Evaluation of the efficiency of the concurrent use of IR and mass spectrometry databases for structure elucidation

Evaluation of the efficiency of the concurrent use of IR and mass spectrometry databases for structure elucidation Full article

Journal

Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779

Output data

Year: 2008, Volume: 49, Number: 2, Pages: 224-234 Pages count : 11 DOI: 10.1007/s10947-008-0118-0

Tags

IR spectroscopy; mass spectrometry; databases; structure elucidation

Authors

Kornakova T.A. ¹ , Bogdanova T.F. ¹ , Piottukh-Peletskii V.N. ¹

Affiliations

1	Novosibirsk N. N. Vorozhtsov Institute of Organic Chemistry, Siberian Branch of Russian Academy of Sciences, Novosibirsk, Russia

The applicability of structural analogy to structure elucidation of organic compounds by searching two molecular spectroscopy databases (DBs) is examined. Using structural analogy is based on the representation of DB structures as sets of structural fragments. Of primary concern are the structural fragments that are represented in the search results of both infrared (IR) and mass spectroscopy (MS) DBs. The statistically justified estimates of the efficiency of the combined search depending on the spectral similarity are given.

Kornakova T.A. , Bogdanova T.F. , Piottukh-Peletskii V.N.
Evaluation of the efficiency of the concurrent use of IR and mass spectrometry databases for structure elucidation
Journal of Structural Chemistry. 2008. V.49. N2. P.224-234. DOI: 10.1007/s10947-008-0118-0 WOS Scopus РИНЦ

Корнакова Т.А. , Богданова Т.Ф. , Пиоттух-Пелецкий В.Н.
Оценка эффективности совместного использования баз данных по ик и масс-спектрометрии для установления строения неизвестного соединения
Журнал структурной химии (J STRUCT CHEM+). 2008. Т.49. №2. С.238-248. РИНЦ

Published print:	Mar 1, 2008
Published online:	Sep 11, 2008

Web of science	WOS:000257849400006
Scopus	2-s2.0-51549085099
Elibrary	13589712
OpenAlex	W1987556094