DE69620238D1 - Verfahren zum vorhersagen der chemischen und physikalischen eigenschaften von komplexen mischungen - Google Patents

Verfahren zum vorhersagen der chemischen und physikalischen eigenschaften von komplexen mischungen

Info

Publication number
DE69620238D1
DE69620238D1 DE69620238T DE69620238T DE69620238D1 DE 69620238 D1 DE69620238 D1 DE 69620238D1 DE 69620238 T DE69620238 T DE 69620238T DE 69620238 T DE69620238 T DE 69620238T DE 69620238 D1 DE69620238 D1 DE 69620238D1
Authority
DE
Germany
Prior art keywords
predicting
chemical
physical properties
complex mixtures
mixtures
Prior art date
Legal status (The legal status is an assumption and is not a legal conclusion. Google has not performed a legal analysis and makes no representation as to the accuracy of the status listed.)
Expired - Fee Related
Application number
DE69620238T
Other languages
English (en)
Other versions
DE69620238T2 (de
Inventor
R Ashe
D Kelly
Chong Lau
T Pho
Current Assignee (The listed assignees may be inaccurate. Google has not performed a legal analysis and makes no representation or warranty as to the accuracy of the list.)
ExxonMobil Technology and Engineering Co
Original Assignee
ExxonMobil Research and Engineering Co
Priority date (The priority date is an assumption and is not a legal conclusion. Google has not performed a legal analysis and makes no representation as to the accuracy of the date listed.)
Filing date
Publication date
Application filed by ExxonMobil Research and Engineering Co filed Critical ExxonMobil Research and Engineering Co
Publication of DE69620238D1 publication Critical patent/DE69620238D1/de
Application granted granted Critical
Publication of DE69620238T2 publication Critical patent/DE69620238T2/de
Anticipated expiration legal-status Critical
Expired - Fee Related legal-status Critical Current

