We examine the encoding of chemical transformations by the systems of the "initial state graphs" and the "final state graphs". By means of the optimization of correlation weights of local invariants in these graph systems we propose a QSPR model of Gibbs free energy of chemical transformations of oil shale components during thermal treatment. Statistical characteristics of the model are the following: n = 12, r = 0.95, s = 47 kJ/mol, F = 106 (Training Set); n = 8, r = 0.96, s = 40 kJ/mol, F = 78 (Test Set).
|Number of pages||6|
|Journal||Anales des la Asociacion Quimica Argentina|
|Publication status||Published - Jul 2003|
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