CA2533961A1 - Method for processing a set of spectra, particularly nmr spectra - Google Patents

Method for processing a set of spectra, particularly nmr spectra Download PDF

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Publication number
CA2533961A1
CA2533961A1 CA002533961A CA2533961A CA2533961A1 CA 2533961 A1 CA2533961 A1 CA 2533961A1 CA 002533961 A CA002533961 A CA 002533961A CA 2533961 A CA2533961 A CA 2533961A CA 2533961 A1 CA2533961 A1 CA 2533961A1
Authority
CA
Canada
Prior art keywords
spectra
spectrum
principal
auxiliary
spectral
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.)
Abandoned
Application number
CA002533961A
Other languages
English (en)
French (fr)
Inventor
Frank Dieterle
Alfred Ross
Goetz Schlotterbeck
Hans Senn
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.)
F Hoffmann La Roche AG
Original Assignee
F Hoffmann La Roche AG
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 F Hoffmann La Roche AG filed Critical F Hoffmann La Roche AG
Publication of CA2533961A1 publication Critical patent/CA2533961A1/en
Abandoned legal-status Critical Current

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Classifications

    • G—PHYSICS
    • G06—COMPUTING OR CALCULATING; COUNTING
    • G06F—ELECTRIC DIGITAL DATA PROCESSING
    • G06F17/00—Digital computing or data processing equipment or methods, specially adapted for specific functions
    • G06F17/10—Complex mathematical operations
    • G06F17/18—Complex mathematical operations for evaluating statistical data, e.g. average values, frequency distributions, probability functions, regression analysis
    • G—PHYSICS
    • G01—MEASURING; TESTING
    • G01N—INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
    • G01N24/00—Investigating or analyzing materials by the use of nuclear magnetic resonance, electron paramagnetic resonance or other spin effects
    • G01N24/08—Investigating or analyzing materials by the use of nuclear magnetic resonance, electron paramagnetic resonance or other spin effects by using nuclear magnetic resonance
    • G—PHYSICS
    • G01—MEASURING; TESTING
    • G01R—MEASURING ELECTRIC VARIABLES; MEASURING MAGNETIC VARIABLES
    • G01R33/00—Arrangements or instruments for measuring magnetic variables
    • G01R33/20—Arrangements or instruments for measuring magnetic variables involving magnetic resonance
    • G01R33/44—Arrangements or instruments for measuring magnetic variables involving magnetic resonance using nuclear magnetic resonance [NMR]
    • G01R33/46—NMR spectroscopy
    • G01R33/4625—Processing of acquired signals, e.g. elimination of phase errors, baseline fitting, chemometric analysis
    • Y—GENERAL TAGGING OF NEW TECHNOLOGICAL DEVELOPMENTS; GENERAL TAGGING OF CROSS-SECTIONAL TECHNOLOGIES SPANNING OVER SEVERAL SECTIONS OF THE IPC; TECHNICAL SUBJECTS COVERED BY FORMER USPC CROSS-REFERENCE ART COLLECTIONS [XRACs] AND DIGESTS
    • Y10—TECHNICAL SUBJECTS COVERED BY FORMER USPC
    • Y10T—TECHNICAL SUBJECTS COVERED BY FORMER US CLASSIFICATION
    • Y10T436/00—Chemistry: analytical and immunological testing
    • Y10T436/24—Nuclear magnetic resonance, electron spin resonance or other spin effects or mass spectrometry

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  • Physics & Mathematics (AREA)
  • Engineering & Computer Science (AREA)
  • General Physics & Mathematics (AREA)
  • High Energy & Nuclear Physics (AREA)
  • Data Mining & Analysis (AREA)
  • Mathematical Analysis (AREA)
  • Theoretical Computer Science (AREA)
  • Mathematical Physics (AREA)
  • Pure & Applied Mathematics (AREA)
  • Life Sciences & Earth Sciences (AREA)
  • Mathematical Optimization (AREA)
  • Computational Mathematics (AREA)
  • Probability & Statistics with Applications (AREA)
  • Signal Processing (AREA)
  • Bioinformatics & Computational Biology (AREA)
  • Operations Research (AREA)
  • Bioinformatics & Cheminformatics (AREA)
  • Condensed Matter Physics & Semiconductors (AREA)
  • Algebra (AREA)
  • Spectroscopy & Molecular Physics (AREA)
  • Databases & Information Systems (AREA)
  • Software Systems (AREA)
  • General Engineering & Computer Science (AREA)
  • Evolutionary Biology (AREA)
  • Health & Medical Sciences (AREA)
  • Chemical & Material Sciences (AREA)
  • Analytical Chemistry (AREA)
  • Biochemistry (AREA)
  • General Health & Medical Sciences (AREA)
  • Immunology (AREA)
  • Pathology (AREA)
  • Investigating Or Analysing Materials By Optical Means (AREA)
  • Other Investigation Or Analysis Of Materials By Electrical Means (AREA)
  • Investigating Or Analysing Biological Materials (AREA)
CA002533961A 2005-03-24 2006-01-25 Method for processing a set of spectra, particularly nmr spectra Abandoned CA2533961A1 (en)

Applications Claiming Priority (2)

Application Number Priority Date Filing Date Title
EP05006476.5 2005-03-24
EP05006476A EP1705578A1 (en) 2005-03-24 2005-03-24 Method for processing a set of spectra, particularly NMR spectra

Publications (1)

