Quantitative structure property relationship schemes for estimation of autoignition temperatures of organic compounds
Journal of Molecular Liquids, 2020•Elsevier
We have extended a quantitative structure–property relationship (QSPR) scheme to estimate
the auto-ignition temperatures (AIT) of organic compounds by employing GA-ANFIS, PSO-
ANFIS, DE-ANFIS and GP methods. The average absolute relative deviations (% AARD) are
7.96, 6.29, 8.85 and 8.26, respectively. The range of these values appears to match that of
experimental error in AIT measurements, suggesting strong models. For organic
compounds, the AIT can be estimated using the above-mentioned methods, from molecular …
the auto-ignition temperatures (AIT) of organic compounds by employing GA-ANFIS, PSO-
ANFIS, DE-ANFIS and GP methods. The average absolute relative deviations (% AARD) are
7.96, 6.29, 8.85 and 8.26, respectively. The range of these values appears to match that of
experimental error in AIT measurements, suggesting strong models. For organic
compounds, the AIT can be estimated using the above-mentioned methods, from molecular …
Abstract
We have extended a quantitative structure–property relationship (QSPR) scheme to estimate the auto-ignition temperatures (AIT) of organic compounds by employing GA-ANFIS, PSO-ANFIS, DE-ANFIS and GP methods. The average absolute relative deviations (%AARD) are 7.96, 6.29, 8.85 and 8.26, respectively. The range of these values appears to match that of experimental error in AIT measurements, suggesting strong models. For organic compounds, the AIT can be estimated using the above-mentioned methods, from molecular structure. This goal is possible using only 9 theoretical descriptors.
Elsevier
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