Estimating the degree of similarity overlap for structural data in spectral databases

Estimating the degree of similarity overlap for structural data in spectral databases Full article

Journal

Analytica Chimica Acta
ISSN: 0003-2670

Output data

Year: 2005, Volume: 543, Number: 1-2, Pages: 177-180 Pages count : 4 DOI: 10.1016/j.aca.2005.04.066

Tags

infrared spectroscopy; mass spectrometry; database; chemical structures; structure similarity; similarity overlap; structure elucidation

Authors

Kornakova T.A. ¹ , Bogdanova T.F. ¹ , Derendyaev B.G. ¹ , Piottukh-Peletsky V.N. ¹

Affiliations

1	(Данные Web of science) Russian Acad Sci, Siberian Branch, Novosibirsk Organ Chem Inst, Novosibirsk 630090, Russia

A method for the chemical structure overlap of two spectral databases estimating is suggested. The technique matches all compounds from the infrared (IR) spectral database against all compounds from the mass-spectral database using their structural similarity. The structural similarity is estimated by comparing of structural fragment sets obtained for each database using preliminarily decomposing of all molecular graphs to exhaustive sets of structural fragments with 2-7 nodes. Quantitative estimates of the relationship between the threshold on the structural similarity and the overlap degree of two databases was revealed. High degree of structural similarity overlap provides new possibilities for structure elucidation using two spectral databases simultaneously. (c) 2005 Elsevier B.V. All rights reserved.

Kornakova T.A. , Bogdanova T.F. , Derendyaev B.G. , Piottukh-Peletsky V.N.
Estimating the degree of similarity overlap for structural data in spectral databases
Analytica Chimica Acta. 2005. V.543. N1-2. P.177-180. DOI: 10.1016/j.aca.2005.04.066 WOS Scopus РИНЦ

Published print:

Jul 1, 2005

Web of science	WOS:000229953300025
Scopus	2-s2.0-20444421512
Elibrary	13474930
OpenAlex	W1991789125