TY - JOUR

T1 - Prediction of ozone tropospheric degradation rate constants by projection pursuit regression

AU - Ren, Yueying

AU - Liu, Huanxiang

AU - Yao, Xiaojun

AU - Liu, Mancang

PY - 2007/4/18

Y1 - 2007/4/18

N2 - Quantitative structure-property relationship (QSPR) models were developed to predict degradation rate constants of ozone tropospheric and to study the degradation reactivity mechanism of 116 diverse compounds. DUPLEX algorithm was utilized to design the training and test sets. Seven molecular descriptors selected by the heuristic method (HM) were used as inputs to perform multiple linear regression (MLR), support vector machine (SVM) and projection pursuit regression (PPR) studies. The PPR model performs best both in the fitness and in the prediction capacity. For the test set, it gave a predictive correlation coefficient (R) of 0.955, root mean square error (RMSE) of 1.041 and absolute average relative deviation (AARD, %) of 4.663, respectively. The results proved that PPR is a useful tool that can be used to solve the nonlinear problems in QSPR. In addition, methods used in this paper are simple, practical and effective for chemists to predict the ozone degradation rate constants of compounds in troposphere.

AB - Quantitative structure-property relationship (QSPR) models were developed to predict degradation rate constants of ozone tropospheric and to study the degradation reactivity mechanism of 116 diverse compounds. DUPLEX algorithm was utilized to design the training and test sets. Seven molecular descriptors selected by the heuristic method (HM) were used as inputs to perform multiple linear regression (MLR), support vector machine (SVM) and projection pursuit regression (PPR) studies. The PPR model performs best both in the fitness and in the prediction capacity. For the test set, it gave a predictive correlation coefficient (R) of 0.955, root mean square error (RMSE) of 1.041 and absolute average relative deviation (AARD, %) of 4.663, respectively. The results proved that PPR is a useful tool that can be used to solve the nonlinear problems in QSPR. In addition, methods used in this paper are simple, practical and effective for chemists to predict the ozone degradation rate constants of compounds in troposphere.

KW - Heuristic method

KW - Ozone tropospheric degradation rate constants

KW - Projection pursuit regression

KW - Quantitative structure-property relationship

KW - Support vector machine

UR - http://www.scopus.com/inward/record.url?scp=33947579959&partnerID=8YFLogxK

U2 - 10.1016/j.aca.2007.02.058

DO - 10.1016/j.aca.2007.02.058

M3 - Article

AN - SCOPUS:33947579959

SN - 0003-2670

VL - 589

SP - 150

EP - 158

JO - Analytica Chimica Acta

JF - Analytica Chimica Acta

IS - 1

ER -