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

来源：

MAGNETIC RESONANCE IN CHEMISTRY | 2013年 / 51卷 / 10期

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

页码：649 / 654

页数：6

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