Links

Classifications

    • H—ELECTRICITY
    • H01—ELECTRIC ELEMENTS
    • H01J—ELECTRIC DISCHARGE TUBES OR DISCHARGE LAMPS
    • H01J49/00—Particle spectrometers or separator tubes
    • H01J49/0027—Methods for using particle spectrometers
    • H01J49/0031—Step by step routines describing the use of the apparatus
    • G—PHYSICS
    • G01—MEASURING; TESTING
    • G01N—INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
    • G01N33/00—Investigating or analysing materials by specific methods not covered by groups G01N1/00 - G01N31/00
    • G01N33/26—Oils; Viscous liquids; Paints; Inks
    • G01N33/28—Oils, i.e. hydrocarbon liquids
    • G01N33/2829—Mixtures of fuels
    • H—ELECTRICITY
    • H01—ELECTRIC ELEMENTS
    • H01J—ELECTRIC DISCHARGE TUBES OR DISCHARGE LAMPS
    • H01J49/00—Particle spectrometers or separator tubes
    • H01J49/02—Details
    • H01J49/04—Arrangements for introducing or extracting samples to be analysed, e.g. vacuum locks; Arrangements for external adjustment of electron- or ion-optical components
    • H01J49/0422—Arrangements for introducing or extracting samples to be analysed, e.g. vacuum locks; Arrangements for external adjustment of electron- or ion-optical components for gaseous samples
    • H—ELECTRICITY
    • H01—ELECTRIC ELEMENTS
    • H01J—ELECTRIC DISCHARGE TUBES OR DISCHARGE LAMPS
    • H01J49/00—Particle spectrometers or separator tubes
    • H01J49/26—Mass spectrometers or separator tubes
    • H01J49/34—Dynamic spectrometers
    • H01J49/42—Stability-of-path spectrometers, e.g. monopole, quadrupole, multipole, farvitrons
    • H01J49/4205—Device types
    • H01J49/421—Mass filters, i.e. deviating unwanted ions without trapping
    • H01J49/4215—Quadrupole mass filters
    • G—PHYSICS
    • G01—MEASURING; TESTING
    • G01N—INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
    • G01N30/00—Investigating or analysing materials by separation into components using adsorption, absorption or similar phenomena or using ion-exchange, e.g. chromatography or field flow fractionation
    • G01N30/02—Column chromatography
    • G01N2030/022—Column chromatography characterised by the kind of separation mechanism
    • G01N2030/025—Gas chromatography
    • G—PHYSICS
    • G01—MEASURING; TESTING
    • G01N—INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
    • G01N2201/00—Features of devices classified in G01N21/00
    • G01N2201/12—Circuits of general importance; Signal processing
    • G01N2201/129—Using chemometrical methods
    • G01N2201/1293—Using chemometrical methods resolving multicomponent spectra
    • G—PHYSICS
    • G01—MEASURING; TESTING
    • G01N—INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
    • G01N30/00—Investigating or analysing materials by separation into components using adsorption, absorption or similar phenomena or using ion-exchange, e.g. chromatography or field flow fractionation
    • G01N30/02—Column chromatography
    • G01N30/62—Detectors specially adapted therefor
    • G01N30/72—Mass spectrometers
    • G01N30/7206—Mass spectrometers interfaced to gas chromatograph
    • G—PHYSICS
    • G01—MEASURING; TESTING
    • G01N—INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
    • G01N30/00—Investigating or analysing materials by separation into components using adsorption, absorption or similar phenomena or using ion-exchange, e.g. chromatography or field flow fractionation
    • G01N30/02—Column chromatography
    • G01N30/86—Signal analysis
    • G01N30/8624—Detection of slopes or peaks; baseline correction
    • G01N30/8644—Data segmentation, e.g. time windows
    • G—PHYSICS
    • G01—MEASURING; TESTING
    • G01N—INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
    • G01N30/00—Investigating or analysing materials by separation into components using adsorption, absorption or similar phenomena or using ion-exchange, e.g. chromatography or field flow fractionation
    • G01N30/02—Column chromatography
    • G01N30/86—Signal analysis
    • G01N30/8675—Evaluation, i.e. decoding of the signal into analytical information
    • G01N30/8682—Group type analysis, e.g. of components having structural properties in common
    • G—PHYSICS
    • G01—MEASURING; TESTING
    • G01N—INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
    • G01N30/00—Investigating or analysing materials by separation into components using adsorption, absorption or similar phenomena or using ion-exchange, e.g. chromatography or field flow fractionation
    • G01N30/02—Column chromatography
    • G01N30/86—Signal analysis
    • G01N30/8693—Models, e.g. prediction of retention times, method development and validation
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
    • G16C20/00—Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
    • G16C20/30—Prediction of properties of chemical compounds, compositions or mixtures

Landscapes

  • Chemical & Material Sciences (AREA)
  • Analytical Chemistry (AREA)
  • Health & Medical Sciences (AREA)
  • Engineering & Computer Science (AREA)
  • Life Sciences & Earth Sciences (AREA)
  • Food Science & Technology (AREA)
  • General Health & Medical Sciences (AREA)
  • General Chemical & Material Sciences (AREA)
  • Chemical Kinetics & Catalysis (AREA)
  • Medicinal Chemistry (AREA)
  • Physics & Mathematics (AREA)
  • Biochemistry (AREA)
  • Oil, Petroleum & Natural Gas (AREA)
  • General Physics & Mathematics (AREA)
  • Immunology (AREA)
  • Pathology (AREA)
  • Other Investigation Or Analysis Of Materials By Electrical Means (AREA)
  • Organic Low-Molecular-Weight Compounds And Preparation Thereof (AREA)
  • Physical Or Chemical Processes And Apparatus (AREA)
DE69620238T 1995-06-23 1996-05-09 Verfahren zum vorhersagen der chemischen und physikalischen eigenschaften von komplexen mischungen Expired - Fee Related DE69620238T2 (de)

Applications Claiming Priority (2)

