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
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author Romanelli, Gustavo P.
Jios, Jorge L.
Autino, Juan C.
Cafferata, Lázaro F.R.
Castro, Eduardo A.
author_facet Romanelli, Gustavo P.
Jios, Jorge L.
Autino, Juan C.
Cafferata, Lázaro F.R.
Castro, Eduardo A.
author_sort Romanelli, Gustavo P.
collection PubMed
description 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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spelling pubmed-60841872018-08-26 Relationships between Kováts Retention Indices and Molecular Descriptors of 1-(2-Hydroxy)-3-Arylpropane-1,3-Diones Romanelli, Gustavo P. Jios, Jorge L. Autino, Juan C. Cafferata, Lázaro F.R. Castro, Eduardo A. ScientificWorldJournal Research Article 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. TheScientificWorldJOURNAL 2001-12-14 /pmc/articles/PMC6084187/ /pubmed/12805723 http://dx.doi.org/10.1100/tsw.2001.399 Text en Copyright © 2001 Gustavo P. Romanelli et al. https://creativecommons.org/licenses/by/3.0/ This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
spellingShingle Research Article
Romanelli, Gustavo P.
Jios, Jorge L.
Autino, Juan C.
Cafferata, Lázaro F.R.
Castro, Eduardo A.
Relationships between Kováts Retention Indices and Molecular Descriptors of 1-(2-Hydroxy)-3-Arylpropane-1,3-Diones
title Relationships between Kováts Retention Indices and Molecular Descriptors of 1-(2-Hydroxy)-3-Arylpropane-1,3-Diones
title_full Relationships between Kováts Retention Indices and Molecular Descriptors of 1-(2-Hydroxy)-3-Arylpropane-1,3-Diones
title_fullStr Relationships between Kováts Retention Indices and Molecular Descriptors of 1-(2-Hydroxy)-3-Arylpropane-1,3-Diones
title_full_unstemmed Relationships between Kováts Retention Indices and Molecular Descriptors of 1-(2-Hydroxy)-3-Arylpropane-1,3-Diones
title_short Relationships between Kováts Retention Indices and Molecular Descriptors of 1-(2-Hydroxy)-3-Arylpropane-1,3-Diones
title_sort relationships between kováts retention indices and molecular descriptors of 1-(2-hydroxy)-3-arylpropane-1,3-diones
topic Research Article
url 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
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