CA2865476C - Method for substance identification from nmr spectrum - Google Patents

Method for substance identification from nmr spectrum Download PDF

Info

Publication number
CA2865476C
CA2865476C CA2865476A CA2865476A CA2865476C CA 2865476 C CA2865476 C CA 2865476C CA 2865476 A CA2865476 A CA 2865476A CA 2865476 A CA2865476 A CA 2865476A CA 2865476 C CA2865476 C CA 2865476C
Authority
CA
Canada
Prior art keywords
values
nmr
spectrum
nmr spectrum
integral
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.)
Active
Application number
CA2865476A
Other languages
English (en)
French (fr)
Other versions
CA2865476A1 (en
Inventor
Fritz Huber
Volker Pfahlert
Renate Kirchhofer
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
Original Assignee
Numares 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 Numares AG filed Critical Numares AG
Publication of CA2865476A1 publication Critical patent/CA2865476A1/en
Application granted granted Critical
Publication of CA2865476C publication Critical patent/CA2865476C/en
Active legal-status Critical Current
Anticipated expiration legal-status Critical

Links

Classifications

    • 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

Landscapes

  • 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)
CA2865476A 2012-04-05 2013-04-04 Method for substance identification from nmr spectrum Active CA2865476C (en)

Applications Claiming Priority (5)

Application Number Priority Date Filing Date Title
US201261620700P 2012-04-05 2012-04-05
US61/620,700 2012-04-05
DE102012205686.6 2012-04-05
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

Publications (2)

Publication Number Publication Date
CA2865476A1 CA2865476A1 (en) 2013-10-10
CA2865476C true CA2865476C (en) 2019-02-19

Family

ID=48783982

Family Applications (1)

Application Number Title Priority Date Filing Date
CA2865476A Active CA2865476C (en) 2012-04-05 2013-04-04 Method for substance identification from nmr spectrum

Country Status (11)

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

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
WO2022087734A1 (en) * 2020-10-27 2022-05-05 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
CN117677833A (zh) * 2021-07-28 2024-03-08 约翰威利父子公司 自适应搜索质谱仪光谱分析

Family Cites Families (5)

* 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
EP2161587A1 (en) * 2008-09-03 2010-03-10 Bruker BioSpin AG Method and system for automated analysis of NMR spectra
DE102010038014B4 (de) * 2010-10-06 2021-10-07 Numares Ag Verwendung spezifischer Substanzen als Marker zur Bestimmung des Risikos einer Nierenabstoßung

Also Published As

Publication number Publication date
DE102012205686B3 (de) 2013-08-01
JP5945365B2 (ja) 2016-07-05
CA2865476A1 (en) 2013-10-10
EP2834659B1 (en) 2017-08-23
PL2834659T3 (pl) 2018-01-31
JP2015512520A (ja) 2015-04-27
US20150042328A1 (en) 2015-02-12
HUE035504T2 (en) 2018-05-02
WO2013150098A1 (en) 2013-10-10
US9285444B2 (en) 2016-03-15
SG11201405232TA (en) 2014-09-26
AU2013244967B2 (en) 2016-06-30
AU2013244967A1 (en) 2014-09-11
ES2644285T3 (es) 2017-11-28
EP2834659A1 (en) 2015-02-11

Similar Documents

Publication Publication Date Title
CA2865476C (en) Method for substance identification from nmr spectrum
Holmes et al. 750 MHz 1H NMR spectroscopy characterisation of the complex metabolic pattern of urine from patients with inborn errors of metabolism: 2-hydroxyglutaric aciduria and maple syrup urine disease
Pathan et al. “Multi-scan single shot” quantitative 2D NMR: a valuable alternative to fast conventional quantitative 2D NMR
US9400868B2 (en) Method computer program and system to analyze mass spectra
MacKinnon et al. Novel selective TOCSY method enables NMR spectral elucidation of metabolomic mixtures
US20150247813A1 (en) Method for determining the concentration of a substance in a sample
Hansen et al. Absolute Minimal Sampling in High‐Dimensional NMR Spectroscopy
Schneider et al. Measurements of the oxalic acid II/oxalic acid I ratio as a quality control parameter at NOSAMS
JP6005971B2 (ja) 自動化原料スクリーニングのための方法および装置
Nolis et al. Broadband homodecoupled time-shared 1H-13C and 1H-15N HSQC experiments
Brown et al. Analysis of human aqueous humour by high resolution 1H NMR spectroscopy
Marcó et al. 2JHH-resolved HSQC: Exclusive determination of geminal proton-proton coupling constants
Jaroszewicz et al. An automated multi-order phase correction routine for processing ultra-wideline NMR spectra
Jézéquel et al. Optimized slice-selective 1H NMR experiments combined with highly accurate quantitative 13C NMR using an internal reference method
Ando et al. Quantification of molecules in 1H-NMR metabolomics with formate as a concentration standard
Pathan et al. Ultrafast hetero-nuclear 2D J-resolved spectroscopy
JPH01287452A (ja) 核磁気共鳴分光器および自動定性分析方法
Wasim et al. Application of multivariate curve resolution methods to on-flow LC-NMR
Zieliński et al. Fast MinMax energy-based phase correction method for NMR spectra with linear phase distortion
Monakhova et al. Methodology of chemometric modeling of spectrometric signals in the analysis of complex samples
Cody et al. Automatic peak-unfolding routine for low mass detection in Fourier transform mass spectrometry
Pappas et al. High-resolution proton nuclear magnetic resonance spectroscopy in the detection of low molecular weight volatiles
Fedrigo et al. Improved processing of selective NMR spectra of biopolymers by separation of noise and signal subspaces through singular-value decomposition
Rinaldi Tutorial on solution NMR of polymers
CN115704786A (zh) Nmr测定装置和溶剂识别方法

Legal Events

Date Code Title Description
EEER Examination request

Effective date: 20180403

W00 Other event occurred

Free format text: ST27 STATUS EVENT CODE: A-4-4-W10-W00-W100 (AS PROVIDED BY THE NATIONAL OFFICE); EVENT TEXT: LETTER SENT

Effective date: 20251009

H13 Ip right lapsed

Free format text: ST27 STATUS EVENT CODE: N-4-6-H10-H13-H100 (AS PROVIDED BY THE NATIONAL OFFICE); EVENT TEXT: MAINTENANCE FEE AND LATE FEE NOT PAID BY DEADLINE OF NOTICE

Effective date: 20260122

W00 Other event occurred

Free format text: ST27 STATUS EVENT CODE: N-6-6-W10-W00-W100 (AS PROVIDED BY THE NATIONAL OFFICE); EVENT TEXT: LETTER SENT

Effective date: 20260122