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在拓扑化学理论基础上,从手性分子中成键原子的结构特征和手性原子所处的局部化学微环境出发,应用密度泛函理论(DFT),在B3LYP/6-31+G(d)水平上计算所得距离代替传统二维距离,结合分子中各原子的支化度,应用原子的平衡电负性对分子图进行着色,并引入手性校正因子进行校正,得到新型的手性拓扑指数w1和w2.采用偏最小二乘回归法建立了18种手性羟基酸和氨基酸的薄层色谱保留指数RM的定量结构-保留拓扑模型,并用这种模型对RM进行预测,结果表明预测结果和实验值吻合较好.同时对拓扑模型采用留一交叉检验法(leave-one-out cross-validation,LOO-CV)和外检验相结合的方法进行测试,测试结果显示模型具有良好稳定性和较强的预测能力.
Based on the topological chemistry theory, from the structural characteristics of the bonding atoms in chiral molecules and the local chemical microenvironment in which chiral atoms are located, the density functional theory (DFT) ) Level instead of the traditional two-dimensional distance, combined with the degree of branching degree of each atom in the molecule, the molecular electropherogram is applied to balance the molecular electropherogram and the chirality correction factor is used to correct the chirality. A new chiral topology is obtained Index w1 and w2. The quantitative structure-retention topological model of 18 chromatographic retention indices (RMs) of 18 chiral hydroxy acids and amino acids was established by partial least-squares regression method and RM was predicted by this model. The results showed that the prediction results Which is in good agreement with the experimental data.At the same time, the method of combining leave-one-out cross-validation (LOO-CV) and external inspection was used to test the topology model and the results showed that the model has good stability and Strong predictive ability.