Application Number Priority Date Filing Date Title
US08/494,201 US5602755A (en) 1995-06-23 1995-06-23 Method for predicting chemical or physical properties of complex mixtures
PCT/US1996/006592 WO1997001142A1 (en) 1995-06-23 1996-05-09 Method for predicting chemical or physical properties of complex mixtures

Publications (2)

Publication Number Publication Date
DE69620238D1 true DE69620238D1 (de) 2002-05-02
DE69620238T2 DE69620238T2 (de) 2002-09-12

Family

ID=23963477

Family Applications (1)

Application Number Title Priority Date Filing Date
DE69620238T Expired - Fee Related DE69620238T2 (de) 1995-06-23 1996-05-09 Verfahren zum vorhersagen der chemischen und physikalischen eigenschaften von komplexen mischungen

Country Status (8)

Country Link
US (1) US5602755A (de)
EP (1) EP0871936B1 (de)
JP (1) JPH11509313A (de)
AU (1) AU709024B2 (de)
CA (1) CA2225363C (de)
DE (1) DE69620238T2 (de)
NO (1) NO319388B1 (de)
WO (1) WO1997001142A1 (de)

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US6571227B1 (en) 1996-11-04 2003-05-27 3-Dimensional Pharmaceuticals, Inc. Method, system and computer program product for non-linear mapping of multi-dimensional data
US6453246B1 (en) 1996-11-04 2002-09-17 3-Dimensional Pharmaceuticals, Inc. System, method, and computer program product for representing proximity data in a multi-dimensional space
DE19713194C2 (de) * 1997-03-27 1999-04-01 Hkr Sensorsysteme Gmbh Verfahren und Anordnung zum Erkennen von Eigenschaften einer Probe auf der Basis der Massenspektroskopie
US7416524B1 (en) 2000-02-18 2008-08-26 Johnson & Johnson Pharmaceutical Research & Development, L.L.C. System, method and computer program product for fast and efficient searching of large chemical libraries
US6671627B2 (en) 2000-02-29 2003-12-30 3-D Pharmaceuticals, Inc. Method and computer program product for designing combinatorial arrays
US6917845B2 (en) * 2000-03-10 2005-07-12 Smiths Detection-Pasadena, Inc. Method for monitoring environmental condition using a mathematical model
AU2001247627A1 (en) 2000-03-22 2001-10-03 3-Dimensional Pharmaceuticals, Inc. System, method, and computer program product for representing object relationships in a multidimensional space
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AU2001249805A1 (en) 2000-04-03 2001-10-15 3-Dimensional Pharmaceuticals, Inc. Method, system, and computer program product for representing object relationships in a multidimensional space
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US6549861B1 (en) 2000-08-10 2003-04-15 Euro-Celtique, S.A. Automated system and method for spectroscopic analysis
US6675030B2 (en) 2000-08-21 2004-01-06 Euro-Celtique, S.A. Near infrared blood glucose monitoring system
WO2002017149A2 (en) * 2000-08-22 2002-02-28 3-Dimensional Pharmaceuticals.Inc Method, system, and computer program product for determining properties of combinatorial library products from features of library building blocks
AU2001292740A1 (en) * 2000-09-20 2002-04-02 Dimitris K. Agrafiotis Method, system, and computer program product for encoding and building products of a virtual combinatorial library
WO2002047460A2 (en) * 2000-12-15 2002-06-20 Exxonmobil Research And Engineering Company Mass spectrometric multivariate analysis of asphalts
US6406916B1 (en) 2001-01-22 2002-06-18 General Electric Company Method and apparatus for rapid quantitation of a dihydric phenol
WO2002061419A1 (en) * 2001-01-29 2002-08-08 3-Dimensional Pharmaceuticals, Inc. Method, system, and computer program product for analyzing combinatorial libraries
