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Quantitative structure−property relationship (QSPR) prediction of liquid viscosities of pure organic compounds employing random forest regression / Remya Rajappan in Industrial & engineering chemistry research, Vol. 48 N° 21 (Novembre 2009) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 48 N° 21 (Novembre 2009) . - pp. 9708–9712 Titre : Quantitative structure−property relationship (QSPR) prediction of liquid viscosities of pure organic compounds employing random forest regression Type de document : texte imprimé Auteurs : Remya Rajappan, Auteur ; Prashant D. Shingade, Auteur ; Ramanathan Natarajan, Auteur Année de publication : 2010 Article en page(s) : pp. 9708–9712 Note générale : Chemical engineering Langues : Anglais (eng) Mots-clés : Pure  organic  liquids  Quantitative  structure−property  relationship  Robust  Random  Forest  regression  algorithm Résumé : A quantitative structure−property relationship (QSPR) approach was used to develop a predictive model for viscosities of pure organic liquids using a set of 403 compounds that belong to diverse classes of organic chemicals. A pool of 116 descriptors that encode topostructural, topochemical, electrotopological, geometrical, and quantum chemical properties of the organic compounds was used to develop QSPR models, based on the robust Random Forest (RF) regression algorithm. The performance of the algorithm, in terms of correlation coefficients and mean square errors, was determined to be good. The capability of the algorithm to build models and select the most-informative features simultaneously is very useful for several quantitative structure−activity/property relationship tasks. The eight most-dominant features selected by the RF regression algorithm primarily contained predictors that encode characteristics of atoms and groups that form hydrogen bonds, as well as factors involving molecular shape and size. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie8018406 [article] Quantitative structure−property relationship (QSPR) prediction of liquid viscosities of pure organic compounds employing random forest regression [texte imprimé] / Remya Rajappan, Auteur ; Prashant D. Shingade, Auteur ; Ramanathan Natarajan, Auteur . - 2010 . - pp. 9708–9712. Chemical engineering Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 48 N° 21 (Novembre 2009) . - pp. 9708–9712 Mots-clés : Pure  organic  liquids  Quantitative  structure−property  relationship  Robust  Random  Forest  regression  algorithm Résumé : A quantitative structure−property relationship (QSPR) approach was used to develop a predictive model for viscosities of pure organic liquids using a set of 403 compounds that belong to diverse classes of organic chemicals. A pool of 116 descriptors that encode topostructural, topochemical, electrotopological, geometrical, and quantum chemical properties of the organic compounds was used to develop QSPR models, based on the robust Random Forest (RF) regression algorithm. The performance of the algorithm, in terms of correlation coefficients and mean square errors, was determined to be good. The capability of the algorithm to build models and select the most-informative features simultaneously is very useful for several quantitative structure−activity/property relationship tasks. The eight most-dominant features selected by the RF regression algorithm primarily contained predictors that encode characteristics of atoms and groups that form hydrogen bonds, as well as factors involving molecular shape and size. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie8018406

Sphalerite flotation using an arylhydroxamic acid collector / Daniel Hamilton in Industrial & engineering chemistry research, Vol. 48 N° 12 (Juin 2009) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 48 N° 12 (Juin 2009) . - pp. 5584–5589 Titre : Sphalerite flotation using an arylhydroxamic acid collector : improving grade while using a reduced amount of copper sulfate for activation Type de document : texte imprimé Auteurs : Daniel Hamilton, Auteur ; Ramanathan Natarajan, Auteur ; Inderjit Nirdosh, Auteur Année de publication : 2009 Article en page(s) : pp. 5584–5589 Note générale : Chemical engineering Langues : Anglais (eng) Mots-clés : N-Hydrocinnamoyl-N-phenylhydroxylamine  Float  sphalerite  Copper  sulfate  activation Résumé : N-Hydrocinnamoyl-N-phenylhydroxylamine (HCNPHA) was determined to float sphalerite without copper sulfate activation. However, the concomitant flotation of sulfidic (pyrite) and nonsulfidic gangue (silica) minerals significantly reduced the grade of the float concentrate. The addition of only 200 g/t copper sulfate, which is ∼20% of that which is being used currently in the xanthate reagent scheme, improved the grade and the recovery. Seven different types of carboxymethylcellulose (CMC-1−CMC-7) were tested. CMC-1 was found to be the best as a depressant of gangue flotation. Copper sulfate appeared to differentiate the sphalerite surface well and facilitated chelation while the CMC changed the frothing characteristics of the slurry and prevented entrainment of gangue into float concentrate (froth). Studies on flotation kinetics also confirmed the improved selectivity attained by using copper sulfate and a CMC. The selectivity index (SI) for sphalerite, with respect to pyrite, improved from 0.88 to 2.35 when copper sulfate was added, and that for nonsulfidic gangue increased from 1.93 to 6.29 when CMC was added. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie900305r [article] Sphalerite flotation using an arylhydroxamic acid collector : improving grade while using a reduced amount of copper sulfate for activation [texte imprimé] / Daniel Hamilton, Auteur ; Ramanathan Natarajan, Auteur ; Inderjit Nirdosh, Auteur . - 2009 . - pp. 5584–5589. Chemical engineering Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 48 N° 12 (Juin 2009) . - pp. 5584–5589 Mots-clés : N-Hydrocinnamoyl-N-phenylhydroxylamine  Float  sphalerite  Copper  sulfate  activation Résumé : N-Hydrocinnamoyl-N-phenylhydroxylamine (HCNPHA) was determined to float sphalerite without copper sulfate activation. However, the concomitant flotation of sulfidic (pyrite) and nonsulfidic gangue (silica) minerals significantly reduced the grade of the float concentrate. The addition of only 200 g/t copper sulfate, which is ∼20% of that which is being used currently in the xanthate reagent scheme, improved the grade and the recovery. Seven different types of carboxymethylcellulose (CMC-1−CMC-7) were tested. CMC-1 was found to be the best as a depressant of gangue flotation. Copper sulfate appeared to differentiate the sphalerite surface well and facilitated chelation while the CMC changed the frothing characteristics of the slurry and prevented entrainment of gangue into float concentrate (froth). Studies on flotation kinetics also confirmed the improved selectivity attained by using copper sulfate and a CMC. The selectivity index (SI) for sphalerite, with respect to pyrite, improved from 0.88 to 2.35 when copper sulfate was added, and that for nonsulfidic gangue increased from 1.93 to 6.29 when CMC was added. En ligne : http://pubs.acs.org/doi/abs/10.1021/ie900305r