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

Gustavo P. Romanelli | Zendy; Jorge L. Jios | Zendy; Juan C. Autino | Zendy; Lázaro F. R. Cafferata | Zendy; Eduardo A. Castro | Zendy

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

Author(s) -

Gustavo P. Romanelli,

Jorge L. Jios,

Juan C. Autino,

Lázaro F. R. Cafferata,

Eduardo A. Castro

Publication year - 2001

Publication title -

the scientific world journal

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.453

H-Index - 93

eISSN - 2356-6140

pISSN - 1537-744X

DOI - 10.1100/tsw.2001.399

Subject(s) - kovats retention index , molecular descriptor , set (abstract data type) , regression , variable (mathematics) , regression analysis , beta (programming language) , quantitative structure–activity relationship , linear regression , mathematics , chromatography , computer science , chemistry , statistics , stereochemistry , mathematical analysis , gas chromatography , programming language

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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