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

共 50 条

[21] Identification of the 1H-NMR spectra of complex oligosaccharides with artificial neural networks
Meyer, B.
Hansen, T.
Nute, D.
Albersheim, P.
Darvill, A.
York, W.
Sellers, J.
Science, 1991, 251 (4993)
[22] Establishing a link between the viscosity and 1H-NMR spectra of weathered ATF
Sims, Kathryn
Lloyd, Nigel
Abernathy, Shawn M.
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2007, 233 : 329 - 329
[23] A representation method for substructures associated with 1H-NMR spectra -: HYPER code
Masui, H
NIPPON KAGAKU KAISHI, 1999, (12) : 819 - 826
[24] DEUTERATION AS AN AID TO ASSIGNMENT OF H-1-NMR SPECTRA OF DEOXYNUCLEOTIDES
BRUSH, CK
HARRIS, TM
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1987, 193 : 181 - ORGN
[25] Towards the automatic analysis of 1H NMR spectra
Griffiths, L
MAGNETIC RESONANCE IN CHEMISTRY, 2000, 38 (06) : 444 - 451
[26] ORGANOMETAL ARSINES .5. SYNTHESIS, INFRARED SPECTRA AND 1H-NMR SPECTRA OF ORGANOTIN ARSINES
SCHUMANN, H
ROTH, A
CHEMISCHE BERICHTE-RECUEIL, 1969, 102 (11): : 3713 - &
[27] New substituted derivatives of thiourea.: Synthesis 1H-NMR and IR spectra
Bratulescu, G
REVUE ROUMAINE DE CHIMIE, 2003, 48 (04) : 297 - 300
[28] Multivariate analysis for 1H-NMR spectra of two hundred kinds of tea in the world
Fujiwara, Masako
Ando, Itiro
Arifuku, Kazunori
ANALYTICAL SCIENCES, 2006, 22 (10) : 1307 - 1314
[29] Multivariate Analysis for 1H-NMR Spectra of Two Hundred Kinds of Tea in the World
Masako Fujiwara
Itiro Ando
Kazunori Arifuku
Analytical Sciences, 2006, 22 : 1307 - 1314
[30] ADDITIVITY OF SUBSTITUENT EFFECTS IN CYMANTRENE 1H-NMR SPECTRA(CYMANTRENES .9.
EGGER, H
NIKIFORO.A
MONATSHEFTE FUR CHEMIE, 1969, 100 (02): : 483 - &

← 1 2 3 4 5 →