WO2004038602A9 - Integrated spectral data processing, data mining, and modeling system for use in diverse screening and biomarker discovery applications - Google Patents

Integrated spectral data processing, data mining, and modeling system for use in diverse screening and biomarker discovery applications Download PDF

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Publication number
WO2004038602A9
WO2004038602A9 PCT/US2003/026346 US0326346W WO2004038602A9 WO 2004038602 A9 WO2004038602 A9 WO 2004038602A9 US 0326346 W US0326346 W US 0326346W WO 2004038602 A9 WO2004038602 A9 WO 2004038602A9
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WIPO (PCT)
Prior art keywords
data
laboratory
biomarker discovery
modeling system
data processing
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Application number
PCT/US2003/026346
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French (fr)
Other versions
WO2004038602A1 (en
Inventor
J. David Baker
Original Assignee
Warner-Lambert Company, Llc
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Publication date
Application filed by Warner-Lambert Company, Llc filed Critical Warner-Lambert Company, Llc
Priority to AU2003272234A priority Critical patent/AU2003272234A1/en
Publication of WO2004038602A1 publication Critical patent/WO2004038602A1/en
Publication of WO2004038602A9 publication Critical patent/WO2004038602A9/en

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    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16H—HEALTHCARE INFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR THE HANDLING OR PROCESSING OF MEDICAL OR HEALTHCARE DATA
    • G16H10/00—ICT specially adapted for the handling or processing of patient-related medical or healthcare data
    • G16H10/40—ICT specially adapted for the handling or processing of patient-related medical or healthcare data for data related to laboratory analysis, e.g. patient specimen analysis
    • 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
    • G16C20/20—Identification of molecular entities, parts thereof or of chemical compositions
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16H—HEALTHCARE INFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR THE HANDLING OR PROCESSING OF MEDICAL OR HEALTHCARE DATA
    • G16H50/00—ICT specially adapted for medical diagnosis, medical simulation or medical data mining; ICT specially adapted for detecting, monitoring or modelling epidemics or pandemics
    • G16H50/50—ICT specially adapted for medical diagnosis, medical simulation or medical data mining; ICT specially adapted for detecting, monitoring or modelling epidemics or pandemics for simulation or modelling of medical disorders
    • G—PHYSICS
    • G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
    • G16H—HEALTHCARE INFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR THE HANDLING OR PROCESSING OF MEDICAL OR HEALTHCARE DATA
    • G16H50/00—ICT specially adapted for medical diagnosis, medical simulation or medical data mining; ICT specially adapted for detecting, monitoring or modelling epidemics or pandemics
    • G16H50/70—ICT specially adapted for medical diagnosis, medical simulation or medical data mining; ICT specially adapted for detecting, monitoring or modelling epidemics or pandemics for mining of medical data, e.g. analysing previous cases of other patients
    • 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
    • G16C20/70—Machine learning, data mining or chemometrics
    • 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
    • G16C20/80—Data visualisation

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  • Engineering & Computer Science (AREA)
  • Health & Medical Sciences (AREA)
  • Medical Informatics (AREA)
  • Public Health (AREA)
  • Primary Health Care (AREA)
  • Epidemiology (AREA)
  • General Health & Medical Sciences (AREA)
  • Data Mining & Analysis (AREA)
  • Pathology (AREA)
  • Databases & Information Systems (AREA)
  • Biomedical Technology (AREA)
  • Bioinformatics & Computational Biology (AREA)
  • Spectroscopy & Molecular Physics (AREA)
  • Life Sciences & Earth Sciences (AREA)
  • Crystallography & Structural Chemistry (AREA)
  • Physics & Mathematics (AREA)
  • Theoretical Computer Science (AREA)
  • Computing Systems (AREA)
  • Chemical & Material Sciences (AREA)
  • Bioinformatics & Cheminformatics (AREA)
  • Other Investigation Or Analysis Of Materials By Electrical Means (AREA)
  • Apparatus Associated With Microorganisms And Enzymes (AREA)

