESOURCE DATABASE

Chemical software tools employ databases and associated systems that store, manipulate, and investigate chemical information that is organized by reaction chemistry. Specific procedures and methods are associated with specific reactions. Further, such tools may associate reliability ratings with individual reactions (138) to identify robus reactions from among groups of related reactions (138, 139). For example, a particular benzyl amine (141) may be given a high reliability rating because it is superior to other aromatic primary amines in its ability to form amides (145). Further, the software tools may automatically suggest/generate diverse libraries for particular precursors, classes of precursors, or reaction chemistries. This is accomplished by automatically generating a flexible group of reaction chemistries based on procedures and methods for a particular precursor or class of precursors. Preferably, these software tools are designed to allow continuous improvement and refinement ...

フォトレジストシミュレーション

METHOD AND SYSTEM FOR ATOM MATCHING FOR REACTANT AND PRODUCT ATOMIC AND MOLECULAR SYSTEMS

Disclosed herein are methods and systems for matching atoms in a system of reactant atoms with atoms in a system of product atoms. The matching is accomplished by a chain of matching algorithms that may include unique atom matching, matching regions of common topology, and matching atoms based on similarity of geometry. Centers of common topology may be chosen by using unique atoms or user defined atoms as seeds for the topology matching algorithm. The topology matching algorithm may iteratively match atoms with regions of common topology. Geometric algorithms may be used to match any remaining ambiguous atoms. A library of geometric algorithms may be provided such that the one providing the best performance may be chosen, either automatically or by user input. 14 ...

SYSTEM AND METHOD OF AUTOMATICALLY GENERATING CHEMICAL COMPOUNDS WITH DESIRED PROPERTIES

A computer-based, iterative process for generating chemical entities with defined physical, chemical and/or bioactive properties. During each iteration of the process, a directed diversity chemical library (208) is robotically generated in accordance with robotic synthesis instructions (204); the compounds in the directed diversity chemical library (208) are analyzed to identify compounds with the desired properties; structure-property data (210) are used to select compounds to be synthesized in the next iteration; and new robotic synthesis instructions are automatically generated to control the synthesis of the directed diversity chemical library (208) for the next iteration.

Epoxidation reactions and operating conditions thereof

SYSTEM AND METHOD FOR PREDICTION OF POLLUTING EMISSION OF A VEHICLE WITH THE CHEMICAL KINETIC CALCULATIONS SIMULTANEOUS AND EMISSIONS

SYSTEM SETUP FOR MONITORING AND/OR CONTROLLING FERMENTATION PROCESSES

The present invention describes a system setup for monitoring and/or controlling one or multiple fermentation processes, said system setup comprising -at least one fermentation unit; -a data acquisition unit; and -a cloud computing unit having a database, a file storage capability, a data calculation capability and a user interface capability; wherein the at least one fermentation unit is connected to the acquisition unit which in turn is connected to the cloud computing unit so that on-line, real- time data on the one or multiple fermentation processes may be transferred from the at least one fermentation unit via the data acquisition unit to the cloud computing unit to be interpreted and displayed for a user being on-line, and wherein the system set-up enables measuring in the at least one fermentation unit and/or the data acquisition unit of the on-line, real-time data on the one or multiple fermentation processes, wherein the system setup also comprises -one or multiple laboratory simulation ...

SYNTHESIS PATH EVALUATION SYSTEM AND METHOD AND PROGRAM THEREOF

Provided is a synthesis path evaluation system which can automatically rank, narrow down, and propose a synthesis path from among a plurality of synthesis paths given for a target compound to be synthesized. In order to extract the optimum synthesis path from the plurality of synthesis paths for the target compound for synthesis, a synthesis path evaluation system (1) comprises a computational processing means (3) composed of a quantum chemistry calculation unit (7), a reaction mechanism analysis unit (8), and a synthesis path ranking unit (11); and a memory means (4) which stores data (15) relating to the synthesis paths(hereinafter referred to as synthesis path data).

METHOD AND APPARATUS FOR AUTOMATED DESIGN OF CHEMICAL SYNTHESIS ROUTES

L'invention concerne un procédé et un appareil servant à concevoir une voie de synthèse pour une molécule voulue. Le procédé de conception d'une voie de synthèse pour une molécule voulue comporte les étapes consistant à: produire plusieurs individus, chaque individu codant pour une voie de synthèse; décoder chaque individu pour produire une voie de synthèse comportant au moins une molécule réagissante et au moins une réaction; et déterminer à quel point la voie de synthèse satisfait à un objectif voulu. L'invention concerne également un support lisible par ordinateur contenant des instructions pour un programme informatique pouvant être exécuté par l'ordinateur pour mettre en oeuvre un procédé de conception de voie de synthèse pour une molécule voulue. L'appareil comporte un système informatique parallèle pour exécuter les instructions d'un programme informatique mettant en oeuvre un procédé de conception d'une voie de synthèse pour une molécule voulue.

DEVICE FOR SIMULATION OF THE REAL WORLD BY ASYNCHRONOUS AND CHAOTIC PROCESSING

A computer (C) is embodied to permit programming by active objects in multi-task mode, which are representative of systems for simulation and comprises a device (D) for real world simulation. The device comprises an object simulation programme for combined evolution of some at least of the active objects, comprising i) objects of state each containing at least one item of spatial and/or temporal and/or property data defining a current state, ii) interaction objects each containing the definition of at least one of the state objects and at least one function applicable to at least one of said state objects and defining at each point in time the simulated system topology and iii) a simulation manager which may operate by sequences on a selection of interaction objects and to activate each interaction object only once for each sequence, according to an order varying in an at least partially random manner from one sequence to the other such as to apply each of the functions thereof to the actual ...

PROGRAMMABLE ONE-POT OLIGOSACCHARIDE SYNTHESIS

The reactivity of a number of p-methylphenyl thioglycoside (STol) donors which are either fully protected or have one hydroxyl group exposed has been quantitatively determined by HPLC in conjunction with the development of a broadly applicable approach for a facile one-pot synthesis of oligosaccharides. The influence on reactivity of the structural effects of different monosaccharide cores and different protecting groups on each glycoside donor is characterized and quantified. In addition, a correlation between glycosyl donor reactivity and the chemical shift of the anomeric proton by 1H NMR has been established. A database of thioglycosides as glycosyl donors has been created using this reactivity data. The utility is demonstrated by the easy and rapid one-pot assembly of various linear and branched oligosaccharide structures. In addition, a computer program as been described for use as a database search tool and guide for the selection of building blocks for the one-pot assembly of a ...

DEVICE OF SIMULATION OF THE REAL-WORLD BY ASYNCHRONOUS AND CHAOTIC TREATMENT

Selecting a catalyst useful for chemical transformation of a reaction motif comprises searching a database comprising information on the reactivity of a set of catalysts

La présente invention concerne un procédé pour délivrer au moins une information relative à la réactivité d'un catalyseur vis-à-vis d'une transformation chimique d'au moins un motif réactionnel, caractérisé en ce qu'il comprend au moins les étapes consistant à : d) acquérir des données relatives à ladite transformation et, le cas échéant, à l'environnement structurel du motif réactionnel à transformer, e) identifier dans une base de données renseignant sur la réactivité d'un ensemble de catalyseurs vis-à-vis de motifs réactionnels répertoriés dans la base de données et présents sur des sondes de réactivité, au moins un motif réactionnel répertorié apparenté au motif à transformer, f) sélectionner dans la base de données en fonction d'une part du motif réactionnel répertorié ainsi identifié et d'autre part de la transformation à effectuer au moins un catalyseur ayant la réactivité requise pour la transformation.

METHOD FOR DETERMINING AN ANALYTICAL MODEL OF GUM FORMATION IN A GASOLINE/ALCOHOL MIXTURE

L'invention concerne un procédé de détermination d'un modèle analytique de formation de gomme dans un mélange d'essence et d'alcool, caractérisé en ce qu'il comprend les étapes suivantes : -Préparation d'un nombre déterminé échantillons de mélange essence/ alcool, -Mise en température des échantillons préparés, -Vieillissement pendant une durée déterminée des échantillons préparés et mis en température, les étapes précitées ayant été déterminées selon un plan d'expérience définissant le nombre d'échantillons et comprenant comme variables la proportion en alcool (X1), la température et la durée de vieillissement (X2) de chaque échantillon de mélange essence/alcool, suite au vieillissement des échantillons : -Mesure de la teneur en gomme formée dans les échantillons, -Détermination du modèle analytique établissant la teneur en gomme formée en fonction de ces variables (X1, X2), à l'aide des mesures de teneur en gomme et des valeurs associées de ces variables (X1, X2) déterminées selon le ...

Hydrocarbon thermal cracking modeling by individualizing chemical classes of compounds, defining cracking reaction scheme, defining kinetic scheme, pyrolysis experiment and determining kinetic parameters and stoichiometric coefficients

L'invention concerne une méthode de modélisation du craquage thermique du kérogène et des produits pétroliers associés dans la roche mère au moyen d'un nouveau schéma cinétique réactionnel. L'invention concerne également une méthode de modélisation de bassin utilisant le modèle de craquage thermique selon l'invention.

NETWORK FREE MONTE CARLO SIMULATION PROCEDURES FOR SIMULATING NETWORK

The present invention provides systems, machine readable storage media, and methods that allow the dynamics of any expenmentally observable feature of a signaling system to be computed based on a model of the system In one embodiment, a method for modeling network dynamics comprises selecting a time step and a reaction class based on propensities of reaction classes, selecting a set of molecules belonging to the reactant molecule class of the selected reaction class, wherein a molecule is represented by a graph and (ι) altenng the graphs of the selected set of molecules according to an operation dictated by a rule corresponding to the selected reaction class, (II) updating the propensities of the reaction classes, and (ill) advancing a clock time by the selected time step The method further comprises repeating the steps until a termination condition is met ...

USING BIOLOGICAL MODELS

Among other things, using a computer to enable a user to express a behavioral motif with respect to at least one biological entity, and causing the expressed behavioral motif to be tested with respect to a model that represents at least part of the at least one biological entity and that has been expressed, at least in part, in a language that renders the model susceptible to testing for the expressed behavioral motif.

METHOD AND SYSTEM FOR DISCLOSING MECHANISM-BASED ENZYME INHIBITORS

The present invention describes a method and a system for disclosing enzyme inhibitors that are characterized by a particular mechanism of action. The method comprises a combined usage of a number of software components. The number of hardware components combine an enzyme (E) and a substrate molecule (S), and the number of software components monitor a relationship between biochemical reaction rates and molecular reaction mechanisms, when the substrate (S) converts into a product (P), and when the enzyme (E) regenerates. The system of the present invention constitutes a hardware system that utilizes the method of the invention. The hardware comprises a device for mixing of biochemical reactants, said reactants being enzymes, substrates, and inhibitors, and furthermore comprises a device for the monitoring a course and an extent of enzyme reactions.

Real world simulating device for use in e.g. chemistry field, has simulation manager that activates interaction objects for single time during sequences, in random manner which is different for each sequence

Un ordinateur (C) est agencé de manière à supporter en mode multi-tâches une programmation par objets activés, représentatifs de systèmes à simuler, et héberge un dispositif (D) de simulation du monde réel. Ce dispositif comprend un logiciel de simulation par objets de l'évolution conjointe de certains au moins des objets activés comportant i) des objets d'état contenant chacun au moins une donnée d'espace et/ou de temps et/ou au moins une donnée de propriété, définissant un état courant, ii) des objets d'interaction contenant chacun la désignation d'au moins l'un des objets d'état et d'au moins une fonction applicable à l'un au moins de ces objets d'état, et définissant à chaque instant la topologie du système simulé, et iii) un gestionnaire de simulation capable de travailler par séquences sur une sélection d'objets d'interaction, et d'activer chaque objet d'interaction une unique fois lors de chaque séquence, selon un ordre variant de façon au moins partiellement aléatoire d'une séquence ...

METHOD FOR SIMULATING SELF-ASSEMBLY OF BLOCK COPOLYMERS FOR THE DESIGN OF A PRINTED CIRCUIT, DESIGN METHOD, DESIGN SYSTEM AND COMPUTER PROGRAM PRODUCT THEREFOR

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.

PHOTORESIST SIMULATION

A processor based method for measuring dimensional properties of a photoresist profile by determining a number acid generators and quenchers within a photoresist volume, determining a number of photons absorbed by the photoresist volume, determining a number of the acid generators converted to acid, determining a number of acid and quencher reactions within the photoresist volume, calculating a development of the photoresist volume, producing with the processor a three-dimensional simulated scanning electron microscope image of the photoresist profile created by the development of the photoresist volume, and measuring the dimensional properties of the photoresist profile.

EPOXIDATION REACTIONS AND OPERATING CONDITIONS THEREOF

A method of producing an alkylene oxide includes passing a reaction mixture comprising alkylene, oxygen and a gaseous chlorine-containing promoter species over a supported catalyst containing silver and a promoting amount of rhenium to undergo an epoxidation reaction at a first operating condition. The method further includes subsequently performing the epoxidation reaction at a preferred operating condition. The preferred operating condition is characterized by an efficiency of the epoxidation reaction toward the alkylene oxide where the efficiency is lower than that of a maximum efficiency achievable at an operating temperature corresponding to the preferred operating condition.

METHOD AND SYSTEM FOR PREDICTING MATERIAL STRUCTURE

According to one embodiment, a material structure prediction method of predicting a material structure which causes phase transformation from a parent phase to a new phase by nucleation resulting from a temperature change of a material is disclosed. The method can prearrange nucleation candidate nuclei in the material. The method can determine whether the nucleation has occurred in each of the prearranged nucleation candidate nuclei. In addition, the method can calculate time evolution of a structure of the new phase by regarding, as the new phase, the nucleation candidate nucleus for which it is determined that the nucleation has occurred.

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.

