摘要
A new molecular representation, molecular hologram, is employed to investigate the quantitative rela- tionships between gas chromatographic retention indices (GC-RI) and molecular structures of polychlorinated diben- zofurans (PCDFs). Together with application of partial least squares (PLS) regression, the quantitative structure-reten- tion relationship (QSRR) model is constructed for GC-RI of 135 PCDFs. This new QSRR model presents high statistical quality and predictive value with crossvalidation correlation coefficient q2LOO values of 0.998, and non-crossvalidation correlation coefficient r2 of 0.998. 100 PCDFs are selected randomly as training set and the rest as testing set. The re- sult of PLS regressive analysis of training set yields r2 of 0.998 and q2LOO of 0.997. The GC-RIs of testing set are pre- dicted, and the correlation equation indicates that the model based on training set has excellent ability to predict the GC-RIs of PCDFs in testing set.
A new molecular representation, molecular hologram, is employed toinvestigate the quantitative relationships between gas chromatographic retention indices (GC-RI) andmolecular structures of polychlorinated diben-zofurans (PCDFs). Together with application ofpartial least squares (PLS) regression, the quantitative structure-retention relationship (QSRR)model is constructed for GC-RI of 135 PCDFs. This new QSRR model presents high statistical qualityand predictive value with crossvalidation correlation coefficient q^2Loo values of 0.998, andnon-crossvalidation correlation coefficient r2 of 0.998. 100 PCDFs are selected randomly as trainingset and the rest as testing set. The result of PLS regressive analysis of training set yields r2 of0.998 and q^2LOO of 0.997. The GC-RIs of testing set are predicted, and the correlation equationindicates that the model based on training set has excellent ability to predict the GC-RIs of PCDFsin testing set.
基金
This work was supported by the National Basic Research Program of China(Grant No.2003CB4 l5001)
the National Natural Science Foundation of China(Grant No.20477018)
European Commission International Scientific Cooperation Project(Grant No.ICA4-CT-2001-10039)
the Doctoral Program of Higher Education of China and the Core University Program.
关键词
全息影图
QSRR
氧芴
色析法
poiychlorinated dibenzofurans
molecular hologram
gas chromatographicretention indices
quantitative structure-retention relationship