Abstract

An integrated, modular, automated computer software based system and method for drug discovery, biomarker discovery and drug screening, and other diverse application, including proteomics and metabonomics. The system provides for automated processing of raw spectral data (10), data standardization, reduction to data to modeling form (14), and unsupervised and supervised model building, visualization, analysis and prediction (15). The system incorporates data visualization tools and enables the user to perform visual data mining, statistical analysis and features extraction. The system fully integrates with other laboratory computer systems that may be present in the laboratory, including instrumentaion control and raw data storage systems, laboratory information management systems, and off-the-shelf third party modeling and statistical analysis software (17).
PCT/US2003/026346 2002-10-24 2003-08-22 Integrated spectral data processing, data mining, and modeling system for use in diverse screening and biomarker discovery applications WO2004038602A1 (en)

Priority Applications (1)

Application Number Priority Date Filing Date Title
AU2003272234A AU2003272234A1 (en) 2002-10-24 2003-08-22 Integrated spectral data processing, data mining, and modeling system for use in diverse screening and biomarker discovery applications

Applications Claiming Priority (2)

Application Number Priority Date Filing Date Title
US42130602P 2002-10-24 2002-10-24
US60/421,306 2002-10-24

Publications (2)

Publication Number Publication Date
WO2004038602A1 WO2004038602A1 (en) 2004-05-06
WO2004038602A9 true WO2004038602A9 (en) 2010-06-17

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PCT/US2003/026346 WO2004038602A1 (en) 2002-10-24 2003-08-22 Integrated spectral data processing, data mining, and modeling system for use in diverse screening and biomarker discovery applications

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AU (1) AU2003272234A1 (en)
WO (1) WO2004038602A1 (en)

Cited By (2)

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CN105303470A (en) * 2015-11-26 2016-02-03 国网辽宁省电力有限公司大连供电公司 Electric power project planning and construction method based on big data
CN110579554A (en) * 2018-06-08 2019-12-17 萨默费尼根有限公司 3D mass spectrometric predictive classification