A SYSTEM AND METHOD TO IDENTIFY THE METABOLITES OF A DRUG

The invention provides for a method for predicting potential metabolites for a compound, comprising the steps of receiving a target compound from a user applying a set of optimized reaction rules to said target compound to generate a list of potential metabolites and calculating a probability score for each product compound on said list of potential metabolites. The reaction set is optimized by starting from a starting set of reaction rules and replacing at least one reaction rule for a reaction center in said starting set of reaction rules by one, or preferably two or more new rules, which are defined to apply to a reaction of said reaction center, but now specifying or differentiating based on the structural environments of said reaction center, if at least one of said new rules has a higher probability score than the replaced reaction rule when the starting set of reaction rules and the optimized set of reaction rules are both tested with a database of known metabolites of compounds.

METHOD AND APPARATUS FOR MODELLING, SIMULATING AND ANALYZING CHEMICAL REACTIONS AND BIOCHEMICAL PROCESSES

HIERARCHICAL BIOLOGICAL MODELLING SYSTEM AND METHOD

METHOD OF REDUCING ANALYSIS TIME OF ENDPOINT-TYPE REACTION PROFILES

Methods, devices and kits for facilitating medical diagnostic assays and reducing the time required for taking of such assays. The methods comprise initiating a reaction, obtaining at least three measurements, at three different time points, of a value or level of an observable associated with the reaction, and estimating an end point value for the observable from the measurements.

EPOXIDATION REACTIONS AND OPERATING CONDITIONS THEREOF

METHOD AND DEVICE FOR SELECTING TARGET COMPOUND PATHWAY

The present invention relates to a method and a device for selecting a target compound pathway by combining a biochemical process and a chemical process. The method comprises: receiving an input for a path for composition of a target compound or decomposition into the target compound; predicting hybrid arrangements for reaction steps of forming the path; calculating path validity scores; and selecting at least one hybrid arrangement based on the path validity scores. COPYRIGHT KIPO 2017 (AA) Method of a chemical approach (BB) Method of a biochemical approach ...

NETWORKS FOR ORGANIC REACTIONS AND COMPOUNDS

A method for analyzing a collection of organic chemical reactions and compounds reported in the literature in the form of a complex network in either a normal, one-mode graph or a bipartite graph is disclosed. Also disclosed are methods, algorithms, computer-readable storage mediums and other applications derived from the analysis of this graph / network theory.

METHOD FOR SIMULATING THE SELF-ASSEMBLY OF BLOCK COPOLYMERS IN ORDER TO DESIGN A PRINTED CIRCUIT, CORRESPONDING DESIGN METHOD, DESIGN SYSTEM AND COMPUTER PROGRAM

The invention relates to a method for simulating the placement of patterns by self-assembly of block copolymers in a contour printed on a board by lithography, which comprises the following steps: extraction (100) of geometric parameters (P) of the contour saved in the memory; selection (102, 104, 106), by a processor having access to the memory, of at least one local extremum of an interference pattern produced inside the contour on the basis of geometric parameters (P) of the contour by applying a model for propagation of waves interfering with one another; and provision (108), by the processor and on the basis of said local extremum, of parameters (M) for placing at least one pattern intended for being obtained by self-assembly of block copolymers in the contour.

STOICHIOMETRY MEASUREMENTS FOR THE PARAMETERIZATION OF ABSOLUTE RATE MODELS FOR CYTOCHROME P450 METABOLISM

Systems and method are provided for modeling substrate molecules so that the various pathway reaction rates, and thus their overall reaction rates and metabolic properties, can be predicted. The current invention provides various systems and methods for stoichiometrically measuring the pathway reaction rates, both directly and indirectly. By repeating this for a class or several classes of substrate molecules, a general model of pathway reaction rates can be developed by correlating observed pathway reaction rates to the actual structural descriptors of the molecules, in particular, features around the reactive sites. The model can then be used to predict and design substrates according to desired metabolic characteristics. The systems and methods are particularly applicable to metabolism of substrate molecules by the cytochrome P450 enzymes.

A SYSTEM AND METHOD TO IDENTIFY THE METABOLITES OF A DRUG

The invention provides for a method for predicting potential metabolites for a compound, comprising the steps of receiving a target compound from a user applying a set of optimized reaction rules to said target compound to generate a list of potential metabolites and calculating a probability score for each product compound on said list of potential metabolites. The reaction set is optimized by starting from a starting set of reaction rules and replacing at least one reaction rule for a reaction center in said starting set of reaction rules by one, or preferably two or more new rules, which are defined to apply to a reaction of said reaction center, but now specifying or differentiating based on the structural environments of said reaction center, if at least one of said new rules has a higher probability score than the replaced reaction rule when the starting set of reaction rules and the optimized set of reaction rules are both tested with a database of known metabolites of compounds.

METHODS AND MODELS FOR CHOLESTEROL METABOLISM

The invention encompasses novel methods for developing a computer model of cholesterol metabolism in an animal. In particular, the models include representations of biological processes associated with both lipid flux and lipoprotein particles. The invention also encompasses computer models of cholesterol metabolism, methods of simulating cholesterol metabolism and computer systems for simulating cholesterol metabolism.

Systems, methods and computer program products for determining parameters for chemical synthesis and for supplying the reagents, equipment and/or chemicals synthesized thereby

In response to a user query that identifies a target chemical, a listing is displayed of reagent chemicals that are used to synthesize the target chemical. A listing also is displayed of equipment that is used to synthesize the target chemical. A listing also is displayed of a procedure that is used to synthesize the target chemical by reacting the reagent chemicals in the equipment according to the procedure. User input is accepted to electronically order the reagent chemicals that are used to synthesize the target chemical, the target chemical itself, and/or the equipment that is used to synthesize the target chemical. In response, a transaction is performed to electronically order the reagent chemicals that are used to synthesize the target chemical, the equipment that is used to synthesize the target chemical and/or the target chemical itself. Prior to accepting a user identification of a target chemical, a database is populated with target chemicals, corresponding listings of reagent ...

CHEMICAL STRUCTURAL AND COMPOSITIONAL YIELDS MODEL FOR PREDICTING HYDROCARBON THERMOLYSIS PRODUCTS

A method of predicting the composition of hydrocarbon products of a complex carbonaceous material when exposed to specific time and temperature conditions is disclosed. In one embodiment, the material is characterized to obtain elemental, chemical and structural parameters. A representative chemical structure of the material is constructed based on the characterization information. The representative chemical structure is then stochastically expanded to a molecular ensemble chemical structural model that includes heteroatoms. The chemical structural model is coupled to a compositional yield model and the composition of the material products is determined using kinetic modeling. Methods are provided of constructing a chemical structural model of complex carbonaceous material, of coupling a molecular ensemble of chemical structures to a thermal chemical mechanism, of updating an ensemble of chemical structures during the kinetic modeling to reflect chemical reaction products and of eliminating ...

Producing a database for selecting a catalyst for a given reaction comprises analyzing a set of different reaction mixtures containing the same reactivity probe and a catalyst

La présente invention concerne un procédé pour constituer une base de données permettant notamment de sélectionner au moins un catalyseur adapté à une réaction, comportant les étapes suivantes : x) préparer une pluralité de milieux réactionnels différents contenant une même sonde de réactivité et chacun au moins un catalyseur, y) analyser, par une méthode analytique, chaque milieu réactionnel après réaction, z) affecter dans la base de données à la sonde de réactivité un résultat de l'analyse selon l'étape y), ce résultat caractérisant différents produits de réaction obtenus à partir de cette sonde de réactivité.

SYSTEM AND PROCESS OF PREDICTION OF the Pollution emissions Of a VEHICLE WITH SIMULTANEOUS CALCULATIONS OF the CHEMICAL KINETICS AND the EMISSIONS

L'invention concerne un système de prédiction des émissions de polluants d'un véhicule équipé d'un moteur, comprenant plusieurs processeurs (3) alloués pour la détermination des émissions de polluants comprenant : • un premier groupe de processeurs (1) dédié à l'exécution de calculs de la cinétique chimique, lesdits calculs de la cinétique chimique permettant de déterminer des quantités des composés chimiques présents dans une réaction chimique dans ledit moteur en fonction d'un schéma réactionnel donné et des conditions thermodynamiques dudit moteur ; • un deuxième groupe de processeurs (2) dédié à l'exécution de calculs des émissions de polluants, lesdits calculs permettant de déterminer les émissions de polluants à partir des quantités des composés chimiques calculées, les exécutions des calculs par lesdits deux groupes de processeurs (1 ; 2) étant simultanées. Le premier groupe de processeurs (1) est constitué d'un processeur superviseur global (4) et d'au moins une grappe de processeurs ...

NUMERICAL MODELING METHOD FOR METAL HYDRIDE TANK INTERPRETATION

FORWARD SYNTHETIC SYNTHON GENERATION AND ITS USE TO IDENTIFY MOLECULES SIMILAR IN 3 DIMENSIONAL SHAPE TO PHARMACEUTICAL LEAD COMPOUNDS

A forward synthetic method is described that utilizes recursive application of established organic chemical reactions to derive more complex synthons from available reagents than are available from the reagent synthons themselves. The product of each reaction serves as the starting point for further reactions thereby permitting the generation of multiple complex molecular structures. This synthon generation procedure typically yields 20 to 30 new structures within the limits of easily accessible syntheses based upon each starting reagent. More complex syntheses yield even more structures. The generated synthons are characterized with a molecular structural descriptor possessing a neighborhood property and can be further characterized with features. The synthons are searched for three dimensional shape and feature similarity to molecular fragments derived from query molecules, typically pharmacological molecules of interest. Identified synthons can be assembled into molecules possessing ...

Using biological models

Among other things, using a computer to enable a user to express a behavioral motif with respect to at least one biological entity, and causing the expressed behavioral motif to be tested with respect to a model that represents at least part of the at least one biological entity and that has been expressed, at least in part, in a language that renders the model susceptible to testing for the expressed behavioral motif.

Selective Oligomerization Catalysts and Methods of Identifying Same

A method comprising obtaining a control catalyst set having a plurality of members each having a control characteristic, wherein the members of the control catalyst set comprise a transition metal and an organic ligand, selecting an intermediate formed during a catalytic cycle of each member of the control catalyst set, geometrically and energetically optimizing a structure of the intermediate, determining one or more characteristics of the geometrically and energetically optimized structure of the intermediate, determining a mathematical relationship between the control characteristic and the one or more characteristics of the geometrically and energetically optimized structure of the intermediate, utilizing the mathematical relationship to identify one or more members of a sample catalyst set having a control characteristic within a desired range, contacting the identified sample catalyst with a reactant under conditions suitable for the formation of product, and recovering the product. 1. A method comprising:obtaining a control catalyst set having a plurality of members each having a control characteristic, wherein the members of the control catalyst set comprise a transition metal and an organic ligand;selecting an intermediate formed during a catalytic cycle of each member of the control catalyst set;geometrically and energetically optimizing a structure of the intermediate;determining one or more characteristics of the geometrically and energetically optimized structure of the intermediate;determining a mathematical relationship between the control characteristic and the one or more characteristics of the geometrically and energetically optimized structure of the intermediate;utilizing the mathematical relationship to identify one or more members of a sample catalyst set having a control characteristic within a desired range;contacting the identified sample catalyst with a reactant under conditions suitable for the formation of product; andrecovering the ...

METHOD FOR OPTIMIZING A PHYSICO-CHEMICAL METHOD

L'invention concerne une méthode d'optimisation d'un procédé physico-chimique alimenté par une alimentation comprenant au moins une charge et produisant au moins un produit, ledit procédé étant constitué d'un ensemble d'opérations unitaires de transformation chimique, physique et/ou de séparation, lesdites opérations unitaires étant liées entre elles par des flux de matière et d'énergie, lesdits flux étant entièrement déterminés pour chaque opération unitaire par un groupe de paramètres spécifique à chaque opération unitaire appelés paramètres caractéristiques.

METHOD FOR PREDICTING ACTIVATION ENERGY USING AN ATOMIC FINGERPRINT DESCRIPTOR OR AN ATOMIC DESCRIPTOR

The present invention provides a process for constructing an atomic fingerprint descriptor database, and a method for predicting activation energy using an atomic fingerprint descriptor or an atomic descriptor. The method comprises the steps of: (i) calculating an atomic fingerprint descriptor of a substrate; (ii) comparing the calculated atomic fingerprint descriptor with the atomic fingerprint descriptor database constructed by the abovementioned process to select the atomic position at which the metabolic responses by the cytochrome P450 enzyme may occur; and (iii) predicting activation energy for the selected atomic position by using an atomic descriptor. Further, the present invention provides a method for predicting the activation energy of phase I metabolism performed by the CYP450 enzyme through use of an effective atomic descriptor. In detail, the present invention provides a method for predicting the activation energy of the formation of tetrahedral intermediate from a hydrogen ...

METHODS OF CONTROLLING MULTILAYER FOIL IGNITION

Embodiments of the invention include a method of simulating an ignition of a reactive multilayer foil. Other embodiments include various methods of igniting a reactive multilayer foil by transferring energy from an energy source to a reactive multilayer foil.

METHOD FOR DETERMINING OPTIMAL REACTION PROCESSES AND OPTIMAL OPERATING CONDITIONS FOR SYNTHESIS OF CHEMICAL COMPOUNDS IN MICRO-REACTION INSTALLATIONS

The invention concerns a method and a databank system for determining optimal reaction processes and optimal operating conditions for synthesis of chemical compounds in micro-reaction installations. The invention is characterized in that the final product is defined; a first electronic databank or a plurality of electronic databanks are used to determine the possible starting products and the possible reaction processes for the synthesis of the final product; a third electronic databank or a plurality of electronic databanks is used to select and define the reaction conditions adapted to syntheses in micro-reaction installations; a sixth electronic databank is used to carry out the micro-reaction installation based on the selected reaction process, using already tested configurations for each reaction step; one or several structures of micro-reaction installations produced on the basis of the databank 6, are technically transposed for technical evaluation of the product synthesis designs ...

METHOD FOR PREDICTING OXIDATION REACTION RATE CONSTANT BETWEEN CHEMICALS AND OZONE BASED ON MOLECULAR STRUCTURE AND AMBIENT TEMPERATURE

A method for predicting the reaction rate constant (ko3) between chemicals and Ozone based on the molecular structure and the ambient temperature comprises: using the quantum chemistry descriptors, Dragon calculated descriptors and the molecular structure fragments to characterize the molecular structure characteristics of a compound, and building a QSAR model for predicting ko3. It is validated by the internal and external validation that the QSAR model of ko3 built in different ambient temperatures has good robustness and predictive power, the applicability domain is characterized by the Williams plot and the applicability range is determined.

