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  

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

作　　者：焦龙[1] 王媛 邰文亮 刘焕焕 薛志伟 王彦昭[1] JIAO Long;WANG Yuan;TAI Wenliang;LIU Huanhuan;XUE Zhiwei;WANG Yanzhao(College of Chemistry and Chemical Engineering, Xi’an Shiyou University, Xi’an 710065, China;No. 203 Research Institute of Nuclear Industry, Xianyang 712000, China)

机构地区：[1]西安石油大学化学化工学院,陕西西安710065 [2]核工业二〇三研究所,陕西咸阳712000

出　　处：《色谱》2020年第5期600-605,共6页Chinese Journal of Chromatography

基　　金：国家自然科学基金项目(21775118);陕西省自然科学基础研究计划项目(2018JM2018);陕西高校青年创新团队建设项目(2019.21);陕西高校青年杰出人才支持计划;西安石油大学青年科研创新团队建设计划(2019QNKYCXTD17);西安石油大学研究生创新与实践能力培养项目(YCS19111008,YCS19111006).

摘　　要：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。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.

关 键 词：气相色谱保留指数 比较分子场分析 比较分子相似性指数分析 香气成分 香水百合 

分 类 号：O658[理学—分析化学]