香水百合香气成分的气相色谱保留指数三维定量构效关系研究

采用比较分子场分析（CoMFA）和比较分子相似性指数分析（CoMSIA）方法，研究了香水百合中38种香气成分分子结构与气相色谱保留指数值之间的定量构效关系。用外部测试集验证法和留一交叉验证法对模型的稳健性和预测能力进行了检验，并通过CoMSIA模型和CoMFA模型的分子场三维等势图研究了这些化合物分子中不同化学结构对保留指数值的影响。检验结果表明，所建立的CoMSIA模型和CoMFA模型都具有较好的稳健性和预测能力，且能够合理解释结构对保留指数值的影响，可应用于对香水百合香气成分的色谱保留指数值的预测。与CoMFA模型相比，CoMSIA模型的预测准确度更高，在香水百合香气成分的色谱定量构效关系研究中，显然有更好的应用前景。

Three-dimensional quantitative structure-activity relationship study on gas chromatographic retention index of the fragrance compounds of Liliumspp

Quantitative structure-activity relationship models on the gas chromatographic retention index of the 38 volatile fragrance compounds of Liliumspp were investigated and established by comparative molecular field analysis (CoMFA) and comparative molecular similarity index (CoMSIA) methods. The robustness and predictive performance of the developed models were assessed using external test set validation and leave-one-out cross validation. Further, the effects of the molecular structure on the gas chromatographic retention indices of these compounds were intuitively studied in light of the three-dimensional contour maps of molecular fields provided by the developed CoMSIA and CoMFA models. The validation results demonstrated that both the models could accurately predict the retention indices of the investigated components. The influence of the molecular structure on the retention indices could be reasonably explained by these models. Moreover, the prediction accuracy of the CoMSIA model was slightly higher than that of the CoMFA model. Obviously, the proposed CoMSIA model is more promising for the analysis of the volatile fragrance compounds of Lilium spp.