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231224s2013 xx |||||o 00| ||eng c |
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|a 10.1002/mrc.3995
|2 doi
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|a eng
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|a Cobas, C
|e verfasserin
|4 aut
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|a Automatic assignment of 1H-NMR spectra of small molecules
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|c 2013
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|a Text
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|a ƒaComputermedien
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|a Date Completed 18.03.2014
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|a Date Revised 28.10.2013
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|a published: Print
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|a Citation Status PubMed-not-MEDLINE
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|a A novel data-evaluation procedure for the automatic atom to peak or multiplet assignment of 1H-NMR spectra of small molecules has been developed using a fast and robust expert system. The applicability and reliability of the method are demonstrated by comparison of a manually assigned database of 1H-NMR spectra with the assignments produced by the automatic procedure. The results of this analysis show an excellent success ratio, indicating that this new algorithm can have a major impact as a time saving tool for the organic chemist. A new graphical feature used to illustrate both the stability and quality of the elementary assignments is also introduced
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|a Journal Article
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|a Seoane, F
|e verfasserin
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|a Vaz, E
|e verfasserin
|4 aut
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| 700 |
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|a Bernstein, M A
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Dominguez, S
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Pérez, M
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Sýkora, S
|e verfasserin
|4 aut
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|t Magnetic resonance in chemistry : MRC
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|g 51(2013), 10 vom: 25. Okt., Seite 649-54
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|u http://dx.doi.org/10.1002/mrc.3995
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