US20050033127A1 (en) * 2003-01-30 2005-02-10 Euro-Celtique, S.A. Wireless blood glucose monitoring system
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EP1718962B1 (de) * 2004-02-13 2016-04-13 Waters Technologies Corporation System und verfahren zur verfolgung und quantifizierung chemischer stoffe
US7187590B2 (en) * 2004-04-26 2007-03-06 Macronix International Co., Ltd. Method and system for self-convergent erase in charge trapping memory cells
US8078402B2 (en) 2008-07-16 2011-12-13 Schlumberger Technology Corporation Method of ranking geomarkers and compositional allocation of wellbore effluents
US8781747B2 (en) * 2009-06-09 2014-07-15 Schlumberger Technology Corporation Method of determining parameters of a layered reservoir
US8360143B2 (en) * 2009-12-10 2013-01-29 Schlumberger Technology Corporation Method of determining end member concentrations
JP5454462B2 (ja) * 2010-12-22 2014-03-26 株式会社島津製作所 クロマトグラフ質量分析装置
US10684239B2 (en) 2011-02-22 2020-06-16 Saudi Arabian Oil Company Characterization of crude oil by NMR spectroscopy
US11022588B2 (en) 2011-02-22 2021-06-01 Saudi Arabian Oil Company Characterization of crude oil by simulated distillation
US10031121B2 (en) 2011-02-22 2018-07-24 Saudi Arabian Oil Company Characterization of an API gravity value of crude oil by ultraviolet visible spectroscopy
US10677718B2 (en) 2011-02-22 2020-06-09 Saudi Arabian Oil Company Characterization of crude oil by near infrared spectroscopy
US10571452B2 (en) 2011-06-28 2020-02-25 Saudi Arabian Oil Company Characterization of crude oil by high pressure liquid chromatography
WO2016111988A1 (en) * 2015-01-05 2016-07-14 Saudi Arabian Oil Company Charaterization of crude oil by fourier transform ion cyclotron resonance mass spectrometry
US10725013B2 (en) 2011-06-29 2020-07-28 Saudi Arabian Oil Company Characterization of crude oil by Fourier transform ion cyclotron resonance mass spectrometry
JP6110380B2 (ja) * 2011-08-05 2017-04-05 スミスズ ディテクション インコーポレイティド クロマトグラフィ保持指標を利用した化学的同定
US10048194B2 (en) 2012-02-21 2018-08-14 Saudi Arabian Oil Company Characterization of crude oil by ultraviolet visible spectroscopy
WO2015132709A1 (en) * 2014-03-03 2015-09-11 Indian Institute Of Technology, Delhi An optimization free technique for determining unknown concentration of the constituents of a mixture
SG11201705505XA (en) 2015-01-05 2017-08-30 Saudi Arabian Oil Co Characterization of crude oil and its fractions by thermogravimetric analysis
SG11201705473XA (en) 2015-01-05 2017-08-30 Saudi Arabian Oil Co Relative valuation method for naphtha streams
KR20170119682A (ko) 2015-01-05 2017-10-27 사우디 아라비안 오일 컴퍼니 근적외선 분광법에 의한 원유의 특성화
KR20170118714A (ko) 2015-01-05 2017-10-25 사우디 아라비안 오일 컴퍼니 자외선 가시광선 분광법에 의한 원유의 특성화
EP3285190A1 (de) 2016-05-23 2018-02-21 Thermo Finnigan LLC Systeme und verfahren zum probevergleich und zur probeklassifizierung
CN109633059B (zh) * 2018-12-14 2020-02-21 浙江省检验检疫科学技术研究院 基于顶空气质联用的易燃液体混合溶液闪点的预测方法
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Also Published As

Publication number Publication date
NO976003D0 (no) 1997-12-19
EP0871936B1 (de) 2002-03-27
US5602755A (en) 1997-02-11
JPH11509313A (ja) 1999-08-17
AU709024B2 (en) 1999-08-19
WO1997001142A1 (en) 1997-01-09
NO976003L (no) 1998-02-23
DE69620238T2 (de) 2002-09-12
AU5678096A (en) 1997-01-22
EP0871936A4 (de) 1999-06-30
CA2225363A1 (en) 1997-01-09
EP0871936A1 (de) 1998-10-21
CA2225363C (en) 2008-02-19
NO319388B1 (no) 2005-08-08

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Legal Events

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