New computer-assisted methods for the elucidation of molecular structure from 2-D spectra

New computer-assisted methods for the elucidation of molecular structure from 2-D spectra Full article

Journal

Journal of Analytical Chemistry
ISSN: 1061-9348 , E-ISSN: 1608-3199

Output data

Year: 2008, Volume: 63, Number: 1, Pages: 13-20 Pages count : 8 DOI: 10.1134/S1061934808010036

Authors

Elyashberg M.E. ¹ , Blinov K.A. ² , Molodtsov S.G. ³ , Smurnyi E.D. ²

Affiliations

1	Vernadsky Institute of Geochemistry and Analytical Chemistry, Russian Academy of Sciences, ul. Kosygina 19, Moscow, 119991, Russian Federation
2	OOO ACD, ul. akademika Bakuleva 6, Moscow, 117513, Russian Federation
3	Novosibirsk Institute of Organic Chemistry, Siberian Division, Russian Academy of Sciences, pr. Akademika Lavrent'eva 9, Novosibirsk, 630090, Russian Federation

General principles of the construction of expert systems for the elucidation of the structure of molecules from their spectra were considered. The principal attention was focused on systems based on the use of 2-D NMR spectra. The structural information extracted from 2D NMR spectra was characterized, and the strategy was outlined for structure elucidation under the conditions when the analyzed spectrostructural information is incomplete, fuzzy, and contradictory. The most advanced expert system ACD/Structure Elucidator, which is capable of determining the structure and stereochemistry of large molecules, in particular, those typical in the chemistry of natural compounds, is described as an example.

Elyashberg M.E. , Blinov K.A. , Molodtsov S.G. , Smurnyi E.D.
New computer-assisted methods for the elucidation of molecular structure from 2-D spectra
Journal of Analytical Chemistry. 2008. V.63. N1. P.13-20. DOI: 10.1134/S1061934808010036 WOS Scopus РИНЦ OpenAlex

Эляшберг М.Е. , Блинов К.А. , Молодцов С.Г. , Смурный Е.Д.
Новые компьютерные методы установления структуры молекул по двумерным ямр спектрам
Журнал аналитической химии. 2008. Т.63. №1. С.18-26. РИНЦ

Published print:	Jan 1, 2008
Published online:	Jan 19, 2011

Web of science:	WOS:000252888800003
Scopus:	2-s2.0-38849106941
Elibrary:	13592286
OpenAlex:	W2067485491

DB	Citing
Web of science	3
Scopus	2
Elibrary	2
OpenAlex	4