METHOD OF BINDING SITE AND BINDING ENERGY DETERMINATION BY MIXED EXPLICIT SOLVENT SIMULATIONS

It is described a method of binding site and binding energy determination by mixed explicit solvent all-atoms molecular dynamics simulations. The macromolecular target for which high affinity binders are sought is simulated in several mixed solvent environments comprising water and at least one amphiphilic organic co-solvent. The simulations are run so that the mixture of solvents are free to react to the presence of the target without the addition of any forces other than those found in the original potential. A correction is applied that helps dissociating the distribution of the different chemical groups found in the amphiphilic organic solvents when calculating their free energies of binding. Additionally, a second correction can be applied accounting for the aggregation of said solvents. The correction helps determining more meaningful absolute, and more accurate relative free energies of binding that can be applied in the rational design of new binders to macromolecular targets.

Method and system for atom matching for reactant and product atomic and molecular systems

The present invention refers to methods and systems for matching atoms in a system of reactant atoms with atoms in a system of product atoms, wherein the matching is accomplished by a chain of matching algorithms that may include unique atom matching, matching regions of common topology, and matching atoms based on similarity of geometry.

METHOD AND SYSTEM FOR ATOM MATCHING FOR ATOMIC AND MOLECULAR SYSTEM OF REACTANT AND PRODUCT

PROBLEM TO BE SOLVED: To provide a computer-implemented method and system that match atoms in a system of reactant atoms with corresponding atoms in a system of product atoms. SOLUTION: Matching is accomplished by a chain of matching algorithms that may include unique atom matching, common topology region matching and atom matching based on geometric similarity. Centers of common topology may be chosen by using unique atoms or user-defined atoms as seeds for the topology matching algorithm. The topology matching algorithm may iteratively match atoms with regions of common topology. The geometric algorithms may be used to match any remaining ambiguous atoms. A library of the geometric algorithms may be provided such that the one providing the best performance may be chosen either automatically or by user input. COPYRIGHT: (C)2005,JPO&NCIPI ...

PROGRAMMABLE ONE-POT OLIGOSACCHARIDE SYNTHESIS

La réactivité d'un certain nombre de donneurs de p-méthylphényle thioglycosides (STol), lesquels soit sont entièrement protégés soit présentent un groupe hydroxyle exposé, a été déterminée quantitativement par chromatographie liquide à haute performance CLHP conjointement au développement d'une approche largement applicable de synthèse monotope facile d'oligosaccharides. L'influence sur la réactivité des effets structurels de différents noyaux monosaccharidiques et de différents groupes protecteurs sur chaque donneur de glycoside est caractérisée et quantifiée. De plus, une corrélation entre la réactivité des donneurs de glycosile et le déplacement chimique du proton anomère par RMN 1¿H a été établie.Une base de données de thioglycosides en tant que donneurs de glycosyle a été créée à l'aide de ces données de réactivité. L'utilité est démontrée par l'assemblage monotope facile et rapide de diverses structures oligosaccharidiques linéaires et ramifiées. Deplus, un programme informatique ...

PARAMETERIZATION OF ABSOLUTE RATE MODELS FOR CYTOCHROME P450 METABOLISM

Systems and method are provided for modeling substrate molecules so that the various pathway reaction rates, and thus their overall reaction rates and metabolic properties, can be predicted. The current invention provides various systems and methods for stoichiometrically measuring the pathway reaction rates, both directly and indirectly. By repeating this for a class or several classes of substrate molecules, a general model of pathway reaction rates can be developed by correlating observed pathway reaction rates to the actual structural descriptors of the molecules, in particular, features around the reactive sites. The model can then be used to predict and design substrates according to desired metabolic characteristics. The systems and methods are particularly applicable to metabolism of substrate molecules by the cytochrome P450 enzymes.

METHOD AND APPARATUS FOR GENERATING CHEMICAL REACTION TRANSFORMS

Reaction transforms described herein contain syntactically separate the matching and processing functions of a transform. Using its matching function, a transform selects specific building blocks and reacting sites from a set of building blocks. The transform selects only those building blocks and reacting sites that match a generic reactant substructure presented in the transform and possibly any other requirements and constraints present in the matching function. The transform then processes the selected building blocks by manipulating bonds and arrangements of atoms as required by the processing function specified in the transform. The processing function allows non-reaction center atoms and bonds to be processed independent from their structural context and specific chemical and physical properties. The processing function still preserves intra- and intermolecular character of a transformation.

AUTOMATIC ANALYZER, ANALYSIS METHOD, AND INFORMATION PROCESSOR

An automatic analyzer includes sample vessels containing samples to be measured and reaction vessels in which to mix a sample and a reagent. A sample dispenser dispenses a sample from any of the sample vessels to any of the reaction vessels. A reagent dispenser dispenses a reagent from a reagent vessel to a reaction vessel, and a stirrer stirs the sample-reagent mix contained in the reaction vessel. A photometric measurement unit is provided for obtaining multiple measurement data points during the progress of reaction of a mixed solution. At least one approximation formula is performed and an approximation curve from the measurement data points is generated. A shape descriptor is calculated from the approximation curve and abnormalities based on the shape descriptor are determined. This not only allows abnormalities to be detected accurately from each measurement result, but also allows the causes of the abnormalities to be identified. 1. An automatic analyzer comprising:a sample vessel for containing a sample to be measured;a reagent vessel for containing a reagent to be reacted with the sample;a reaction vessel in which to mix the sample and the reagent;a sample dispenser for dispensing the sample from the sample vessel into the reaction vessel;a reagent dispenser for dispensing the reagent from the reagent vessel into the reaction vessel;a stirrer for stirring the sample and the reagent contained in the reaction vessel to obtain a mixed solution;a measurement section for obtaining a plurality of measurement data points during the progress of reaction of the mixed solution;a storage section for storing one or more approximation formula to generate an approximation curve from the measurement data points; anda data processing section having a calculation section for selecting at least one approximation formula and generating an approximation curve from the measurement data points to calculate a shape descriptor from the approximation curve generated and an ...

Sample gas analyzing device and computer program for the same

The present invention is intended to make reduction of interference influence and reduction of a measurement error compatible in a quantitative analysis of one or more measurement target components and to provide a analyzing device ( 100 ) that quantitatively analyzes one or more measurement target components in a sample using a spectral spectrum obtained by irradiating light to the sample, wherein the analyzing device is adapted to switch the library data between a first generation condition in a period of a predetermined time lapse after starting the sample gas generation and a second generation condition after the predetermined time lapse, wherein under the first generation condition, a plurality of measurement target components are quantitatively analyzed using the first library data obtained by compensating interference influence of measurement extra-target components; and under the second generation condition, the quantitative analysis of a plurality of measurement target components is performed using second library data obtained without compensating interference influence of the measurement extra-target components.

Epoxidation reactions and operating conditions thereof

A method of producing an alkylene oxide includes passing a reaction mixture comprising alkylene, oxygen and a gaseous chlorine-containing promoter species over a supported catalyst containing silver and a promoting amount of rhenium to undergo an epoxidation reaction at a first operating condition. The method further includes subsequently performing the epoxidation reaction at a preferred operating condition. The preferred operating condition is characterized by an efficiency of the epoxidation reaction toward the alkylene oxide where the efficiency is lower than that of a maximum efficiency achievable at an operating temperature corresponding to the preferred operating condition.

Photoresist Simulation

A processor based method for measuring dimensional properties of a photoresist profile by determining a number acid generators and quenchers within a photoresist volume, determining a number of photons absorbed by the photoresist volume, determining a number of the acid generators converted to acid, determining a number of acid and quencher reactions within the photoresist volume, calculating a development of the photoresist volume, producing with the processor a three-dimensional simulated scanning electron microscope image of the photoresist profile created by the development of the photoresist volume, and measuring the dimensional properties of the photoresist profile. 1. A processor based method for measuring dimensional properties of a simulated photoresist profile , the method comprising steps of:determining a number of acid generators and quenchers within a virtual photoresist volume;determining a number of photons absorbed by the virtual photoresist volume,determining a number of the acid generators converted to acid within the virtual photoresist volume;determining a number of acid and quencher reactions within the virtual photoresist volume;calculating a development of the virtual photoresist volume;producing with a processor a three-dimensional simulated scanning electron microscope image of the simulated photoresist profile created by the development of the virtual photoresist volume;measuring the dimensional properties of the simulated photoresist profile; andfabricating integrated circuits using processes that are based at least in part on the dimensional properties of the photoresist profile.2. The method of claim 1 , wherein the step of determining the number of acid generators and quenchers within the photoresist volume comprises specifying a desired number of acid generators and specifying a desired number of quenchers based on a hypothetical photoresist formulation.3. The method of claim 1 , wherein the step of determining the number of acid ...

Catalytic zones in continuous catalytic reactors

A method including converting a predetermined number of catalytic zones into a number of finite elements, where the number of finite elements include a number of collocation points represented by a number of mathematical roots in an algebraic system, modeling a catalyst volume including a length of a continuous reactor to have the predetermined number of catalytic zones, representing the first ordinary differential equation, second ordinary differential equation, and third ordinary differential equations in the algebraic system, and performing orthogonal collocation on the number of finite elements in the algebraic system while simultaneously varying at least one of the first number of polynomials and simultaneously varying a percentage of active catalyst and a length of each of the predetermined number of catalytic zones in the second number of polynomials to obtain the mass flow rate of the product for the given chemical reactions.

Methods and Computer Program Products for Compression of Sequencing Data

A compression method includes: measuring a waveform associated with a chemical event occurring on a sensor array, wherein the waveform comprises a plurality of measured values and the chemical event is indicative of a number of nucleotide incorporations in a genetic sequencing reaction; applying a first compression process to the waveform, the first compression process including a truncating of data corresponding to a portion of the waveform that is not related to nucleotide incorporations in the genetic sequencing reaction; and applying a second compression process to the waveform, the second compression process including a data substitution process that replaces at least a portion of the waveform with a plurality of coefficients representative of the portion of the waveform. 1. A compression method , comprising:measuring a waveform associated with a chemical event occurring on a sensor array, wherein the waveform comprises a plurality of measured values and the chemical event is indicative of a number of nucleotide incorporations in a genetic sequencing reaction;applying a first compression process to the waveform, the first compression process including a truncating of data corresponding to a portion of the waveform that is not related to nucleotide incorporations in the genetic sequencing reaction; andapplying a second compression process to the waveform, the second compression process including a data substitution process that replaces at least a portion of the waveform with a plurality of coefficients representative of the portion of the waveform.2. The method of claim 1 , wherein the truncating of data comprises determining claim 1 , for each of a plurality of sensors in the sensor array claim 1 , a cut-off time point for the waveform for that sensor defining a data range to be truncated.3. The method of claim 2 , wherein each cut-off time point is determined by mining a plurality of past analysis runs for a given sensor array geometry.4. The method of claim ...

METHOD FOR MAXIMIZING THE REACTION VOLUME IN A SLURRY PHASE REACTOR

Method for maximizing the reaction volume in a slurry phase reactor by determining the ratio (f) between the height of the foams (H) and the height of the reactor (H) through an algorithm defining the gas hold-up in three zones, a first lower zone in which a bubble regime is established, a second intermediate zone where there can be the presence of foams, a third zone situated in the upper hemispherical part in which the multiphase mixture is accelerated until it reaches outlet conditions, the average gas hold-up being given by the weighted average of each of the three gas hold-ups of the three zones, characterized in that it uses nuclear densimeters positioned inside the reactor at different heights and comprises: measuring, for each nuclear densimeter used, gas density values, relating to different gas and/or slurry velocities, which correspond through said algorithm to calculated gas hold-up values, revealing, with a calculated gas hold-up of less than 40%, the absence of foams at least up to the height at which the densimeter is positioned, whose density measured corresponds to said gas hold-up, with a calculated gas hold-up higher than 70%, the presence of foams starting at least from the height of the reactor in which the densimeter is positioned, whose density measured corresponds to said gas hold-up, finally, determining through said algorithm, the ratio f and the extension in height of the possible presence of foams, calculating the consequent height H. 1. A method for maximizing the reaction volume in a slurry phase reactor by determining the ratio (f) between the height of the foams (H) and the height of the re actor (H) through an algorithm defining the gas hold-up in three zones , a first lower zone in which a bubble regime is established , a second intermediate zone where there can be the presence of foams , a third zone situated in the upper hemispherical part in which the multiphase mixture is accelerated until it reaches outlet conditions , the ...

Estimation of NOx Generation in A Commercial Pulverized Coal Burner using a Dynamic Chemical Reactor Network Model

NOx generation in a coal burning furnace is estimating using a chemical reactor network model. The model is constructed with ideal chemical reactor modules, an input matrix and a tunable parameter matrix defining split ratios and flow rates among the ideal chemical reactor modules. Values in the tunable parameter matrix are learned by first measuring actual furnace outputs of the coal burning furnace for a known set of actual furnace inputs, and then applying the chemical reactor network, including an initially populated tunable parameter matrix, to a populated input matrix representing the known set of actual furnace inputs. The actual furnace outputs are compared with the output matrix, and the tunable parameter matrix is adjusted based on the comparison. 1. A method for estimating NOx generation in a coal burning furnace , comprising:measuring actual furnace outputs of the coal burning furnace, including NOx generation, for a known set of actual furnace inputs; a plurality of ideal reactor modules;', 'an input matrix defining chemical reactor network inputs; and', 'a tunable parameter matrix defining split ratios and flow rates among the plurality of ideal reactor modules;, 'constructing a chemical reactor network comprisingapplying the chemical reactor network, including an initially populated tunable parameter matrix, to a populated input matrix representing the known set of actual furnace inputs, to create an output matrix including an estimate of NOx generation;making a comparison of the actual furnace outputs with the output matrix;based on the comparison, creating an adjusted tunable parameter matrix.2. The method of claim 1 , wherein the chemical reactor network inputs include concentrations of compositions in coal.3. The method of claim 1 , wherein the chemical reactor network inputs include input air temperature and flow rate.4. The method of claim 1 , wherein the output matrix further includes volumetric flow rate and temperature.5. The method of claim ...

