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

引用本文: 焦龙, 王媛, 邰文亮, 刘焕焕, 薛志伟, 王彦昭. 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[J]. 色谱, 2020, 38(5): 600-605. doi: 10.3724/SP.J.1123.2019.07033 shu

Citation: JIAO Long, WANG Yuan, TAI Wenliang, LIU Huanhuan, XUE Zhiwei, WANG Yanzhao. Three-dimensional quantitative structure-activity relationship study on gas chromatographic retention index of the fragrance compounds of Liliumspp[J]. Chinese Journal of Chromatography, 2020, 38(5): 600-605. doi: 10.3724/SP.J.1123.2019.07033 shu

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

焦龙 ^{1,
,} ,
王媛 ^1, ,
邰文亮 ^2, ,
刘焕焕 ^1, ,
薛志伟 ^2, ,
王彦昭 ^1,

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

通讯作者: 焦龙, E-mail:mop@xsyu.edu.cn

基金项目:
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-创新团队建设项目（2019.21）；陕西高校青-杰出人才支持计划；西安石油大学青-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。

关键词:

English

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

1.
College of Chemistry and Chemical Engineering, Xi'an Shiyou University, Xi'an 710065, China;
2.
No. 203 Research Institute of Nuclear Industry, Xianyang 712000, China

Corresponding author: JIAO Long, mop@xsyu.edu.cn

Received Date: 31 July 2019
Fund Project:
National Natural Science Foundation of China (No. 21775118)

Abstract: 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.

Key words:

gas chromatographic retention index
/ comparative molecular field analysis (CoMFA)
/ comparative molecular similarity index (CoMSIA)
/ fragrance compounds
/ liliumspp

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通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

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

通讯作者: 焦龙, E-mail:mop@xsyu.edu.cn

English

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

Corresponding author: JIAO Long, mop@xsyu.edu.cn

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

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

通讯作者: 焦龙, E-mail:mop@xsyu.edu.cn

English

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

Corresponding author: JIAO Long, mop@xsyu.edu.cn

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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