2D-QSPR of the retention/release property for odorant molecules in pectin gels of different concentration
| Autor: | Ouabane, Mohamed, Hajji, Halima, Belhassan, Assia, Koubi, Yassine, Elbouhi, Mhamed, Badaoui, Hassan, Sekkat, Chakib, Lakhlifi, Tahar |
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| Jazyk: | angličtina |
| Rok vydání: | 2022 |
| Předmět: | |
| DOI: | 10.48419/imist.prsm/rhazes-v14.31151 |
| Popis: | 2D-QSPR is a Physico-chemical modeling method studied the quantitative structure-property relationship was implemented to study the phenomenon of released retention of odorant compounds in pectin gels PG-0.8 and PG-0.4 (two different mass concentrations of pectin 0.8% and 0.4%), this method is able to determine the molecular properties and then under control this phenomenon based on the assumption that each structural change will inevitably lead to changes in the retention property of odorant compounds belonging to a series of molecules with different structures and organic functions (9 ketones, 11 aldehydes, 15 alcohols, and 16 esters) in the same set, and then in subgroups according to a given structural characteristic in order to highlight the structural characteristics that influence this phenomenon; This series contains a total of 51 molecules divided into two sets 34 learning molecules and 17 test molecules. The best explanatory descriptors were selected by principal component analysis to establish the quantitative structure-property relationship (QSPR) of the odorant molecules of different pectin concentration PG-0.8% and PG-0, 4% using multiple linear regression (MLR) and multiple non-linear regression (MNLR) to propose a quantitative model based on these analyses of comparison of results we find only two models A11 by MLR with a correlation coefficient of R=0.97 and B32 by MNLR with a correlation coefficient of R=0.98 which are verified all criteria of internal and external validation RHAZES: Green and Applied Chemistry, Vol. 14 (2022) |
| Databáze: | OpenAIRE |
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