REDUCTION OF FOULING IN HIGH PRESSURE REACTORS

The Application of equations of state to experimental and literature data permits the formation of a model and phase diagram(s) that show under what conditions polyethylene is likely to precipitate out of a high pressure solution of polyethylene in supercritical ethylene. This then permits a better definition to run a high pressure reactor to reduce the likelihood of phase separation, loss of cooling and potentially decomposition of the reactor contents. 1. A method to determine the curve of the liquid liquid equilibrium boundary as a function of molecular weight distribution (MWD) for a multitude of different products comprising from about 80 to about 100 wt. % of ethylene and about 0 up to about 20 weight % of one or more Calpha olefins having a molecular weight from about 8 ,000 to about 500 ,000 produced in super critical ethylene in a high pressure reactor at temperatures from about 80° C. to about 350° C. and pressures from about 100 MPa to about 350 MPa comprising:a) modeling experimental or literature data for the liquid liquid equilibrium using an equation of state model to describe the effects of the molecular weight and the polydispersity of the polyethylene on the liquid liquid equilibrium curveb) determining the composition-specific parameters of the model from a); and,c) applying an equation of state model selected from TPT1, TPT1-MSA and TPT1-RHNC to the temperature, pressure and composition conditions of the reaction to generate the liquid liquid equilibrium boundary and optionally the critical polymer concentration.2. The process according to wherein the reactor is a tubular reactor.3. A process to prepare a liquid polymer lean/liquid polymer rich and liquid liquid phase diagram for a reactor for polymerizing a system comprising a polymer having a weight average molecular weight from about 8 claim 1 ,000 to about 500 claim 1 ,000 comprising from about 80 to about 100 wt % of ethylene and about 0 to about 20 wt % of one or more Calpha olefins in ...

Stable proteins and methods for designing same

A method for designing and selecting a protein having a stabilized structure compared to a corresponding wild type protein, and proteins having at least six amino acid substitutions with respect to a corresponding wild type protein, designed for improved thermal stability, improved specific activity and/or improved expression levels, are provided herein.

Systems and methods for automated alignment, calibration and standardization of electrophoresis data

Systems and methods are provided for improving the analysis of analytes by using electrophoresis apparatus. Exemplary methods provide an increase in the yield of useful results, e.g., quantity and quality of useable data, in automated peak detection, in connection with an electrophoretic separation, e.g., capillary electrophoresis. In various embodiments, the system virtualizes the raw data, transforming the migration time into virtual units thereby allowing the visual comparison of analyte electropherograms and the reliable measurement of unknown analytes. The analytes can be, for example, any organic or inorganic molecules, including but not limited to nucleic acids (DNA, RNA), proteins, peptides, glycans, metabolites, secondary metabolites, lipids, or any combination thereof. Analyte detection can be performed by any method including, but not limited to, fluorescence detection or UV absorption. The present teachings provide, among other things, for consistent comparisons of analyte peaks across samples, across instruments, across runs, and across migration times.

INTELLIGENT PERSONALIZED CHEMICAL SYNTHESIS PLANNING

Embodiments for intelligent discovery of preferred chemical reaction pathways to a synthesized target compound by a processor. Target compound data of a target compound a user intends to synthesize may be received. A preference score for one or more chemical reaction pathways to the target compound may be calculated based on one or more chemical reactions. One or more preferred chemical reaction pathways to the targeted compound may be determined using a modified retrosynthetic analysis according to the preference score for one or more chemical reactions. 1. A method for intelligent discovery of preferred chemical reaction pathways to a synthesized target compound in a computing environment by a processor , comprising:receiving target compound data of a target compound a user intends to synthesize;calculating a preference score for one or more chemical reaction pathways to the target compound based on one or more chemical reactions; anddetermining one or more preferred chemical reaction pathways to the target compound using a modified retrosynthetic analysis according to the preference score for one or more chemical reactions.2. The method of claim 1 , further including detecting one or more user preferences of the one or more chemical reactions.3. The method of claim 1 , further including:receiving a list of chemical reaction pathways preferred by the user; orreceiving a list of chemical reaction pathways non-preferred by the user4. The method of claim 1 , further including:receiving one or more reaction rules from a reaction rule database for determining the one or more preferred chemical reaction pathways; orreceiving one or more reaction types describing a type of reaction for determining the one or more preferred chemical reaction pathways.5. The method of claim 1 , further including:collecting feedback relating to the or more preferred chemical reaction pathways; orsearching for one or more alternative preferred chemical reaction pathways according to the ...

CRYSTALLINE TRANSITION METAL TUNGSTATE PROCESS DATA SYSTEM

A hydroprocessing catalyst has been developed. The catalyst is a crystalline transition metal tungstate material or metal sulfides derived therefrom, or both. The hydroprocessing using the crystalline transition metal tungstate material may include hydrodenitrification, hydrodesulfurization, hydrodemetallation, hydrodesilication, hydrodearomatization, hydroisomerization, hydrotreating, hydrofining, and hydrocracking. A data system comprising at least one processor; at least one memory storing computer-executable instructions; and at least one receiver configured to receive data of a conversion process comprising at least one reaction catalyzed by the catalyst or a metal sulfide decomposition product of the catalyst has been developed. 2. The system of further comprising an Input/Output device to collect the data claim 1 , or evaluate the date claim 1 , or correlate the data claim 1 , or any combination thereof.3. The system of further comprising a transmitter to transmit a signal to the conversion process.4. The system of wherein the signal comprises instructions.5. The system of wherein the signal comprises instructions regarding an adjustment to a parameter.6. The system of further comprising collecting data from multiple systems wherein one system is the parameter data system.7. The system of wherein the processor is configured to generate predictive information or quantitative information.9. The system of further comprising an Input/Output device to collect the data claim 8 , or evaluate the date claim 8 , or correlate the data claim 8 , or any combination thereof.10. The system of further comprising a transmitter to transmit a signal to the conversion process.11. The system of wherein the signal comprises instructions.12. The system of wherein the signal comprises instructions regarding an adjustment to a parameter.13. The system of further comprising collecting data from multiple systems wherein one system is the parameter data system.14. The system of wherein ...

REDUCTION OF FOULING IN HIGH PRESSURE REACTORS

The Application of equations of state to experimental and literature data permits the formation of a model and phase diagram(s) that show under what conditions polyethylene is likely to precipitate out of a high pressure solution of polyethylene in supercritical ethylene. This then permits a better definition to run a high pressure reactor to reduce the likelihood of phase separation, loss of cooling and potentially decomposition of the reactor contents. 1. A method to determine the curve of the liquid liquid equilibrium boundary as a function of molecular weight distribution (MWD) for a multitude of different products comprising from about 80 to about 100 wt. % of ethylene and about 0 up to about 20 weight % of one or more Calpha olefins having a molecular weight from about 8 ,000 to about 500 ,000 produced in super critical ethylene in a high pressure reactor at temperatures from about 80° C. to about 350 ° C. and pressures from about 100 MPa to about 350 MPa comprising:a) modeling experimental or literature data for the liquid liquid equilibrium using an equation of state model to describe the effects of the molecular weight and the polydispersity of the polyethylene on the liquid liquid equilibrium curveb) determining the composition-specific parameters of the model from a); and,c) applying an equation of state selected from PC-SAFT, SAFT-VR, SAFT-LIM soft SAFT, SW-PC-SAFT, CK-PC-SAFT, and GC-SAFT-VR to the temperature, pressure and composition conditions of the reaction to generate the liquid liquid equilibrium boundary and optionally the critical polymer concentration.2. The process according to wherein the reactor is a tubular reactor.3. A process to prepare a liquid polymer lean/liquid polymer rich and liquid liquid phase diagram for a reactor for polymerizing a system comprising a polymer having a weight average molecular weight from about 8 claim 1 ,000 to about 500 claim 1 ,000 comprising from about 80 to about 100 wt % of ethylene and about 0 to about 20 ...

Glass coating specification library

Disclosed herein are methods for characterizing environmental factors that affect glass substrates and then based on those factors, determining the optimal coatings to be applied to glass substrates used in solar energy modules and the like to enhance efficiency, general performance and to reduce operational and maintenance costs. Also disclosed are methods and apparatus for applying coatings to flat substrates including substrate pre-treatment processes, coating processes including flow coating and roll coating; coating curing processes including skin-curing using hot-air knives. Also disclosed are coating compositions and formulations for highly tunable, durable, highly abrasion resistant functionalized anti-reflective coatings.

Method for simulating the self-assembly of block copolymers in order to design a printed circuit, corresponding design method, design system and computer program

A method for simulating a placement of patterns by self-assembly of block copolymers in a contour printed on a plate by lithography includes: extraction of geometric parameters of the contour recorded in a memory; selection, by a processor having access to the memory, of at least one local extremum of an interference figure produced inside the contour on the basis of the geometric parameters of the contour by applying a model for propagation of waves interfering with one another; and provision, by the processor and on the basis of the local extremum, of parameters for placement of at least one pattern intended to be obtained by self-assembly of block copolymers within the contour.

Preparation of Pharmaceutical Dosage Forms Containing Iron (III) Salts

The present invention provides a method for designing a ferric pyrophosphate citrate complex composition containing pyrophosphate, citrate, ferric, sodium, and sulfate ions and calculating and adjusting each salt needed based on a choice of salts that contain the above ions and a desired concentration of each ion in the final product. The present invention also provides a process for preparing a pharmaceutical dosage form of ferric pyrophosphate citrate complex composition in liquid form which is ready to be administrated to patients in need and which maintains the mass balance of ion sources throughout the process. 1. A process for directly preparing a pharmaceutical dosage form of ferric pyrophosphate citrate complex composition comprising:mixing a citrate ion source, a pyrophosphate ion source, and a ferric ion source in an aqueous based vehicle carrier to form a solution, without isolation of a solid form of ferric pyrophosphate citrate complex,wherein the ferric pyrophosphate citrate complex remains in solution throughout the process; andwherein the ferric ion concentration is between about 10-250 mM.2. The process of claim 1 , wherein the ferric pyrophosphate citrate complex composition further comprises a sodium ion.3. The process of claim 2 , wherein the ferric pyrophosphate citrate complex composition further comprises a sulfate ion.4. The process of claim 2 , wherein the sodium ion is provided by up to three different sodium compounds.5. The process of claim 3 , wherein the sulfate ion is provided by up to three different sulfate compounds6. The process of claim 1 ,wherein the ferric ion source is selected from a group consisting of ferric sulfate, ferric sulfate hydrate, ferric chloride, ferric ammonium sulfate, a hydrate thereof, and a combination thereof;wherein the citrate ion source is selected from a group consisting of citric acid, monosodium citrate, disodium citrate, trisodium citrate, a hydrate thereof, and a combination thereof; andwherein the ...

EFFICIENT RETROSYNTHESIS ANALYSIS

Techniques for efficient retrosynthesis analysis are provided. A computer-implemented method for determining whether a target compound can be synthesized using known pathways for similar compounds includes receiving, by a processor, target compound data including a target compound. The method further includes obtaining, by the processor, a similar compound to the target compound, along with a reaction rule for synthesizing the similar compound. The method further includes applying, by the processor, the reaction rule to the target compound to generate a set of precursors. The method further includes generating, by the processor, a notification based on the set of precursors. 1. A computer-implemented method for determining whether a target compound can be synthesized using known pathways for similar compounds , the method comprising:receiving, by a processor, target compound data comprising a target compound;obtaining, by the processor, a similar compound to the target compound;obtaining, by the processor, a reaction rule for synthesizing the similar compound;applying, by the processor, the reaction rule to the target compound to generate a set of precursors; andgenerating, by the processor, a notification based on the set of precursors.2. The computer-implemented method of claim 1 , wherein obtaining the similar compound further comprises retrieving claim 1 , by the processor claim 1 , the similar compound from a database comprising a plurality of compounds.3. The computer-implemented method of claim 2 , wherein the database further comprises a plurality of reaction rules associated with one or more compounds stored in the database and a set of infeasible compounds for which no reaction rules are available.4. The computer-implemented method of claim 1 , wherein obtaining claim 1 , by the processor claim 1 , a similar compound further comprises:calculating, by the processor, a similarity score between the target compound and a compound stored in a database;comparing ...

METHOD OF CHARACTERIZING MOLECULAR DIFFUSION WITHIN A BODY FROM A SET OF DIFFUSION-WEIGHTED MAGNETIC RESONANCE SIGNALS AND APPARATUS FOR CARRYING OUT SUCH A METHOD

A computer-implemented method of characterizing molecular diffusion within a body from a set of diffusion-weighted magnetic resonance signals by computing a weighted average of a plurality of multi-compartment diffusion models comprises a same number of compartments, fitted to a set of diffusion-weighted magnetic resonance signals, the weighted average being computed using weights representative of a performance criterion of each of the models; wherein each of the multi-compartment diffusion models comprises a different number of subsets of compartments, the compartments of a same subset being identical to each other. 1. A computer-implemented method of characterizing molecular diffusion within a body from a set of diffusion-weighted magnetic resonance signals by computing a weighted average of a plurality of multi-compartment diffusion models comprising a same number of compartments , fitted to a set of diffusion-weighted magnetic resonance signals , said weighted average being computed using weights representative of a performance criterion of each of said models; wherein each of said multi-compartment diffusion models comprises a different number of subsets of compartments , the compartments of a same subset being substantially identical to each other.2. The computer-implemented method of claim 1 , comprising the steps of:a) fitting a plurality of nested multi-compartment diffusion models with an increasing number of compartments to said signals, each said model being associated to a respective diffusion profile;b) computing a weight, representative of a performance criterion, for each of said models;c) converting said models into respective extended models having a same number of compartments by replicating each compartment of each model a predetermined number of times; andd) determining an averaged model by computing said weighted average of said extended models using the corresponding weights computed at step b).3. The computer-implemented method of claim 2 , ...

