CAJ | 학술논문

以分子拓扑指数作为结构描述符,采用最佳子集回归方法,建立了 35 种有机磷酸酯类化合物在3种不同极性固定相上的定量结构-色谱保留关系(QSRR)模型.3个QSRR模型均具有良好的拟合能力,对QSRR模型分别进行了交叉验证及外部数据集验证,结果表明各模型具有较强的预测能力.对QSRR模型的系数、标准误差及相关系数均进行了蒙特卡洛模拟,结果证实蒙特卡洛方法可用于QSRR模型的稳健性分析.
이분자탁복지수작위결구묘술부,채용최가자집회귀방법,건립료 35 충유궤린산지류화합물재3충불동겁성고정상상적정량결구-색보보류관계(QSRR)모형.3개QSRR모형균구유량호적의합능력,대QSRR모형분별진행료교차험증급외부수거집험증,결과표명각모형구유교강적예측능력.대QSRR모형적계수、표준오차급상관계수균진행료몽특잡락모의,결과증실몽특잡락방법가용우QSRR모형적은건성분석.
Using the best subset regression technique,the quantitative structure-retention relationships(QSRR) of 35 organophosphate compounds on three different polar stationaries were established with topological indices as structural descriptors.All three QSRR models had good calibration ability.The cross-validation and external-validation showed that the corresponding QSRR model had strong predictive power.Monte Carlo simulation on R2,SE and coefficients of different QSRR models demonstrated that Monte Carlo method can be used to analyze the robustness of QSRR models.