Automatic assignment of 1H-NMR spectra of small molecules

被引:20
|
作者
Cobas, C. [1 ]
Seoane, F. [1 ]
Vaz, E. [1 ]
Bernstein, M. A. [1 ]
Dominguez, S. [1 ]
Perez, M. [1 ]
Sykora, S. [2 ]
机构
[1] Mestrelab Res SL, Santiago De Compostela 15706, Spain
[2] Extra Byte, Castano Primo, Italy
关键词
assignments; GSD; deconvolution; automatic; solvent detection; STRUCTURE VERIFICATION; NMR-SPECTROSCOPY;
D O I
10.1002/mrc.3995
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
A novel data-evaluation procedure for the automatic atom to peak or multiplet assignment of H-1-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 H-1-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. Copyright (c) 2013 John Wiley & Sons, Ltd.
引用
收藏
页码:649 / 654
页数:6
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