摘要
通过对部分含氧化合物(醇、酯、醛、酮)在不同固定相不同柱温下的849个样本的气相色谱保留指数值(RI)与其部分参数:拓扑指数(mQ)、定位基参数(Sox)、固定液极性值(CP)及柱温(T)建立定量结构-色谱保留相关(QSRR)模型。分别利用多元线性回归(MLR)、偏最小二乘回归(PLSR)、人工神经网络(ANN)建模,同时采用内部及外部双重验证的办法对所得模型稳定性能进行深入分析和检验,建模计算值、留一法(LOO)交互检验(CV)预测值和外部样本预测值的复相关系数Rcum、QLOO和Rext分别为0.9832、0.9829和0.9836(MLR);0.9832、0.9830和0.9836(PLSR);0.9910、0.9909和0.9900(ANN)。结果表明:所建定量结构保留关系(QSRR)模型具有良好的稳定性和预测能力,较好地揭示了含氧化合物(醇、酯、醛、酮)在不同色谱条件下气相色谱保留指数的变化规律。
The article studied the quantitative structure relationship （QSRR） model of the gas chromatographic retention indices （RI） of oxygenic compounds at different column temperatures on different stationary phases with topological index （^mQ）, orientating group parameter （Sox）, immobile liquid polarity values （CP） and column temperature （T）. Here, three models of the gas chromatographic retention were built by multiple linear regression （MLR）, partial least square regression（PLS） and artificial neural network（ANN）. The estimation stability and generalization ability of these models were strictly analyzed by both internal and external validations. The correlation coefficient （R） of established MLR, PLS and ANN models, leave-one-out（LOO） cross-validation（CV）, predicted values versus experimental ones of external samples were 0. 9832, 0. 9829, and 0. 9836 （MLR）; 0.9832, 0.9830 and 0.9836（PLS）; 0.9910, 0.9909 and 0.9900（ANN）, respectively. These models could better elucidate the change rule of the gas chromatographic retention indices for oxygenic compounds. The results showed that the quantitative structure relationship （QSRR） model had good stability and predictability.
出处
《分析科学学报》
CAS
CSCD
2007年第4期425-428,共4页
Journal of Analytical Science
基金
山西省科委攻关项目(No.2006031204)
山西省中青年拔尖人才基金(04)
关键词
气相色谱保留指数
含氧化合物
拓扑指数
定位基参数
固定液极性值
柱温
Gas chromatographic retention indices
Oxygenic compounds
Topological index
Orientating group parameter
Immobile liquid polarity values
Column temperature