METHOD OF ANALYZING NUMERIC MODEL FOR METAL HYDRIDE TANK

A method of analyzing a numeric model for a metal hydride tank, which calculates the temperature change and the change of a reaction rate and the hydrogen concentration in the alloy resulting from a hydrogen reaction based on various user conditions with respect to metal hydride (MH) alloy tanks having various shapes when MH alloy tanks are actually used. The method includes (a) inputting a temperature (T), a real reaction flow rate (Q), and an initial data value of hydrogen concentration (C) for each cell of a model, (b) calculating a possible reaction rate (R) depending on the temperature (T) and the hydrogen concentration (C) in the metal hydride alloy with respect to each cell, (c) calculating a possible flow rate (Q) with respect to an entire MH alloy region, and (d) calculating a k between the real reaction flow rate (Q) and the possible reaction flow rate (Q). 1. A method of analyzing a numeric model for a metal hydride tank , the method comprising:{'sub': 'R', '(a) inputting a temperature (T), a real reaction flow rate (Q) restricted through user specification, and an initial data value of hydrogen concentration (C) in a metal hydride alloy for each cell of a model;'}{'sub': 'P', '(b) calculating a possible reaction rate (R) depending on the temperature (T) and the hydrogen concentration (C) in the metal hydride alloy for each cell of the model;'}{'sub': 'P', '(c) calculating a possible reaction flow rate (Q) for the entire MH alloy region of the model;'}{'sub': R', 'P, '(d) calculating a k (rate factor) value which is a ratio between the real reaction flow rate (Q) and the possible reaction flow rate (Q);'}{'sub': R', 'R', 'P, '(e) calculating a new real reaction flow rate (Q) through Q=kQ;'}{'sub': R', 'R', 'P, '(f) calculating a real reaction rate (R) in each cell through R=kR;'}(g) calculating hydrogen concentration (C) in the MH alloy;{'sub': 'R', '(h) calculating change of the temperature (T) resulting from heat of reaction depending on the real ...

Device, methods, and graphical interfaces for determination and prediction of chemical technology system parameters

System and calculation method for parameters of a chemical technology system, which are not measured directly or indirectly, on the basis of values of measured chemical technology system parameters with the use of the mathematical models and a portable computing device with a dedicated graphical interface.

Method of identifying the molecular basis of the activity of a drug compound, pharmaceutical compositions, and treatment methods

The present invention relates to a method of identifying the molecular basis of a drug compound's activity. The invention further relates to a pharmaceutical composition, a kit for treating psychosis in a subject, and a method for treating psychosis and/or schizophrenia.

System and Method for Reactive Transport Modeling

The system and method described herein describe using a cross-linkable re-entrant software instances or routine to create software for modeling reactive transport. An arbitrary number of instances of such a routine may be launched and operated independently of each other and each instance of such a routine may be cross linkable. Each instance may access the memory space of other instances. Once one instance of a routine is linked to another instance, the instances may compute the rate at which mass and heat energy move from the first to the second, or vice versa. The system may model of a broad range of problems involving chemical reactions within systems that contain a mobile phase or phases. 1. A method of constructing a numerical model of reactive transport , comprising:defining a domain as a plurality of reactor mediums, wherein each one of the plurality of reactor mediums has a flow relationship with at least one other one of the plurality of reactor mediums;establishing, with at least one processor, a re-entrant software routine for each one of the plurality of reactor mediums; andcreating a link that corresponds to each flow relationship between the plurality of reactor mediums, wherein the link is created for each flow relationship between an instance of the re-entrant software routine for a first reactor medium and an instance of the re-entrant software routine for a second reactor medium.2. The method of claim 1 , wherein the links between the instances of the software routine form at least one of a one-dimensional configuration claim 1 , a branching configuration claim 1 , a networked configuration claim 1 , a two-dimensional configuration claim 1 , or a three-dimensional configuration.3. The method of claim 1 , wherein a flow relationship is movement of a mobile phase or heat energy between the first reactor medium and the second reactor medium.4. The method of claim 1 , further comprising:defining a state for each instance of the software routine, ...

Drug Efficacy Analysis System and Drug Efficacy Analysis Method

The present invention enables statistical analysis of medical practice data with a small number of samples. The following steps are included: a model creation step in which a patient's factor information that is factor information relating to occurrence of an adverse event and includes test values before medication is regression-analyzed and a transition of test value after medication is modeled; and a distribution creation step in which factor information of a patient having the same factor information as the factor information of the patient is virtually generated from the factor information of the patient whose transition of the test value was modeled, and a frequency distribution of each piece of the factor information is generated for a patient whose variation of the test value by medication becomes more than or equal to a fixed value among patients having the generated factor information. 1. A drug efficacy analysis method ,comprising:a model generation step in which a regression analysis is performed on a patient's factor information that is factor information relating to occurrence of an adverse event and includes test values before medication and a transition of the test value after medication is modeled; anda distribution generation step in which factor information of a patient having the same factor information as the factor information of the patient is virtually generated from the factor information of the patient whose transition of the test value was modeled, and a frequency distribution for each piece of the factor information is generated for a patient whose variation of the test value by medication becomes more than or equal to a fixed value among patients who have the generated factor information.2. The drug efficacy analysis method according to claim 1 ,further comprising a verification step of determining existence of significant difference of the frequency distribution by a statistical test.3. The drug efficacy analysis method according to ...

Simulation of Endogenous and Exogenous Glucose/Insulin/Glucagon Interplay in Type 1 Diabetic Patients

A simulator for in-silico testing of Type 1 diabetes patients uses a model that puts in relation plasma concentrations, i.e., glucose G and insulin /, with glucose fluxes, i.e. endogenous glucose production (EGP), glucose rate of appearance (Ra), glucose utilization by the tissues (U), renal extraction (E), and insulin fluxes, i.e., rate of insulin appearance from the subcutaneous tissues (SC) and insulin degradation (D). A module is also included to describe counter-regulation, i.e. glucagon kinetics, secretion and action. A glucagon subcutaneous absorption model enables simulation of dual hormone control. 7. An electronic system as set forth in claim 1 , wherein said population of virtual subjects in said database meet the following criteria:CR≦30 g/UMahalanobis distance lower than that corresponding to the 95% percentilekmax>kminkmin>0.008b<1.8. An electronic system as set forth in claim 1 , wherein said subsystems and modules are implemented as computer executable software stored on a computer-readable storage medium and loaded into an electronic programmable computer.9. An electronic system as set forth in claim 1 , wherein said subsystems and modules are implemented as application specific integrated circuit modules.16. A computer-executable program product as set forth in claim 10 , wherein said population of virtual subjects in said database meet the following criteria:CR≦30 g/UMahalanobis distance lower than that corresponding to the 95% percentilekmax>kminkmin>0.008b<1. This application claims priority under 35 U.S.C. §119(e) and PCT Article 8, of copending U.S. Application Ser. No. 61/842,789, filed 3 Jul. 2013. This application is also related to PCT International Application No. PCT/US2008/067725 entitled “Method, System and Computer Simulation Environment for Testing of Monitoring and Control Strategies in Diabetes,” filed 20 Jun. 2008, U.S. patent application Ser. No. 12/664,444 entitled “Method, System and Computer Simulation Environment for Testing ...

Artificial intelligence based stable materials discovery process

An existing materials database (EMDB) is a compilation of inorganic materials with composition and crystal structures known from prior experimental synthesis and characterization reports, or from ab initio or other computational studies, and includes a composition, structure, and stability value for each material. A hypothetical materials database (HMDB) is an extremely large compilation of materials of unknown stability and synthesizability, with no explicitly available or accessible prior experimental or computational report of their structure-composition combinations. An automated process for efficiently expanding the size of an EMDB includes a cyclical sub-process in which a rapid algorithm provides preliminary stability estimates for hypothetical materials selected from an HMDB, and those materials with a favorable stability prediction undergo a full ab initio analysis to obtain quantitative stability values and are then added to the EMDB. During each iteration of the cyclical sub-process, the rapid algorithm is trained on the EMDB, so that it becomes more effective at providing preliminary stability estimates with each iteration, as the EMDB expands.

CONTROLLED AND PREDICTABLE 2-PATH-WAY DECOMPOSITION OF THERMODYNAMICALLY DOUBLE UNSTABLE OXIDISING AGENTS

Disclosed herein is a method comprising: obtaining characteristics of a cleaning or disinfection application; querying a database comprising experimental relationships, theoretical relationships or both, between the characteristics of the cleaning or disinfection application and a composition; determining one or more compositions suitable for the cleaning or disinfection application based on the characteristics and the database. 1. A method comprising:obtaining characteristics of a cleaning or disinfection application;querying a database comprising experimental relationships, theoretical relationships or both, between the characteristics of the cleaning or disinfection application and a composition;determining one or more compositions suitable for the cleaning or disinfection application based on the characteristics and the database.2. The method of claim 1 , wherein the characteristics are selected from the group consisting of:whether the cleaning or disinfection application includes disinfection, cleaning or both;composition of contaminant to be cleaned in the cleaning or disinfection application;surface from which the contaminant is to be cleaned by the cleaning or disinfection application;whether infectants are inside living cells;whether the infectants are dispersed, or in a biofilm;desirability of surfactants in the one or more compositions;limitation on duration of disinfection;feasibility of rinsing;possible pH;scale of the cleaning or disinfection application;physical form of the one or more compositions;concentration of the one or more compositions;whether colour indication of organic matter is desired in the one or more composition; anda combination thereof.3. The method of claim 1 , further comprising determining conditions for the one or more composition claim 1 , wherein the one or more compositions are applied under the conditions for the cleaning or disinfection application.4. The method of claim 3 , wherein the one or more compositions and the ...

Methods and systems for identifying a drug mechanism of action using network dysregulation

Techniques to identify a mechanism of action of a compound using network dysregulation are disclosed herein. An example method can include selecting at least a first interaction involving at least a first gene, determining a first n-dimensional probability density of gene expression levels for the first gene and one or more genes in a control state, determining a second n-dimensional probability density of gene expression levels for the first gene and one or more genes following treatment using at least one compound, estimating changes between the first probability density and the second probability density, and determining whether the estimated changes are statistically significant.

METHOD FOR DETERMINING DEGREE OF MODIFIED POTENCY OF BIPATHIC MEDICAMENT

The invention comprises a method for determining degree of modified potency of a bipathic medicament. A bipathic medicine is a medicament comprising a therapeutic component and a homeopathic component, wherein the homeopathic component has some physical, chemical or biological affect on the therapeutic component and/or the pharmacological efficacy thereof. An analytical measurement of at least one characteristic parameter of the therapeutic form is made prior to its interaction with the activated-potentiated form. The same analytical measurement(s) are made and after interaction between the therapeutic and activated-potentiated forms. This data is used to confirm the presence of any modified potency is caused by the presence of molecular form in the activated-potentiated form. Further, the claimed analytical measurement of at least one characteristic parameter of the therapeutic form prior to its interaction with the activated-potentiated form and again after such interaction serves to quantify the degree of modifying potency associated with the activated-potentiated form in relative dimensionless activity units (release activity). 1. A method of determining activity of activated-potentiated form of a substance , said method comprising:a) providing an activated-potentiated form of a substance,b) assuring absence of molecular form of the substance in said activated-potentiated form,c) providing a molecular form of said substance,d) measuring at least one physical, chemical or biological parameter (A) of said molecular form of said substance using a suitable analytical method,e) treating said molecular form of said substance with said activated-potentiated form of said substance, and{'sub': 'M', 'f) measuring said at least one physical, chemical or biological parameter (A) of said treated molecular form of said substance using said analytical method,'}{'sub': 'M', 'wherein said activity of said activated-potentiated form of said substance is the degree of difference ...

System and method for generating antibody libraries

The invention relates to system and method for generating an antibody library. Specifically, the invention relates to a computer-implemented system and method for generating a library of antibodies based on a predetermined epitope.

Controlling a Polyolefin Reaction

Methods and systems for controlling a polymerization reaction in a non-sticking regime are disclosed. An exemplary method includes measuring parameters for the polymerization reaction including a reactor temperature and a concentration of an induced condensing agent (ICA) in a polymerization reactor. An equivalent partial pressure ((P ICA ) equiv ) of the ICA is calculated. The polymerization reaction is located in a two dimension space defined by a reactor temperature dimension and a ((P ICA ) equiv ) dimension. The location in the two dimensional space is compared to an non-sticking regime, defined as the space between an upper temperature limit (UTL) curve and a lower temperature limit (LTL) curve. The parameters of the polymerization reaction are adjusted to keep the polymerization reaction within the non-sticking regime.

CATALYST-CONTROLLED ALIPHATIC C-H OXIDATIONS

The invention provides simple small molecule, non-heme iron catalyst systems with broad substrate scope that can predictably enhance or overturn a Substrate Control Catalyst Control substrate's inherent reactivity preference for sp3-hybridized C—H bond oxidation. The invention also provides methods for selective aliphatic C—H bond oxidation. Furthermore, a structure-based catalyst reactivity model is disclosed that quantitatively correlates the innate physical properties of the substrate to the site-selectivities observed as a function of the catalyst. The catalyst systems can be used in combination with oxidants such as hydrogen peroxide to effect highly selective oxidations of unactivated sp3 C—H bonds over a broad range of substrates. 2. The composition of wherein the complex of Formula (I) is an (S claim 1 ,S) enantiomer.3. The composition of wherein the complex of Formula (I) is an (R claim 1 ,R) enantiomer.4. The composition of wherein X is Cl claim 1 , Br claim 1 , AcO claim 1 , TfO claim 1 , CFCO claim 1 , BF claim 1 , ClO claim 1 , ReO claim 1 , AsF claim 1 , or SbF.5. The composition of wherein Land Lare independently acetone claim 1 , acetonitrile claim 1 , or a μ-oxo bridge.6. The composition of wherein R claim 1 , R claim 1 , Rand Rare each independently an alkyl group claim 1 , and R claim 1 , R claim 1 , Rand Rare each independently hydrogen or alkyl.7. The composition of wherein Cand N claim 1 , together with at least one pair of groups selected from the group consisting of Rand R claim 1 , Rand R claim 1 , Rand R claim 1 , and Rand R claim 1 , form at least one ring.8. The composition of wherein Cand C claim 1 , together with at least one pair of groups selected from the group consisting of Rand R claim 1 , Rand R claim 1 , Rand R claim 1 , and Rand R claim 1 , form at least one ring.9. The composition of in combination with an oxidant.10. The composition of wherein the oxidant is hydrogen peroxide claim 9 , ozone claim 9 , a peracid claim 9 , an ...

