DE102012205686B3 - Verfahren zur Substanzidentifizierung und zugehöriges Computerprogrammprodukt - Google Patents

Verfahren zur Substanzidentifizierung und zugehöriges Computerprogrammprodukt Download PDF

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Publication number
DE102012205686B3
DE102012205686B3 DE201210205686 DE102012205686A DE102012205686B3 DE 102012205686 B3 DE102012205686 B3 DE 102012205686B3 DE 201210205686 DE201210205686 DE 201210205686 DE 102012205686 A DE102012205686 A DE 102012205686A DE 102012205686 B3 DE102012205686 B3 DE 102012205686B3
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Germany
Prior art keywords
values
nmr
spectrum
substance
sample
Prior art date
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DE201210205686
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German (de)
English (en)
Inventor
Fritz Huber
Volker Pfahlert
Renate Kirchhöfer
Andreas Krumpel
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.)
Numares AG
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Numares AG
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Publication date
Priority to DE201210205686 priority Critical patent/DE102012205686B3/de
Application filed by Numares AG filed Critical Numares AG
Priority to EP13719430.4A priority patent/EP2834659B1/en
Priority to US14/390,044 priority patent/US9285444B2/en
Priority to CA2865476A priority patent/CA2865476C/en
Priority to JP2015503878A priority patent/JP5945365B2/ja
Priority to SG11201405232TA priority patent/SG11201405232TA/en
Priority to AU2013244967A priority patent/AU2013244967B2/en
Priority to PL13719430T priority patent/PL2834659T3/pl
Priority to PCT/EP2013/057104 priority patent/WO2013150098A1/en
Priority to ES13719430.4T priority patent/ES2644285T3/es
Priority to HUE13719430A priority patent/HUE035504T2/en
Application granted granted Critical
Publication of DE102012205686B3 publication Critical patent/DE102012205686B3/de
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    • 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
    • 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

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  • Physics & Mathematics (AREA)
  • High Energy & Nuclear Physics (AREA)
  • General Physics & Mathematics (AREA)
  • Condensed Matter Physics & Semiconductors (AREA)
  • Spectroscopy & Molecular Physics (AREA)
  • Signal Processing (AREA)
  • Engineering & Computer Science (AREA)
  • Biochemistry (AREA)
  • General Health & Medical Sciences (AREA)
  • Analytical Chemistry (AREA)
  • Immunology (AREA)
  • Pathology (AREA)
  • Chemical & Material Sciences (AREA)
  • Life Sciences & Earth Sciences (AREA)
  • Health & Medical Sciences (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)
DE201210205686 2012-04-05 2012-04-05 Verfahren zur Substanzidentifizierung und zugehöriges Computerprogrammprodukt Active DE102012205686B3 (de)

Priority Applications (11)

Application Number Priority Date Filing Date Title
DE201210205686 DE102012205686B3 (de) 2012-04-05 2012-04-05 Verfahren zur Substanzidentifizierung und zugehöriges Computerprogrammprodukt
PCT/EP2013/057104 WO2013150098A1 (en) 2012-04-05 2013-04-04 Method for substance identification from nmr spectrum
CA2865476A CA2865476C (en) 2012-04-05 2013-04-04 Method for substance identification from nmr spectrum
JP2015503878A JP5945365B2 (ja) 2012-04-05 2013-04-04 Ｎｍｒスペクトルから物質を同定するための方法
SG11201405232TA SG11201405232TA (en) 2012-04-05 2013-04-04 Method for substance identification from nmr spectrum
AU2013244967A AU2013244967B2 (en) 2012-04-05 2013-04-04 Method for substance identification from NMR spectrum
EP13719430.4A EP2834659B1 (en) 2012-04-05 2013-04-04 Method for substance identification from nmr spectrum
US14/390,044 US9285444B2 (en) 2012-04-05 2013-04-04 Method for substance identification from NMR spectrum
ES13719430.4T ES2644285T3 (es) 2012-04-05 2013-04-04 Método para identificación de sustancia a partir del espectro de RMN
HUE13719430A HUE035504T2 (en) 2012-04-05 2013-04-04 Method for identifying material from NMR spectrum
PL13719430T PL2834659T3 (pl) 2012-04-05 2013-04-04 Sposób identyfikacji substancji z widma nmr

Applications Claiming Priority (1)

Application Number Priority Date Filing Date Title
DE201210205686 DE102012205686B3 (de) 2012-04-05 2012-04-05 Verfahren zur Substanzidentifizierung und zugehöriges Computerprogrammprodukt

Publications (1)