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US7945393B2 (en) 2002-01-10 2011-05-17 Chemimage Corporation Detection of pathogenic microorganisms using fused sensor data
WO2004052191A1 (en) 2002-12-09 2004-06-24 Ajinomoto Co., Inc. Organism condition information processor, organism condition information processing method, organism condition information managing system, program, and recording medium
EP1836600A4 (en) * 2004-11-29 2009-03-04 Scient Analytics Systems Pty L Modelling a phenomenon that has spectral data
JPWO2006098192A1 (en) * 2005-03-16 2008-08-21 味の素株式会社 Biological condition evaluation apparatus, biological condition evaluation method, biological condition evaluation system, biological condition evaluation program, evaluation function creation apparatus, evaluation function creation method, evaluation function creation program, and recording medium
US8943163B2 (en) 2005-05-02 2015-01-27 S-Matrix System for automating scientific and engineering experimentation
US7239966B2 (en) 2005-05-12 2007-07-03 S-Matrix System for automating scientific and engineering experimentation
US8112248B2 (en) 2005-06-09 2012-02-07 Chemimage Corp. Forensic integrated search technology with instrument weight factor determination
EP1902356A4 (en) * 2005-06-09 2009-08-19 Chemimage Corp Forensic integrated search technology
JP4829297B2 (en) 2005-06-30 2011-12-07 バイオクラテス ライフ サイエンシズ アクチェンゲゼルシャフト Instruments and methods for metabolite characterization analysis
EP1910959A1 (en) * 2005-07-25 2008-04-16 Metanomics GmbH Means and methods for analyzing a sample by means of chromatography-mass spectrometry
US7606685B2 (en) 2006-05-15 2009-10-20 S-Matrix Method and system that optimizes mean process performance and process robustness
US7613574B2 (en) 2005-10-28 2009-11-03 S-Matrix System and method for automating scientific and engineering experimentation for deriving surrogate response data
US8209149B2 (en) 2005-10-28 2012-06-26 S-Matrix System and method for automatically creating data sets for complex data via a response data handler
US8024282B2 (en) 2006-03-31 2011-09-20 Biodesix, Inc. Method for reliable classification of samples in clinical diagnostics using an improved method of classification
US7809704B2 (en) 2006-06-15 2010-10-05 Microsoft Corporation Combining spectral and probabilistic clustering
EP1923806A1 (en) * 2006-11-14 2008-05-21 Metanomics GmbH Fast metabolomic analysis and system therefor
US7478008B2 (en) 2007-03-16 2009-01-13 Cordis Corporation System and method for the non-destructive assessment of the quantitative spatial distribution of components of a medical device
US8219328B2 (en) 2007-05-18 2012-07-10 S-Matrix System and method for automating scientific and engineering experimentation for deriving surrogate response data
US8311955B2 (en) * 2007-10-30 2012-11-13 Exxonmobil Research And Engineering Company Bootstrap method for oil property prediction
JP5545551B2 (en) 2008-06-23 2014-07-09 アトナープ株式会社 System for handling information related to chemical substances
EP2221617A1 (en) * 2009-02-20 2010-08-25 Nederlandse Organisatie voor toegepast -natuurwetenschappelijk onderzoek TNO A method, a system and a computer program for data processing for an automatic extraction of respective peaks in a chromatographic spectrum
GB0912744D0 (en) 2009-07-22 2009-08-26 Imp Innovations Ltd Methods and uses
CA2785197A1 (en) * 2009-12-23 2011-06-30 The Governors Of The University Of Alberta Automated, objective and optimized feature selection in chemometric modeling (cluster resolution)
US8725469B2 (en) 2011-03-03 2014-05-13 Mks Instruments, Inc. Optimization of data processing parameters
CN102760197A (en) * 2011-04-26 2012-10-31 电子科技大学 Prediction method for spectroscopic test data of cancer patients by partial least square method based on Matlab
WO2013026026A2 (en) 2011-08-17 2013-02-21 Smiths Detection Inc. Shift correction for spectral analysis
EP2823422A1 (en) 2012-03-06 2015-01-14 FOSS Analytical AB Method, software and graphical user interface for forming a prediction model for chemometric analysis
CN102855633B (en) * 2012-09-05 2016-01-20 山东大学 A kind of Fast Fuzzy Cluster Digital Image Segmentation method with noise immunity
US9523635B2 (en) 2013-06-20 2016-12-20 Rigaku Raman Technologies, Inc. Apparatus and methods of spectral searching using wavelet transform coefficients
CN108596958B (en) * 2018-05-10 2021-06-04 安徽大学 Target tracking method based on difficult positive sample generation
CN109187614B (en) * 2018-09-27 2020-03-06 厦门大学 Metabonomics data fusion method based on nuclear magnetic resonance and mass spectrum and application thereof
CN110288468B (en) * 2019-04-19 2023-06-06 平安科技（深圳）有限公司 Data feature mining method and device, electronic equipment and storage medium
CN110222310A (en) * 2019-05-17 2019-09-10 科迈恩(北京)科技有限公司 A kind of shared AI scientific instrument Data Analysis Services system and method
CN110333466B (en) * 2019-06-19 2022-06-07 东软医疗系统股份有限公司 Magnetic resonance imaging method and device based on neural network
US10515715B1 (en) 2019-06-25 2019-12-24 Colgate-Palmolive Company Systems and methods for evaluating compositions
CN110244246B (en) * 2019-07-03 2021-07-16 上海联影医疗科技股份有限公司 Magnetic resonance imaging method, magnetic resonance imaging apparatus, computer device, and storage medium
US11768185B2 (en) * 2019-08-01 2023-09-26 Wyatt Technology Corporation Analyzing data collected by analytical instruments
CN111896609B (en) * 2020-07-21 2023-08-08 上海交通大学 Method for analyzing mass spectrum data based on artificial intelligence
CN111982949B (en) * 2020-08-19 2022-06-07 东华理工大学 Method for separating EDXRF spectrum overlapping peak by combining fourth derivative with three-spline wavelet transform
CN112763432B (en) * 2020-12-25 2023-04-28 中国科学院上海高等研究院 Control method for automatically collecting experimental data of absorption spectrum
CN112712853B (en) * 2020-12-31 2023-11-21 北京优迅医学检验实验室有限公司 Noninvasive prenatal detection device
CN115907509A (en) * 2022-10-18 2023-04-04 中国疾病预防控制中心环境与健康相关产品安全所 AQHI index system construction method and system cooperatively released in large area

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Cited By (2)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
CN105303470A (en) * 2015-11-26 2016-02-03 国网辽宁省电力有限公司大连供电公司 Electric power project planning and construction method based on big data
CN110579554A (en) * 2018-06-08 2019-12-17 萨默费尼根有限公司 3D mass spectrometric predictive classification

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Publication number Publication date
AU2003272234A8 (en) 2010-07-29
AU2003272234A1 (en) 2004-05-13
WO2004038602A1 (en) 2004-05-06

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