将有机化合物分子中的非氢原子分为4类,将不同非氢原子自身及非氢原子之间的关系作为结构描述符,对部分饮用水中挥发性有机物分子结构进行了参数化表达.采用逐步回归(SMR)与偏最小二乘回归(PLS)相结合的方法构建了化合物结构与色谱保留时间(tR)之间的关系模型,模型的建模相关系数(R2)为0.955,“留一法”交互检验的相关系数(Q2)为0.894,标准偏差(SD)为0.803.结果表明结构描述符能较好地表征化合物分子结构特征,所建模型稳定性好、预测能力强,对于挥发性有机污染物QSRR研究具有一定的参考价值.
Non-hydrogen atoms in organic molecule were grouped into four categories.Different nonhydrogen atoms and relationship between them were used as descriptors,and the structures of some volatile organic compounds in drinking water were parameterized.The stepwise regression (SMR) combining partial least squares regression (PLS) methods were employed to build the relationship model between the structure and retention time (tR).The modeling correlation coefficient (R2) was 0.955,the "leave one out" cross validation correlation coefficient (Q2) was 0.894,and the standard deviation (SD) was 0.803.The results showed that the structural descriptors well characterized the molecular structures of the compounds,and the stability and predictive power were good.This study provides certain reference value for QSRR study of volatile organic pollutants.
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