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About orthogonal descriptors in QSPR/QSAR theories
ArticleAbstract: By means of linear algebra we develop several useful mathematical expressions for multivariate lineaPalabras claves:Autores:Castro E.A., Fernandez F.M., Pablo R. DuchowiczFuentes:scopusQSPR modeling of heats of combustion for carboxylic acids
ArticleAbstract: In the present study, the pbkp_redictions for heats of combustion achieved with a modified Kharash mPalabras claves:Carboxylic acid, Heat of combustion, Multivariable regression analysis, QSPR TheoryAutores:Andrada M.F., Castro E.A., Fernandez F.M., Martinez J.C.G., Pablo R. DuchowiczFuentes:scopusQSPR modeling of the enthalpy of formation based on Partial Order Ranking
ArticleAbstract: A new pbkp_redictive method based on Partial Order Ranking is introduced in the realm of the QSPR-QSPalabras claves:Enthalpy of formation from elements, Flexible descriptor, Least Squares method, Partial order ranking, QSPR-QSAR TheoryAutores:Castro E.A., Fernandez F.M., Pablo R. DuchowiczFuentes:scopusQSPR pbkp_rediction of the Dubinin-Radushkevich's k parameter for the adsorption of organic vapors on BPL carbon
ArticleAbstract: We propose a QSPR treatment to model a diverse set of pure organic vapors including 36 k parametersPalabras claves:Carbon adsorbent, Isotherm, Modeling, Physical adsorption, QSPR TheoryAutores:Castañeta H., Castro E.A., Fernandez F.M., Pablo R. Duchowicz, Vicente J.L.Fuentes:scopusQSPR study of solvent quenching of the <sup>5</sup>D<inf>0</inf> →<sup> 7</sup>F<inf>2</inf> emission of Eu(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-3,5-octanedionate)<inf>3</inf>
ArticleAbstract: We performed a pbkp_redictive analysis, based on quantitative structure-property relationships (QSPRPalabras claves:Autores:Castro E.A., Fernandez F.M., Mercader A.G., Pablo R. Duchowicz, Wolcan E.Fuentes:scopusQuantitative structure-spectral property relationships for functional groups of novel 1,2,5-thiadiazole compounds
ArticleAbstract: We show that the Quantitative Structure-Property Relationships (QSPR) Theory is a valuable tool forPalabras claves:1,2,5-thiadiazole derivatives, Molecular structure, QSPR, Replacement method, spectroscopyAutores:Caram J.A., Castro E.A., Fernandez F.M., Mirífico M.V., Pablo R. Duchowicz, Rozas M.F.Fuentes:scopusPbkp_rediction of the Hildebrand parameter of various solvents using linear and nonlinear approaches
ArticleAbstract: The Hildebrand solubility parameter (δ) provides a numerical estimate of the degree of interaction bPalabras claves:artificial neural networks, Fullerene, Hildebrand parameter, QSPRAutores:Fernandez F.M., Freitas M.P., Goodarzi M., Pablo R. DuchowiczFuentes:scopusThe orthogonal descriptors in the QSAR-QSPR theory
ReviewAbstract: This review analyzes different aspects related to the orthogonalization of the molecular descriptorsPalabras claves:Multivariate Regression, Orthogonal Descriptors, Orthogonalization Methods, QSAR/QSPR TheoryAutores:Castro E.A., Fernandez F.M., Pablo R. DuchowiczFuentes:scopus