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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| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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Wiley
2001-01-01
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| Series: | The Scientific World Journal |
| Online Access: | http://dx.doi.org/10.1100/tsw.2001.399 |
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| author | Gustavo P. Romanelli Jorge L. Jios Juan C. Autino Lázaro F.R. Cafferata Eduardo A. Castro |
| author_facet | Gustavo P. Romanelli Jorge L. Jios Juan C. Autino Lázaro F.R. Cafferata Eduardo A. Castro |
| author_sort | Gustavo P. Romanelli |
| collection | DOAJ |
| 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. |
| format | Article |
| id | doaj-art-4fb1ed44e77b44ac853110465f9f4831 |
| institution | Kabale University |
| issn | 1537-744X |
| language | English |
| publishDate | 2001-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | The Scientific World Journal |
| spelling | doaj-art-4fb1ed44e77b44ac853110465f9f48312025-02-03T01:31:02ZengWileyThe Scientific World Journal1537-744X2001-01-01189790510.1100/tsw.2001.399Relationships between Kováts Retention Indices and Molecular Descriptors of 1-(2-Hydroxy)-3-Arylpropane-1,3-DionesGustavo P. Romanelli0Jorge L. Jios1Juan C. Autino2Lázaro F.R. Cafferata3Eduardo A. Castro4LADECOR, Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, Calles 47 y 115, La Plata 1900, ArgentinaLADECOR, Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, Calles 47 y 115, La Plata 1900, ArgentinaLADECOR, Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, Calles 47 y 115, La Plata 1900, ArgentinaLADECOR, Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, Calles 47 y 115, La Plata 1900, ArgentinaCEQUINOR, Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, C.C. 962, La Plata 1900, ArgentinaExperimental 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.http://dx.doi.org/10.1100/tsw.2001.399 |
| spellingShingle | Gustavo P. Romanelli Jorge L. Jios Juan C. Autino Lázaro F.R. Cafferata Eduardo A. Castro Relationships between Kováts Retention Indices and Molecular Descriptors of 1-(2-Hydroxy)-3-Arylpropane-1,3-Diones The Scientific World Journal |
| 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 kovats retention indices and molecular descriptors of 1 2 hydroxy 3 arylpropane 1 3 diones |
| url | http://dx.doi.org/10.1100/tsw.2001.399 |
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