Relationships between Kováts Retention Indices and Molecular Descriptors of 1-(2-Hydroxy)-3-Arylpropane-1,3-Diones

Experimental and theoretical results for retention index of a set of 20 beta-diketones are given. The quantitative structure-chromatographic retention relationships (QSRR) theory is employed and six molecular descriptors are chosen to compute the fitting polynomials. Multiple regression analysis yie...

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Detalles Bibliográficos
Autores principales: Romanelli, Gustavo P., Jios, Jorge L., Autino, Juan C., Cafferata, Lázaro F.R., Castro, Eduardo A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: TheScientificWorldJOURNAL 2001
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6084187/
https://www.ncbi.nlm.nih.gov/pubmed/12805723
http://dx.doi.org/10.1100/tsw.2001.399
Descripción
Sumario:Experimental and theoretical results for retention index of a set of 20 beta-diketones are given. The quantitative structure-chromatographic retention relationships (QSRR) theory is employed and six molecular descriptors are chosen to compute the fitting polynomials. Multiple regression analysis yields satisfactory results when one resorts to several variables equations, instead of computing just one-variable formulae. Average absolute deviations from experimental results are rather low, which seems to point out the suitability of the present approach.

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