CA2865476C - Method for substance identification from nmr spectrum - Google Patents
Method for substance identification from nmr spectrum Download PDFInfo
- 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
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- 238000000034 method Methods 0.000 title claims abstract description 68
- 238000001228 spectrum Methods 0.000 title claims description 99
- 238000000655 nuclear magnetic resonance spectrum Methods 0.000 claims abstract description 138
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- BAVYZALUXZFZLV-UHFFFAOYSA-N Methylamine Chemical compound NC BAVYZALUXZFZLV-UHFFFAOYSA-N 0.000 description 2
- LRHPLDYGYMQRHN-UHFFFAOYSA-N N-Butanol Chemical compound CCCCO LRHPLDYGYMQRHN-UHFFFAOYSA-N 0.000 description 2
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- 229940109239 creatinine Drugs 0.000 description 2
- XBDQKXXYIPTUBI-UHFFFAOYSA-N dimethylselenoniopropionate Natural products CCC(O)=O XBDQKXXYIPTUBI-UHFFFAOYSA-N 0.000 description 2
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- 238000012360 testing method Methods 0.000 description 2
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- 239000005711 Benzoic acid Substances 0.000 description 1
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- 238000004422 calculation algorithm Methods 0.000 description 1
- 125000003636 chemical group Chemical group 0.000 description 1
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- 238000012986 modification Methods 0.000 description 1
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- BDERNNFJNOPAEC-UHFFFAOYSA-N propan-1-ol Chemical compound CCCO BDERNNFJNOPAEC-UHFFFAOYSA-N 0.000 description 1
- 235000019260 propionic acid Nutrition 0.000 description 1
- YQUVCSBJEUQKSH-UHFFFAOYSA-N protochatechuic acid Natural products OC(=O)C1=CC=C(O)C(O)=C1 YQUVCSBJEUQKSH-UHFFFAOYSA-N 0.000 description 1
- 229940107700 pyruvic acid Drugs 0.000 description 1
- 238000004445 quantitative analysis Methods 0.000 description 1
- IUVKMZGDUIUOCP-BTNSXGMBSA-N quinbolone Chemical compound O([C@H]1CC[C@H]2[C@H]3[C@@H]([C@]4(C=CC(=O)C=C4CC3)C)CC[C@@]21C)C1=CCCC1 IUVKMZGDUIUOCP-BTNSXGMBSA-N 0.000 description 1
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- 239000001384 succinic acid Substances 0.000 description 1
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- 239000004474 valine Substances 0.000 description 1
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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)
Applications Claiming Priority (5)
| Application Number | Priority Date | Filing Date | Title |
|---|---|---|---|
| US201261620700P | 2012-04-05 | 2012-04-05 | |
| US61/620,700 | 2012-04-05 | ||
| DE201210205686 DE102012205686B3 (de) | 2012-04-05 | 2012-04-05 | Verfahren zur Substanzidentifizierung und zugehöriges Computerprogrammprodukt |
| DE102012205686.6 | 2012-04-05 | ||
| 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 (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)
| 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 |
Family Cites Families (5)
| 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 |
-
2012
- 2012-04-05 DE DE201210205686 patent/DE102012205686B3/de active Active
-
2013
- 2013-04-04 ES ES13719430.4T patent/ES2644285T3/es active Active
- 2013-04-04 PL PL13719430T patent/PL2834659T3/pl unknown
- 2013-04-04 HU HUE13719430A patent/HUE035504T2/en unknown
- 2013-04-04 SG SG11201405232TA patent/SG11201405232TA/en unknown
- 2013-04-04 EP EP13719430.4A patent/EP2834659B1/en active Active
- 2013-04-04 CA CA2865476A patent/CA2865476C/en active Active
- 2013-04-04 JP JP2015503878A patent/JP5945365B2/ja active Active
- 2013-04-04 US US14/390,044 patent/US9285444B2/en active Active
- 2013-04-04 AU AU2013244967A patent/AU2013244967B2/en active Active
- 2013-04-04 WO PCT/EP2013/057104 patent/WO2013150098A1/en not_active Ceased
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 |
| DE102012205686B3 (de) | 2013-08-01 |
| ES2644285T3 (es) | 2017-11-28 |
| PL2834659T3 (pl) | 2018-01-31 |
| AU2013244967A1 (en) | 2014-09-11 |
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Legal Events
| Date | Code | Title | Description |
|---|---|---|---|
| EEER | Examination request |
Effective date: 20180403 |