CONTROL OF ORGANIC IMPURITIES IN POLYCARBONATE SYNTHESIS

Provided are polymerization processes, comprising melt polymerizing a carbonate and a dihydroxy compound in the presence of an amount of a beta organic catalyst so as to give rise to a polycarbonate product, wherein the amount of beta organic catalyst comprises at least one onium salt and also comprises tetraphenyl phosphonium oxide (TPPO), and wherein the TPPO represents less than about 0.3 weight % of the sum of the weights of the at least one onium salt and the TPPO in the amount of beta organic catalyst. 1. A polymerization process comprising:melt polymerizing a carbonate and a dihydroxy compound in the presence of an amount of a beta organic catalyst so as to give rise to a polycarbonate product,wherein the amount of beta organic catalyst comprises at least one onium salt and also comprises tetraphenyl phosphonium oxide (TPPO), andwherein the TPPO represents less than about 0.3 weight % of the sum of the weights of the at least one onium salt and the TPPO in the amount of beta organic catalyst.2. The polymerization process of claim 1 , wherein (a) the at least one onium salt comprises tetramethyl phosphonium acetate claim 1 , tetrapropyl phosphonium acetate claim 1 , tetrabutyl phosphonium acetate claim 1 , or tetraphenyl phosphonium acetate (b) claim 1 , the TPPO represents less than about 0.2 weight % of the sum of the weights of the at least one onium salt and TPPO in the amount of beta organic catalyst claim 1 , or (a) and (b).3. The polymerization process of claim 1 , wherein the melt polymerizing is performed in the presence of an alpha inorganic catalyst that comprises one or more alkali metal salts claim 1 , one or more alkaline earth metal salts claim 1 , or any combination thereof.4. The polymerization process of claim 1 , wherein the polycarbonate product is an oligomerization product having an average molecular weight of less than or equal to about 13 kDalton (polystyrene basis) and wherein the oligomerization product exhibits a Fries rearrangement ...

DESIGN OF POLYMERIC CARRIERS FOR CONTROLLED RELEASE OF MOLECULES

A system and method for design of polymeric carrier for controlled release of molecules is provided. The method includes receiving a plurality of input parameters of a polymeric carrier, a solvent, and molecules to be released from the polymeric carrier from a database and performing Molecular Dynamics (MD) simulations to estimate thermodynamic and transport properties of the polymeric carrier, the solvent and the molecules to be released using on one or more input parameters from the plurality of input parameters. Based on the estimated thermodynamic and transport properties, swelling and degradation kinetics of the polymeric carrier and release kinetics of the molecules to be released from the polymeric carrier is estimated and generating a proposed formulation based on difference between estimated released kinetics and the targeted release kinetics of the molecules. 1. A computer implemented method comprising:receiving a plurality of input parameters of a polymeric carrier, a solvent, and molecules to be released from the polymeric carrier from a database;performing Molecular Dynamics (MD) simulations to estimate thermodynamic and transport properties of the polymeric carrier, the solvent and the molecules to be released using one or more input parameters from the plurality of input parameters;estimating swelling and degradation kinetics of the polymeric carrier and release kinetics of the molecules to be released from the polymeric carrier based on the estimated thermodynamic and transport properties of the polymeric carrier and molecules to be released via multi-physics simulations;comparing the estimated release kinetics with targeted release kinetics of the molecules to be released; andgenerating a proposed formulation based on difference between estimated released kinetics and the targeted release kinetics of the molecules, wherein the proposed formulation comprises parameters associated with the polymeric carrier and the solvent corresponding to the ...

Technique for determining particle properties

A technique for estimating a dissolution property of particles released from a dosage form compacted from granular material is provided. The particles include an Active Pharmaceutical Ingredient, API. As to a method aspect of the technique, a dissolution time-profile, M measured (t), for an amount of the API dissolved from the dosage form is measured. A reference dissolution time-profile, M(t), is determined by integrating a dissolution rate, dM(t)/dt, for the API. The dissolution rate depends on one or more parameters indicative of the dissolution property of the particles. The dissolution property of the particles is estimated by fitting the reference dissolution time-profile to the measured dissolution time-profile. The one or more parameters according to the fitted reference dissolution time-profile represent the estimated dissolution property.

METHODS AND SYSTEMS FOR PROVIDING LABELLED BIOMOLECULES

Aspects of the present disclosure include systems for use in preparing a labelled biomolecule reagent. Systems according to certain embodiments include an input manager for receiving a request for a labelled biomolecule reagent, a memory for storing a dataset having a plurality of labelled biomolecule reagent storage identifiers, a processing module communicatively coupled to the memory and configured to identify one or more labelled biomolecule reagent storage identifiers from the dataset that corresponds to the labelled biomolecule reagent request and an output manager for providing the one or more identified labelled biomolecule reagent storage identifiers. A reagent preparatory apparatus for preparing the labelled biomolecule reagent from an activated biomolecule and activated label is also described. Methods for communicating and receiving a labelled biomolecule reagent request and preparing the subject labelled biomolecule reagents are also provided. 1. A system for use in preparing a labelled biomolecule reagent , the system comprising:an input manager for receiving a request for a labelled biomolecule reagent;a memory for storing a dataset comprising a plurality of labelled biomolecule storage identifiers;a processing module communicatively coupled to the memory and configured to identify one or more labelled biomolecule storage identifiers from the dataset that corresponds to the components of the labelled biomolecule reagent request;an output manager for providing the identified labelled biomolecule storage identifiers.2. The system of claim 1 , wherein the memory comprises a first dataset comprising a plurality of biomolecule storage identifiers for a plurality of activated biomolecules and a second dataset comprising a plurality of label storage identifiers for a plurality of activated labels.3. The system of any one of to claim 1 , wherein the input manager is operatively coupled to a graphical user interface.4. The system of any one of to claim 1 , ...

CONFIGURING MULTIPLE CATALYTIC BEDS

The present disclosure relates generally to methods and systems for achieving enhanced catalytic performance via the strategic arrangement of multiple catalyst beds in series, where each catalyst bed comprises a compositionally-distinct catalyst, and each catalyst facilitates the conversion of the same structural moieties on the reactant to form the same product. Arranging multiple catalyst beds according to the methods and systems disclosed herein allows a predictable enhancement of conversion of the reactant to product without the need for time-consuming experimentation to test all possible catalysts configurations. 1. A process for catalytically converting a reactant to a product , comprising: wherein the first catalyst is compositionally-distinct from the second catalyst,', 'wherein each catalyst facilitates conversion of the same structural moieties on the reactant (A) to form the same product,', 'wherein the first catalyst and the second catalyst are each characterized by distinct kinetic parameters: the first catalyst characterized by a first characteristic reaction order, a first characteristic pre-exponential factor and a first characteristic activation energy, and the second catalyst characterized by a second characteristic reaction order, a second characteristic pre-exponential factor and a second characteristic activation energy;, 'a. providing a first catalyst, a second catalyst and a reactant A,'}b. providing an arrangement of the first catalyst and the second catalyst configured in series according to decreasing value of characteristic reaction order, wherein the arrangement comprises a catalyst that is characterized by the largest value for apparent reaction order located upstream from a catalyst that is characterized by the second largest value for apparent reaction order;c. catalytically converting the reactant A to the product at a suitable temperature and pressure utilizing the arrangement of part (b).2. The process of claim 1 , wherein the ...

DNA METHYLTRANSFERASE 1 TRANSITION STATE STRUCTURE AND USES THEREOF

Methods and systems for obtaining inhibitors of human DNA methyltransferase 1 (DNMT1) are disclosed where the methods involve designing compounds that resemble the DNMT1 transition state. 7. A method of manufacturing an inhibitor of human DNA methyltransferase 1 (DNMT1); the method comprising:{'claim-ref': {'@idref': 'CLM-00001', 'claim 1'}, '(i) obtaining information regarding the design of a chemically stable compound that resembles the molecular electrostatic potential at the van der Waals surface computed from the wave function of the DNMT1 transition state and the geometric atomic volume of the DNMT1 transition state according to ;'}(ii) synthesizing the compound; and(iii) optionally testing the compound for inhibitory activity to DNMT1;to thereby manufacture a compound that is an inhibitor of DNMT1.8. A method of manufacturing an inhibitor of human DNA methyltransferase 1 (DNMT1); the method comprising:{'claim-ref': {'@idref': 'CLM-00002', 'claim 2'}, '(i) obtaining information regarding the design of a chemically stable compound that resembles the molecular electrostatic potential at the van der Waals surface computed from the wave function of the DNMT1 transition state and the geometric atomic volume of the DNMT1 transition state according to ;'}(ii) synthesizing the compound; and(iii) optionally testing the compound for inhibitory activity to DNMT1;to thereby manufacture a compound that is an inhibitor of DNMT1.9. A method of manufacturing an inhibitor of human DNA methyltransferase 1 (DNMT1); the method comprising:{'claim-ref': {'@idref': 'CLM-00003', 'claim 3'}, '(i) obtaining information regarding the design of a chemically stable compound that resembles the molecular electrostatic potential at the van der Waals surface computed from the wave function of the DNMT1 transition state and the geometric atomic volume of the DNMT1 transition state according to ;'}(ii) synthesizing the compound; and(iii) optionally testing the compound for inhibitory activity ...

Rate based identification of reaction points

An apparatus for identifying transition points in a chemical reaction, the apparatus comprising: a property value receiver, configured to receive a plurality of values of a physical property of the chemical reaction, a function calculator, associated with the property value receiver, configured to calculate a function and verify that the function has a line of best fit with a same slope as a linear function connecting two of the received values, the two values pertaining to a start and end of a time period, a difference calculator, associated with the function calculator, configured to calculate a difference between the calculated function and a plurality of the received values pertaining to the time period having the start and end, and a transition point identifier, associated with the difference calculator, configured to identify at least one transition point of the chemical reaction, using the calculated difference.

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. 1. A method for creating a model of composition for a current composite formed by combining a plurality of hydrocarbon streams , the method comprising: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, using a hierarchy of modeling scenarios, a modeling scenario for the current composite based at least in part on a collection of primary data values associated with the profile of the current composite; andcreating, using at least one processor, a model of composition for the current composite based at least in part on the modeling scenario and the collection of primary data values associated with the profile of the current composite.2. The method of claim 1 , wherein the at least one primary data value comprises data related to a property of the current composite.3. The method of claim 2 , wherein the property of the current composite comprises one of a density claim 2 , a sulfur distribution claim 2 , and a boiling point of the current composite.4. The ...

DISPENSER MAPPING APPARATUS FOR MULTI-ANALYSIS AND THE OPERATION METHOD THEREOF

Provided is a dispenser mapping apparatus for multi-analysis and an operation method thereof according to an embodiment. The method may include receiving analysis information—the analysis information including information relating to at least one of a plurality of samples, a detection gene for each of the plurality of samples, and a primer corresponding to the detection gene which are subject to analysis—dividing a reaction plate into a plurality of areas and sequentially arranging the plurality of samples and the plurality of primers on the plurality of areas of the reaction plate. 1. A method for operating a dispenser mapping apparatus for multi-analysis , the method comprising:receiving analysis information, the analysis information including information relating to at least one of a plurality of samples, a detection gene for each of the plurality of samples, and one of a plurality of primers corresponding to the detection gene which are subject to analysis;dividing a reaction plate into a plurality of areas; andsequentially arranging the plurality of samples and the plurality of primers on the plurality of areas of the reaction plate.2. The method of claim 1 , wherein the step of the dividing into the plurality of areas is performed based on at least one of a maximum possible simultaneous dispensing count claim 1 , an interval between dispensing nozzles claim 1 , and an interval between wells of the reaction plate.3. The method of claim 2 , wherein at least one of rows and columns of each of the plurality of areas divided on the reaction plate is the same with the maximum possible simultaneous dispensing count.4. The method of claim 1 , further comprising:grouping at least one of the plurality of samples and the plurality of primers into at least one group based on the analysis information,wherein the step of the arranging of the plurality of samples and the plurality of primers is performed based on a result of the step of the grouping, andwherein a number of ...

Method of Binding Site and Binding Energy Determination by Mixed Explicit Solvent Simulations

It is described a method of binding site and binding energy determination by mixed explicit solvent all-atoms molecular dynamics simulations. The macromolecular target for which high affinity binders are sought is simulated in several mixed solvent environments comprising water and at least one amphiphilic organic co-solvent. The simulations are run so that the mixture of solvents are free to react to the presence of the target without the addition of any forces other than those found in the original potential. A correction is applied that helps dissociating the distribution of the different chemical groups found in the amphiphilic organic solvents when calculating their free energies of binding. Additionally, a second correction can be applied accounting for the aggregation of said solvents. The correction helps determining more meaningful absolute, and more accurate relative free energies of binding that can be applied in the rational design of new binders to macromolecular targets. 1. A method of computational chemistry for calculating binding free energies of a binding molecule to a macromolecular receptor using data derived from classical simulations , which are carried out in a mixed explicit solvent , comprising:a) inputting the 3D structure of a macromolecular receptor in a computer system;b) building at least one co-solvated simulation system comprising the macromolecular receptor and a mixture of explicit solvents comprising water and at least one organic amphiphilic co-solvent;c) assigning atom types to the atoms in the solvent molecules of the at least one co-solvated simulation system of step b);d) calculating at least one trajectory of the at least one co-solvated simulation system;e) partitioning the at least one co-solvated simulation system into volume elements;f) counting the presence of each solvent atom type in each volume element along the at least one trajectory of the at least one co-solvated simulation system to give the total occupancy over ...

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.

