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

Журнал Journal of Analytical Chemistry
ISSN: 1061-9348 , E-ISSN: 1608-3199
Вых. Данные Год: 2008, Том: 63, Номер: 1, Страницы: 13-20 Страниц : 8 DOI: 10.1134/S1061934808010036
Авторы Elyashberg M.E. 1 , Blinov K.A. 2 , Molodtsov S.G. 3 , Smurnyi E.D. 2
Организации
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

Реферат: 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.
Библиографическая ссылка: 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
Оригинальная: 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
Даты:
Опубликована в печати: 1 янв. 2008 г.
Опубликована online: 19 янв. 2011 г.
Идентификаторы БД:
Web of science: WOS:000252888800003
Scopus: 2-s2.0-38849106941
РИНЦ: 13592286
OpenAlex: W2067485491
Цитирование в БД:
БД Цитирований
Web of science 3
Scopus 2
РИНЦ 2
OpenAlex 4
Альметрики: