摘要
运用Matlab程序计算了28种苯砜基环烷酸酯类化合物的8种价分子连接性指数,并对这些化合物进行定量结构-色谱保留相关性(QSRR)分析。通过多元统计的逐步回归建立了QSRR模型,其计算误差应接近实验误差。该模型经逐一剔除法检验具有良好的稳定性、可靠性及预测能力。
The molecular connectivity index of twenty eight alkyl (1-phenylsulfonyl) cycloalkane carboxylates is calculated with Matlab. The quantitative structure-retention relationship (QSRR) studies have been performed. Through stepwise of multiple regressions, QSRR model has been established. The calculating errors of the model are similar to the experimental ones. The result of leave-one-out method indicates that the model is reliable and stable with high prediction quality, such as squared correlation coefficient of LOO (R_cv2) of 0.966 and standard deviation of 0.1537.
出处
《西南石油学院学报》
CSCD
北大核心
2006年第5期77-79,共3页
Journal of Southwest Petroleum Institute
基金
江苏省高校自然科学基金项目(02KJB150008)。
关键词
苯砜基环烷酸酯类化合物
容量因子
分子连接性指数
定量结构-色谱保留关系
预测
alkyl (1-phenylsulfonyl) cycloalkane carboxylate
capacity factors
molecular connectivity index
quantitative structure retention relationship
prediction
