ChemInform Abstract: Computer Aided Method for Chemical Structure Elucidation Using Spectral Databases and 13C NMR Correlation Tables

Autor:	Konstantin S. Lebedev, Igor I. Strokov
Rok vydání:	2010
Předmět:	Set (abstract data type) Database Similarity (network science) Chemistry Spectrum (functional analysis) Computer-aided Structure (category theory) General Medicine Carbon-13 NMR computer.software_genre computer Spectral line Ranking (information retrieval)
Zdroj:	ChemInform. 30
ISSN:	1522-2667 0931-7597
DOI:	10.1002/chin.199940209
Popis:	The work describes a new computer method for structure elucidation using spectral databases and 13C NMR correlation tables. Databases provide retrieval of compounds with spectra closest to the query, whereas correlation tables find application on the three steps: derivation of structural fragments consistent with the experimental 13C NMR spectrum, generation of structures with a molecular formula and a set of derived fragments, and ranking of generated structures by the similarity of their predicted 13C NMR spectra to the experimental one. As it is shown in the examples of both test and real problems, the approach provides revelation of large structural fragments and generation of a small number of candidate structures.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::a0f3432803a02d2de16cd942974e9b7f https://doi.org/10.1002/chin.199940209 Zobrazit plný text záznamu Plný text