Publication Number Publication Date
DE102012205686B3 true DE102012205686B3 (de) 2013-08-01

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DE201210205686 Active DE102012205686B3 (de) 2012-04-05 2012-04-05 Verfahren zur Substanzidentifizierung und zugehöriges Computerprogrammprodukt

Country Status (11)

Country Link
US (1) US9285444B2 (enExample)
EP (1) EP2834659B1 (enExample)
JP (1) JP5945365B2 (enExample)
AU (1) AU2013244967B2 (enExample)
CA (1) CA2865476C (enExample)
DE (1) DE102012205686B3 (enExample)
ES (1) ES2644285T3 (enExample)
HU (1) HUE035504T2 (enExample)
PL (1) PL2834659T3 (enExample)
SG (1) SG11201405232TA (enExample)
WO (1) WO2013150098A1 (enExample)

Families Citing this family (8)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
KR101686005B1 (ko) * 2015-02-02 2016-12-13 삼성전자주식회사 자기 공명 영상 장치 및 상기 자기 공명 영상 장치를 이용한 자기 공명 분광법
WO2016183647A1 (en) * 2015-05-18 2016-11-24 Universidade Estadual Paulista Júlio De Mesquita Filho - Unesp Method of analysis' pattern recognition and computer program
JP6574661B2 (ja) * 2015-09-29 2019-09-11 積水化学工業株式会社 コバルト錯体含有試料の評価方法、及び電解液の製造方法
KR101996666B1 (ko) 2016-05-02 2019-07-04 주식회사 엘지화학 정량 분석 방법
EP3258285B1 (en) * 2016-06-14 2020-10-21 Bruker BioSpin GmbH Method for predicting chemical shift values of nmr spin systems in a sample of a fluid class, in particular in a sample of a biofluid
US12461179B2 (en) * 2020-10-27 2025-11-04 2761134 Ontario Inc. Process and method for labelling products utilizing NMR analysis-created spectra intensities of a product translated to visible spectrum
CN113138206B (zh) * 2021-03-04 2022-04-19 宁波大学 一种鉴别氨基酸的方法
US12181455B2 (en) * 2021-07-28 2024-12-31 John Wiley & Sons, Inc. Adaptive search mass spectrometer spectral analysis

Citations (2)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
EP2161587A1 (en) * 2008-09-03 2010-03-10 Bruker BioSpin AG Method and system for automated analysis of NMR spectra
DE102010038014A1 (de) * 2010-10-06 2012-04-12 Lipofit Analytic Gmbh Verfahren zur Charakterisierung einer Probe und eines Systems

Family Cites Families (3)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
JPH0679060B2 (ja) * 1989-01-20 1994-10-05 鐘紡株式会社 混合物の組成分析におけるデータ処理方法
EP1705578A1 (en) * 2005-03-24 2006-09-27 F. Hoffmann-La Roche Ag Method for processing a set of spectra, particularly NMR spectra
US8143890B2 (en) * 2008-05-27 2012-03-27 Trustees Of Columbia University In The City Of New York Spectral resolution enhancement of magnetic resonance spectroscopic imaging

Patent Citations (2)

* Cited by examiner, † Cited by third party
Publication number Priority date Publication date Assignee Title
EP2161587A1 (en) * 2008-09-03 2010-03-10 Bruker BioSpin AG Method and system for automated analysis of NMR spectra
DE102010038014A1 (de) * 2010-10-06 2012-04-12 Lipofit Analytic Gmbh Verfahren zur Charakterisierung einer Probe und eines Systems

Non-Patent Citations (1)

* Cited by examiner, † Cited by third party
Title
VU, T.N., u.a.: An integrated workflow for robust alignment and simplified quantified analysis of NMR spectrometry data. In: BMC Bioinformatics, 12, 2011, 405, 1 - 14. *

Also Published As

Publication number Publication date
SG11201405232TA (en) 2014-09-26
JP5945365B2 (ja) 2016-07-05
JP2015512520A (ja) 2015-04-27
AU2013244967B2 (en) 2016-06-30
US20150042328A1 (en) 2015-02-12
CA2865476A1 (en) 2013-10-10
EP2834659B1 (en) 2017-08-23
EP2834659A1 (en) 2015-02-11
WO2013150098A1 (en) 2013-10-10
US9285444B2 (en) 2016-03-15
HUE035504T2 (en) 2018-05-02
CA2865476C (en) 2019-02-19
ES2644285T3 (es) 2017-11-28
PL2834659T3 (pl) 2018-01-31
AU2013244967A1 (en) 2014-09-11

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