Process for determining the reaction mechanism of a reaction and associated device

The method according to the invention includes choosing a reaction presumed reaction mechanism; selecting, for said mechanism, at least one first function characteristic of a thermokinetic property that is invariant with the periodic variation frequency of a control parameter influencing said reaction, the first characteristic function being calculated at least from first-order oscillation amplitudes of the concentration of at least one of the species involved in said reaction. The method includes calculating a plurality of values of the first characteristic function from first-order oscillation amplitudes obtained experimentally and analyzing the calculated values of the first characteristic function to determine whether the first characteristic function is constant based on the calculated values, and if the first characteristic function is constant, assigning the presumed mechanism to said reaction.

Networks For Organic Reactions And Compounds

A method for analyzing a collection of organic chemical reactions and compounds reported in the literature in the form of a complex network in either a normal, one-mode graph or a bipartite graph is disclosed. Also disclosed are methods, algorithms, computer-readable storage mediums and other applications derived from the analysis of this graph/network theory.

RNA APTAMER ISOLATION VIA DUAL-CYCLE (RAPID) SELECTION

The present invention relates to a method for selecting an aptamer for a target molecule. The method involves providing a random oligonucleotide library comprising a plurality of unique random sequence oligonucleotides; providing a target mixture comprising at least one target molecule; and subjecting the random oligonucleotide library and the target mixture to at least one round of an aptamer isolation protocol to yield at least one aptamer for the target molecule, wherein a round of the aptamer isolation protocol comprises at least one selection cycle followed by an amplification cycle. The present invention also relates to systems and devices for implementing or performing the method of the present invention. The present invention further relates to using the method to isolate aptamers for high-throughput sequencing analysis and other aptamer analysis protocols. 1. A method for selecting an aptamer for a target molecule , said method comprising:providing a random oligonucleotide library comprising a plurality of unique random sequence oligonucleotides;providing a target mixture comprising at least one target molecule; andsubjecting the random oligonucleotide library and the target mixture to at least one round of an aptamer isolation protocol to yield at least one aptamer for the target molecule, wherein a round of the aptamer isolation protocol comprises at least one selection cycle followed by an amplification cycle,wherein said at least one selection cycle comprises: (i) contacting the random oligonucleotide library with the target mixture to bind oligonucleotides to the target molecule; and (ii) isolating the bound oligonucleotides to yield an enriched oligonucleotide pool comprising a plurality of high affinity oligonucleotides that bind with specificity to the target molecule; andwherein said amplification cycle comprises subjecting the enriched oligonucleotide pool to an amplification process to yield an amplified oligonucleotide pool comprising an ...

CREATION OF NEW CHEMICAL COMPOUNDS HAVING DESIRED PROPERTIES USING ACCUMULATED CHEMICAL DATA TO CONSTRUCT A NEW CHEMICAL STRUCTURE FOR SYNTHESIS

A computer implemented method of generating new chemical compounds is provided. The method includes preparing a data-driven substructure feature vector for each of a plurality of chemical compounds for which a chemical or physical property is known. The method further includes preparing a predefined component feature vector, creating a regression model to predict a target value for the chemical or physical property, and performing a search algorithm to identify substructure features that affect the target value for the chemical or physical property. The method further includes generating a candidate structure having the target value for the chemical or physical property, and synthesizing the candidate structure. 1. A computer implemented method of generating new chemical compounds , comprising:preparing a data-driven substructure feature vector for each of a plurality of chemical compounds for which a chemical or physical property is known;preparing a predefined component feature vector;creating a regression model to predict a target value for the chemical or physical property;performing a search algorithm to identify substructure features that affect the target value for the chemical or physical property;generating a candidate structure having the target value for the chemical or physical property; andsynthesizing the candidate structure.2. The computer implemented method of claim 1 , further comprising testing the synthesized candidate structure to determine the actual value for the chemical or physical property.3. The computer implemented method of claim 1 , further comprising receiving input from a user claim 1 , wherein the input is a selection of one chemical or physical property and the target value for the selected property.4. The computer implemented method of claim 1 , wherein the data-driven substructure feature vector uses simplified molecular-input line-entry system (SMILES) grammar to represent the plurality of chemical compounds claim 1 , and the ...

Web-based computer-aided method and system for providing personalized recommendations about drug use, and a computer-readable medium

The present invention relates to a web-based computer-aided method and a system for providing personalized recommendations about drug use, based on pharmacogenetic information regarding genes and genetic variants associated to metabolism and genes and genetic variants which are not associated to metabolism, and which comprises automatically generating and displaying, by means of a graphical user interface (GUI) of a dynamic webpage, the personalized recommendations highlighting the ones associated to the highest adverse drug reactions. 1. A web-based computer-aided method for providing personalized recommendations about drug use , comprising performing the following steps:acquiring genetic information about a patient, including single nucleotide polymorphisms (SNPs), wherein said genetic information includes information regarding genes and genetic variants associated to metabolism and information regarding genes and genetic variants which are not associated to metabolism;processing said acquired genetic information together with selected pharmacogenetic information about several drugs to generate personalized pharmacogenetic information for said patient;automatically generating and displaying on a user display a plurality of personalized recommendations for said patient, regarding several drugs, from said generated personalized pharmacogenetic information; andvisually highlighting, among said plurality of displayed personalized recommendations, those recommendations associated to risk of adverse drug reactions, following a risk criterion;wherein the method comprises generating a dynamic webpage from contents regarding at least said plurality of personalized recommendations, providing a graphical user interface (GUI) from said dynamic webpage, and performing said displaying and visually highlighting of personalized recommendations by means of said graphical user interface (GUI);wherein at least part of said personalized recommendations do not refer to drug dosage, ...

METHOD FOR CONFIGURING A PRODUCTION PLANT DESIGNED FOR PERFORMING AT LEAST ONE CHEMICAL REACTION

Method for configuring a production plant designed for performing at least one chemical reaction, wherein the production plant has at least one plant module, and a plant module for configuring the production plant, which plant module is chosen from a module database running on a first server system and/or is combined from a component database running on a second server system. 1. A method for configuring a production plant designed for performing at least one chemical reaction ,the production plant having at least one plant module, and a plant module being selected from a module database running on a first server system and/or being compiled from a component database running on a second server system in order to configure the production plant, and manual first input of process-specific technical requirements imposed on a plant module to a query mask of the module database and confirmation of the input;', 'comparison of the first input with at least one technical parameter of the multiplicity of plant modules, which is stored in the module database and defines a process-specific property of a respective plant module, on the first server system and, in the event of a negative result:', 'identification of at least one plant module, the process-specific property of which does not comply with the process-specific technical requirements, in an output mask of the module database;', 'identification of at least one part component of the identified plant module which does not comply with the requirements imposed on the plant module, and/or identification of a technical parameter of a series component of the part component of the identified plant module which does not comply with the requirements imposed on the plant module;', 'manual and/or automatic second input of process-specific technical requirements for the identified part component and/or of the technical parameter of the series component to a query mask of the component database;', 'comparison of the second input with ...

Methods for Determining Transition Metal Compound Concentrations in Multicomponent Liquid Systems

Methods for simultaneously determining the concentrations of transition metal compounds in solutions containing two or more transition metal compounds are described. Polymerization reactor systems providing real-time monitoring and control of the concentrations of the transition metal components of a multicomponent catalyst system are disclosed, as well as methods for operating such polymerization reactor systems, and for improving methods of preparing the multicomponent catalyst system. 1. A process for preparing a catalyst composition , the process comprising:(I) contacting a first transition metal compound, a second transition metal compound, a solid activator, and an optional co-catalyst to form the catalyst composition; [{'sub': 1', '2, '(i) providing a first reference absorbance profile (F) of the first transition metal compound in a first reference solution at a first known concentration, and a second reference absorbance profile (F) of the second transition metal compound in a second reference solution at a second known concentration;'}, '(ii) submitting a sample of the solution to a sample chamber;', '(iii) irradiating the sample in the chamber with a light beam at a wavelength in the UV-visible spectrum;', {'sub': 1', '1', '2', '2, 'sup': '2', '(iv) generating a sample absorbance profile of the sample, and calculating a curve having the formula βF+βFto fit the sample absorbance profile to a least-squares regression fit value (R) of at least 0.9; wherein, {'sub': '1', 'βis a first weighting coefficient;'}, {'sub': '1', 'Fis the first reference absorbance profile of the first transition metal compound in the first reference solution at the first known concentration;'}, {'sub': '2', 'βis a second weighting coefficient; and'}, {'sub': '2', 'Fis the second reference absorbance profile of the second transition metal compound in the second reference solution at the second known concentration; and'}, {'sub': 1', '2, '(v) multiplying the first known concentration ...

Microbiome Modulation Index

The disclosure provides methods and systems for characterizing the effects of an agent on one or more microbial communities. 1. A method for characterizing an agent comprising:a. enumerating abundance of one or more microbial taxa or related chemical species in one or more first samples obtained from a first subject prior to administering the agent to the subject;b. administering the agent to the first subject;c. enumerating abundance of the one or more microbial taxa or related chemical species in one or more second samples obtained from the first subject after the administering the agent to the first subject; i. the enumerating abundance of the one or more microbial taxa or related chemical species in one or more first samples obtained from a first subject prior to administering the agent to the subject in step (a);', 'ii. the enumerating abundance of the one or more microbial taxa or related chemical species in one or more second samples obtained from the first subject after the administering the agent to the first subject in step (b); and', 'iii. at least one of a prevalence weight, a variability weight, or a condition importance weight., 'd. generating an index for the agent using2. The method of claim 1 , further comprising comparing the index with one or more reference indices claim 1 , wherein the comparing is used to make a health decision with respect to the agent.3. The method of claim 1 , wherein the variability weight is generated using the relative abundance variability of each of the one or more microbial taxa or related chemical species in samples obtained from the first subject claim 1 , wherein the agent has not been administered to the first subject.4. The method of claim 1 , wherein the prevalence weight is calculated using the relative abundance of each of the microbial taxa or related chemical species in third samples obtained from a second subject.5. The method of claim 4 , wherein the first subject and the second subject are of a different ...

METHOD AND SYSTEM OF AUTOMATED DETERMINATION OF THE OPTIMAL VALUES OF CHEMICAL TECHNOLOGY SYSTEM'S FUNCTIONING PARAMETERS IN REAL TIME MODE

The system and method of automated determination of the optimal parameters' values of chemical technology system (CTS) functioning in real time mode. The technical result of CTS optimization consists in determining the optimal values of CTS parameters in real time mode on the basis of the current values of CTS functioning parameters and prediction of the values of CTS functioning parameters through a time interval. The result is achieved by supplementing CTS data array by using a mathematical model, including the thermodynamic process description. On the basis of the obtained data array, a mathematical model is formed, based on a statistical modeling or machine learning, which allows to determine the necessary parameters of CTS in real time mode and the values of CTS parameters through a time interval. Based on CTS description in real time mode and the prediction of CTS state through a time interval, the optimal values of CTS functioning parameters in real time mode are determined. 1. The system of automated determination of the optimal values of chemical technology system functioning parameters in real time mode which includes chemical technology system's data , a thermodynamic model for supplementing chemical technology system's data with missing values , a statistical model the formation of which determines the values of chemical technology system's parameters at a particular moment the values of chemical technology system's parameters after a time interval and an optimization unit calculating the optimal values of chemical technology system's functioning parameters on the basis of the values of chemical technology system's parameters at a particular moment and the values of chemical technology system's parameters after a time interval.21. A system according to cl. where the frequency of measurement of the values of chemical technology system's data is within the range from 1 second to 480 seconds , preferably from 20 seconds to 60 seconds.31. A system according ...

METHODS FOR PREDICTING LIKELIHOOD OF SUCCESSFUL EXPERIMENTAL SYNTHESIS OF COMPUTER-GENERATED MATERIALS BY COMBINING NETWORK ANALYSIS AND MACHINE LEARNING

One aspect of the disclosure relates to systems and methods for determining probabilities of successful synthesis of materials in the real world at one or more points in time. The probabilities of successful synthesis of materials in the real world at one or more points in time can be determined by representing the materials and their pre-defined relationships respectively as nodes and edges in a network form, and computation of the parameters of the nodes in the network as input to a classification model for successful synthesis. The classification model being configured to determine probabilities of successful synthesis of materials in the real world at one or more points in time. 1. A system configured to determine a probability of successful synthesis of a material in the real world at one or more points in time , the system comprising: obtain material network information defining a network for a set of previously synthesized materials, the material network information including node information, edge information, and discovery information, the node information characterizing previously synthesized materials represented by nodes in the network, the edge information representing connections between the previously synthesized materials based on shared components between individual ones of the previously synthesized materials, wherein the edge information further represents connections between the previously synthesized materials based on other relationship between the previously synthesized materials including relationships derived from thermodynamic co-existence information and/or phase diagrams, the discovery information defining points in time the individual previously synthesized materials in the network were first synthesized in the real world;', 'determine network parameter information for the network of the period of time, the network parameter information specifying sets of parameter values of the previously synthesized materials, wherein the sets of ...

CRYSTALLINE METALLOPHOSPHATES, THEIR METHOD OF PREPARATION, AND USE

A family of crystalline microporous metallophosphates designated AlPO-90 has been synthesized represented by the empirical formula 2. The system of wherein said hydrocarbon conversion processes are selected from the group consisting of cracking claim 1 , hydrocracking claim 1 , alkylation of both aromatics and isoparaffin claim 1 , isomerization claim 1 , polymerization claim 1 , reforming claim 1 , hydrogenation claim 1 , dehydrogenation claim 1 , transalkylation claim 1 , dealkylation claim 1 , hydration claim 1 , dehydration claim 1 , hydrotreating claim 1 , hydrodenitrogenation claim 1 , hydrodesulfurization claim 1 , methanol to olefins claim 1 , methanation and a syngas shift process3. The system of wherein the separation of molecular species is in an operation of an adsorption heat pump wherein water vapor is adsorbed by said microporous crystalline material.4. The process of wherein the at least one unit or stream is not in direct fluid communication with the conversion process.5. The system of further comprising an Input/Output device to collect the data.6. The system of wherein the processor is configured to evaluate the data.7. The system of wherein the processor is configured to correlate the data.8. The system of further comprising a transmitter to transmit a signal to the conversion process.9. The system of wherein the signal comprises instructions.10. The system of wherein the signal comprises instructions regarding an adjustment to a parameter.11. The system of further comprising collecting data from multiple systems wherein one system is the parameter data system.12. The system of wherein the processor is configured to generate predictive information.13. The system of wherein the processor is configured to generate quantitative information.15. The method of further comprising at least one of displaying or transmitting or analyzing the received data.16. The method of further comprising analyzing the received data to generate at least one instruction ...

