TY - JOUR

T1 - QSPR modeling of Gibbs free energy of chemical transformations of oil shale components during thermal treatment

AU - Castro, E. A.

AU - Toropova, A. P.

AU - Toropov, A. A.

AU - Mukhamedjanova, D. V.

PY - 2003/7

Y1 - 2003/7

N2 - 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).

AB - 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).

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M3 - Article

AN - SCOPUS:33751289690

VL - 91

SP - 85

EP - 90

JO - Anales des la Asociacion Quimica Argentina

JF - Anales des la Asociacion Quimica Argentina

SN - 0365-0375

IS - 4-6

ER -