Publication Number Publication Date
CA2533961A1 true CA2533961A1 (en) 2006-09-24

Family

ID=35695046

Family Applications (1)

Application Number Title Priority Date Filing Date
CA002533961A Abandoned CA2533961A1 (en) 2005-03-24 2006-01-25 Method for processing a set of spectra, particularly nmr spectra

Country Status (6)

Country Link
US (1) US7277807B2 (https=)
EP (1) EP1705578A1 (https=)
JP (1) JP2006267111A (https=)
CN (1) CN100561463C (https=)
CA (1) CA2533961A1 (https=)
SG (1) SG126028A1 (https=)

Cited By (1)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
CN111982949A (zh) * 2020-08-19 2020-11-24 东华理工大学 一种四次导数结合三样条小波变换分离edxrf光谱重叠峰方法

Families Citing this family (13)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
DE102008050347B4 (de) * 2008-10-02 2011-01-20 Siemens Aktiengesellschaft Verfahren, Magnetresonanzanlage und Datenträger zur Bestimmung eines Nierenfunktionsparameters
US8886467B2 (en) * 2008-10-27 2014-11-11 Schlumberger Technology Corporation Process and apparatus for processing signals
EP2270699A1 (en) 2009-07-02 2011-01-05 BIOCRATES Life Sciences AG Method for normalization in metabolomics analysis methods with endogenous reference metabolites
US8405396B2 (en) 2009-09-30 2013-03-26 International Business Machines Corporation Implantable or insertable nuclear magnetic resonant imaging system
KR20110101483A (ko) * 2010-03-08 2011-09-16 삼성전자주식회사 플라즈마 장치의 제어 방법 및 시스템
TWI641921B (zh) * 2011-08-01 2018-11-21 Nova Measuring Instruments Ltd. 用以檢驗圖案化結構量測的監測系統及方法
DE102012205686B3 (de) * 2012-04-05 2013-08-01 Numares Gmbh Verfahren zur Substanzidentifizierung und zugehöriges Computerprogrammprodukt
GB201315195D0 (en) * 2013-08-23 2013-10-09 Perkinelmer Uk Ltd Identifying presence of substances
US10241037B2 (en) * 2014-10-21 2019-03-26 Colorado State University Research Foundation Laser sensor for trace gas detection
GB2554085A (en) * 2016-09-16 2018-03-28 Imperial Innovations Ltd Methods of systems for analysis
CN107543838B (zh) * 2017-09-20 2019-07-26 北京市食品安全监控和风险评估中心（北京市食品检验所） 一种稀奶油中掺假植脂奶油的核磁共振检测方法
CN110286663B (zh) * 2019-06-28 2021-05-25 云南中烟工业有限责任公司 基于区域性的卷烟物理指标标准化生产的提升方法
US20240077439A1 (en) * 2022-08-31 2024-03-07 Laboratory Corporation Of America Holdings Methods and Systems for Measuring Citrate and Creatinine Levels by NMR Spectroscopy

Family Cites Families (9)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
US5027072A (en) * 1989-12-07 1991-06-25 The University Of Akron Alternate method of Fourier transform NMR data acquisition
DE69013137T2 (de) * 1990-01-18 1995-03-02 Hewlett Packard Co Verfahren zur Unterscheidung von Mischungen chemischer Verbindungen.
WO1993021592A1 (en) * 1992-04-16 1993-10-28 The Dow Chemical Company Improved method for interpreting complex data and detecting abnormal instrument or process behavior
DE19616390C2 (de) * 1996-04-24 2002-05-29 Siemens Ag Verfahren zur Identifikation von Spikes in MR-Signalen
EP1158307A1 (en) * 2000-04-18 2001-11-28 F.Hoffmann-La Roche Ag Method for increasing the throughput of NMR spectrometers
US6835927B2 (en) * 2001-10-15 2004-12-28 Surromed, Inc. Mass spectrometric quantification of chemical mixture components
AU2003256479A1 (en) * 2002-07-11 2004-02-02 The Research Foundation Of State University Of New York A method of using g-matrix fourier transformation nuclear magnetic resonance (gft nmr) spectroscopy for rapid chemical shift assignment and secondary structure determination of proteins
DE60308864T2 (de) * 2003-09-12 2007-05-24 Bruker Biospin Gmbh Verfahren der Resonanz-Spektroskopie für die Analyse von statistischen Eigenschaften von Proben
EP1530059A1 (en) * 2003-11-07 2005-05-11 F. Hoffmann-La Roche Ag Method for estimating the number of nuclei of a preselected isotope in a molecular species from an NMR spectrum

Cited By (2)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
CN111982949A (zh) * 2020-08-19 2020-11-24 东华理工大学 一种四次导数结合三样条小波变换分离edxrf光谱重叠峰方法
CN111982949B (zh) * 2020-08-19 2022-06-07 东华理工大学 一种四次导数结合三样条小波变换分离edxrf光谱重叠峰方法

Also Published As

Publication number Publication date
EP1705578A1 (en) 2006-09-27
US7277807B2 (en) 2007-10-02
JP2006267111A (ja) 2006-10-05
US20060217926A1 (en) 2006-09-28
CN1838107A (zh) 2006-09-27
CN100561463C (zh) 2009-11-18
SG126028A1 (en) 2006-10-30

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Legal Events

Date Code Title Description
EEER Examination request
FZDE Discontinued

Effective date: 20140826