Controlling a polyolefin reaction

Methods and systems for controlling a polymerization reaction in a non-sticking regime are disclosed. An exemplary method includes measuring parameters for the polymerization reaction including a reactor temperature and a concentration of an induced condensing agent (ICA) in a polymerization reactor. An equivalent partial pressure ((P ICA ) equiv ) of the ICA is calculated. The polymerization reaction is located in a two dimension space defined by a reactor temperature dimension and a ((P ICA ) equiv ) dimension. The location in the two dimensional space is compared to an non-sticking regime, defined as the space between an upper temperature limit (UTL) curve and a lower temperature limit (LTL) curve. The parameters of the polymerization reaction are adjusted to keep the polymerization reaction within the non-sticking regime.

Method of quantitative determination of nonisothermal thermooxidative degration effects of a polyolefin material comprising a residual catalyst

A method for quantitative determination of nonisothermal thermooxidative degradation effects of a polyolefin material containing a residual catalyst. The method includes determining a first thermooxidative degradation by obtaining a thermogravimetric analysis spectrum of polyolefin, and then modifying the first thermooxidative degradation based on a structure of the residual catalyst to obtain final thermooxidative degradation properties of the polyolefin.

Selective oligomerization catalysts and methods of identifying same

A method comprising obtaining a control catalyst set having a plurality of members each having a control characteristic, wherein the members of the control catalyst set comprise a transition metal and an organic ligand, selecting an intermediate formed during a catalytic cycle of each member of the control catalyst set, geometrically and energetically optimizing a structure of the intermediate, determining one or more characteristics of the geometrically and energetically optimized structure of the intermediate, determining a mathematical relationship between the control characteristic and the one or more characteristics of the geometrically and energetically optimized structure of the intermediate, utilizing the mathematical relationship to identify one or more members of a sample catalyst set having a control characteristic within a desired range, contacting the identified sample catalyst with a reactant under conditions suitable for the formation of product, and recovering the product.

Reduction of fouling in high pressure reactors

The Application of equations of state to experimental and literature data permits the formation of a model and phase diagram(s) that show under what conditions polyethylene is likely to precipitate out of a high pressure solution of polyethylene in supercritical ethylene. This then permits a better definition to run a high pressure reactor to reduce the likelihood of phase separation, loss of cooling and potentially decomposition of the reactor contents.

Reduction of fouling in high pressure reactors

The Application of equations of state to experimental and literature data permits the formation of a model and phase diagram(s) that show under what conditions polyethylene is likely to precipitate out of a high pressure solution of polyethylene in supercritical ethylene. This then permits a better definition to run a high pressure reactor to reduce the likelihood of phase separation, loss of cooling and potentially decomposition of the reactor contents.

Reduction of fouling in high pressure reactors

The Application of equations of state to experimental and literature data permits the formation of a model and phase diagram(s) that show under what conditions polyethylene is likely to precipitate out of a high pressure solution of polyethylene in supercritical ethylene. This then permits a better definition to run a high pressure reactor to reduce the likelihood of phase separation, loss of cooling and potentially decomposition of the reactor contents.

Method for selecting photoinitiator systems

The invention relates to a method of selecting photoinitiator systems comprising at least one sensitizer and at least one coinitiator, for photopolymer formulations for producing holographic media.

Methods and computer program products for compression of sequencing data

A compression method includes: measuring a waveform associated with a chemical event occurring on a sensor array, wherein the waveform comprises a plurality of measured values and the chemical event is indicative of a number of nucleotide incorporations in a genetic sequencing reaction; applying a first compression process to the waveform, the first compression process including a truncating of data corresponding to a portion of the waveform that is not related to nucleotide incorporations in the genetic sequencing reaction; and applying a second compression process to the waveform, the second compression process including a data substitution process that replaces at least a portion of the waveform with a plurality of coefficients representative of the portion of the waveform.

Epoxidation reactions and operating conditions thereof

A method of producing an alkylene oxide includes passing a reaction mixture comprising alkylene, oxygen and a gaseous chlorine-containing promoter species over a supported catalyst containing silver and a promoting amount of rhenium to undergo an epoxidation reaction at a first operating condition. The method further includes subsequently performing the epoxidation reaction at a preferred operating condition. The preferred operating condition is characterized by an efficiency of the epoxidation reaction toward the alkylene oxide where the efficiency is lower than that of a maximum efficiency achievable at an operating temperature corresponding to the preferred operating condition.

Bio drive apparatus, and assay method using the same

A non-optical bio-disc, a bio-disc device including the non-optical bio-disc and/or optical disc, a bio-driver apparatus in which a controller disc including a controller for the bio-disc is installed, and an assay method using the same, which are suitable for labs-on-a-chips for various diagnostic assays, nucleic acid hybridization assays, and immunoassays, are provided. The bio-driver apparatus is compatible with general optical discs, including audio, CD-ROMs, DVD players, etc. Thus, the bio-driver apparatus and the assay method offer and economical and convenient alternative to existing products. In addition, the bio-driver apparatus can be readily and easily applied in connection with a computer for remote diagnosis via the internet.

프로세스를 모니터링하기 위한 시스템 및 방법

본 발명은, 프로세스 입력-출력 데이터에 관련된 다차원 프로세스 데이터 도메인에서의 프로세스 데이터의 세트에 의해 결정되는 프로세스를 모니터링하기 위한 시스템에 관련되며, 그 시스템은, 복수의 이력 프로세스 데이터 세트들을 입수하기 위한 수단; 다변량 데이터 분석을 수행함으로써, 다차원 프로세스 데이터 도메인으로부터, 더 낮은 차원의 모델 데이터 도메인으로의 변환을 획득하기 위한 수단; 및 프로세스를 모니터링하기 위해, 현재의 프로세스 데이터 세트를 모델 데이터 세트로 변환시키기 위한 수단을 포함한다. 본 발명은 추가로, 프로세스 입력-출력 데이터를 표현하는 다차원 프로세스 데이터 도메인에서의 프로세스 데이터의 세트에 의해 결정되는 프로세스를 모니터링하기 위한 방법에 관련되며, 그 방법은, 복수의 이력 프로세스 데이터 세트들을 입수하는 단계; 다변량 데이터 분석을 수행함으로써, 다차원 프로세스 데이터 도메인으로부터, 더 낮은 차원의 모델 데이터 도메인으로의 변환을 획득하는 단계; 및 프로세스를 모니터링하기 위해, 현재의 프로세스 데이터 세트를 모델 데이터 세트로 변환시키는 단계를 포함한다.

생화학적 합성의 경로에 대한 평가 방법 및 장치

생-화학적 합성 경로에 대한 평가 방법에 관한 발명이 개시된다. 구체적으로, 입력 데이터(화학적 경로, 반응, 분자)에 대해 평가를 수행하는 방법으로서, 입력 데이터를 처리하여 분자 하부구조의 연관성, 분자 변형 타입들로 분류된 하나 이상의 분자 하부구조들의 연관성, 반응 변형 타입의 연관성 중 어느 하나의 특징을 추출하여, 화학적 지식베이스(chemical knowledgebase)로부터 추출한 연관성 척도(association measure)에 기초하여 입력 데이터들에 대해 순위를 부여하거나 필터링을 수행하여, 적절한 화학적 경로 및/또는 반응 및/또는 분자를 선택할 수 있다.

유기체에서 생화학적 반응이 일어날 가능성을 평가하는 방법 및 디바이스

유기체에서 생화학적 반응이 일어날 가능성을 평가하는 방법 및 장치는, 유기체 및 평가될 생화학적 반응들에 대한 입력을 수신하고, 지식베이스를 참조하여 생화학적 반응들 각각에 대한 반응 가능성 스코어를 계산하고, 유기체에서 일어날 가능성이 높은 생화학적 반응을 선택한다.

용제 반응성을 결정하는 구조적 효과에 대한 유사성 평가 방법 및 이를 이용한 시스템

본 발명은 용제의 반응성을 결정하는 구조적 효과에 대한 유사성 평가 방법 및 이를 이용한 시스템에 관한 것으로서, 보다 자세하게는 용제가 다른 물질과 반응 시 반응성에 영향을 주는 용제의 구조적인 효과를 정량적으로 측정할 수 있는 새로운 평가 방법 및 이를 이용한 시스템에 관한 것이다.

Similarity evaluation method for structural effect determining solvent reactivity, and system using same

This invention relates to a method of evaluating the similarity of structural effects of solvents determining solvent reactivity and a system using the same, and more particularly to a novel evaluation method that is able to quantitatively measure the structural effect of a solvent having an influence on reactivity upon reaction of the solvent with a predetermined material and to a system using the same.

타겟 화합물의 경로를 선택하는 방법 및 디바이스

생화학적(biochemical) 프로세스 및 화학적(chemical) 프로세스를 결합하여 타겟 화합물의 경로(pathway)를 선택하는 방법 및 디바이스는, 타겟 화합물의 합성 또는 타겟 화합물로의 분해를 위한 경로에 대한 입력을 수신하고, 경로를 형성하는 반응 단계들에 대한 하이브리드 배열들을 예측하고, 경로 타당성 스코어를 계산하고, 경로 타당성 스코어에 기초하여 적어도 하나의 하이브리드 배열을 선택한다

화학 반응에 대한 인실리코 예측 방법 및 장치

화학 반응에 대한 인실리코(in silico) 예측을 하기 위해, 화학적 전환을 위한 하나 이상의 규칙으로부터 규칙 파이프라인(rule pipeline)을 설계하고, 하나 이상의 입력 분자를 설계된 규칙 파이프라인을 이용하여 처리하여, 규칙 파이프라인의 처리된 결과에 기초하여 화학 반응을 예측하는 방법에 관한 것이다.

Rate based identification of reaction points

An apparatus for identifying transition points in a chemical reaction, the apparatus comprising: a property value receiver, configured to receive a plurality of values of a physical property of the chemical reaction, a function calculator, associated with the property value receiver, configured to calculate a function and verify that the function has a line of best fit with a same slope as a linear function connecting two of the received values, the two values pertaining to a start and end of a time period, a difference calculator, associated with the function calculator, configured to calculate a difference between the calculated function and a plurality of the received values pertaining to the time period having the start and end, and a transition point identifier, associated with the difference calculator, configured to identify at least one transition point of the chemical reaction, using the calculated difference.

Method for determining degree of modified potency of bipathic medicament

The invention comprises a method for determining degree of modified potency of a bipathic medicament. A bipathic medicine is a medicament comprising a therapeutic component and a homeopathic component, wherein the homeopathic component has some physical, chemical or biological affect on the therapeutic component and/or the pharmacological efficacy thereof. An analytical measurement of at least one characteristic parameter of the therapeutic form is made prior to its interaction with the activated-potentiated form. The same analytical measurement(s) are made and after interaction between the therapeutic and activated-potentiated forms. This data is used to confirm the presence of any modified potency is caused by the presence of molecular form in the activated-potentiated form. Further, the claimed analytical measurement of at least one characteristic parameter of the therapeutic form prior to its interaction with the activated-potentiated form and again after such interaction serves to quantify the degree of modifying potency associated with the activated-potentiated form in relative dimensionless activity units (release activity).

Catalyst-controlled aliphatic C—H oxidations

The invention provides simple small molecule, non-heme iron catalyst systems with broad substrate scope that can predictably enhance or overturn a substrate's inherent reactivity preference for sp3-hybridized C—H bond oxidation. The invention also provides methods for selective aliphatic C—H bond oxidation. Furthermore, a structure-based catalyst reactivity model is disclosed that quantitatively correlates the innate physical properties of the substrate to the site-selectivities observed as a function of the catalyst. The catalyst systems can be used in combination with oxidants such as hydrogen peroxide to effect highly selective oxidations of unactivated sp3 C—H bonds over a broad range of substrates.

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.

System and method of predicting pollutant emissions of a vehicle with simultaneous chemical kinetics and emissions calculations

The invention is a system for predicting emissions of pollutants from a vehicle equipped with an engine using processors ( 3 ) to determine emission of pollutants. The processors include a first group of processors ( 1 ) for carrying out calculations of chemical kinetics for determining the amounts of chemical compounds present in a chemical reaction in the engine and a second group of processors ( 2 ) for carrying out calculations of emission of pollutants simultaneously with the calculation of chemical kinetics, allowing determination of the emission of pollutants from the calculated amounts of chemical compounds. The first group of processors ( 1 ) has a global supervisor processor ( 4 ) allowing storing data required for the calculations and to distribute the calculations to clusters ( 5 ) of processors.

Cumulative differential chemical assay identification

An apparatus comprising: a value receiver, configured to receive fluorescence values measured during a chemical reaction involving a test sample, each value pertaining to a respective physical parameter value, a difference calculator, configured to calculate differences, each difference being between respective one of the measured fluorescence values and one of reference fluorescence values of a reference sample, each reference fluorescence value pertaining to a respective physical parameter value, a cumulative index calculator, configured to calculate a cumulative index, by selecting a first difference among the calculated differences, and selecting and adding to the first difference differences, each one of the added differences being selected according to a proximity standard applied on each two differences selected in a sequence, the proximity standard being based on proximity of physical parameter values and difference size, and a similarity determiner, configured to determine similarity between the samples, using the calculated cumulative index.

Photoresist simulation

A processor based method for measuring dimensional properties of a photoresist profile by determining a number acid generators and quenchers within a photoresist volume, determining a number of photons absorbed by the photoresist volume, determining a number of the acid generators converted to acid, determining a number of acid and quencher reactions within the photoresist volume, calculating a development of the photoresist volume, producing with the processor a three-dimensional simulated scanning electron microscope image of the photoresist profile created by the development of the photoresist volume, and measuring the dimensional properties of the photoresist profile.