Title of article :
Simple yet accurate prediction method for sublimation enthalpies of organic contaminants using their molecular structure
Author/Authors :
Mehdi Bagheri، نويسنده , , Mehrdad Bagheri، نويسنده , , Amir Hossein Gandomi، نويسنده , , Alexander Golbraikh، نويسنده ,
Issue Information :
دوهفته نامه با شماره پیاپی سال 2012
Pages :
11
From page :
96
To page :
106
Abstract :
The objective of this study is to provide a simple yet accurate theoretical strategy for the prediction of the sublimation enthalpy of wide range organic contaminants only from their 3D molecular structure. Therefore, by integrating the gene expression programming (GEP) and quantitative structure–property relationship (QSPR) modeling resulted in promising statistics of R2 = 0.931, image and RMSE = 9.87 kJ/mol for the entire dataset. By using this extended dataset including 1586 organic contaminants from 73 diverse material classes the accuracy and generalizability of the work is benefited. In order to demonstrate the proposed modeling capabilities, these results were compared with those obtained by an optimized support vector regression.
Keywords :
Organic contaminates , Enthalpy of sublimation (HSUB) , Gene expression programming (GEP) , Quantitative structure–property relationship (QSPR)
Journal title :
Thermochimica Acta
Serial Year :
2012
Journal title :
Thermochimica Acta
Record number :
1200134
Link To Document :
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