堵锡华, 李靖, 田林, 李昭, 周俊, 陈艳, 吴琼. 杜松籽油香气成分的理论分析模型[J]. 云南大学学报(自然科学版), 2019, 41(1): 136-143. doi: 10.7540/j.ynu.20180414
引用本文: 堵锡华, 李靖, 田林, 李昭, 周俊, 陈艳, 吴琼. 杜松籽油香气成分的理论分析模型[J]. 云南大学学报(自然科学版), 2019, 41(1): 136-143. doi: 10.7540/j.ynu.20180414
DU Xi-hua, LI Jing, TIAN Lin, LI Zhao, ZHOU Jun, CHEN Yan, WU Qiong. Theoretical analysis model of aroma components of juniper berry oil[J]. Journal of Yunnan University: Natural Sciences Edition, 2019, 41(1): 136-143. DOI: 10.7540/j.ynu.20180414
Citation: DU Xi-hua, LI Jing, TIAN Lin, LI Zhao, ZHOU Jun, CHEN Yan, WU Qiong. Theoretical analysis model of aroma components of juniper berry oil[J]. Journal of Yunnan University: Natural Sciences Edition, 2019, 41(1): 136-143. DOI: 10.7540/j.ynu.20180414

杜松籽油香气成分的理论分析模型

Theoretical analysis model of aroma components of juniper berry oil

  • 摘要: 为研究杜松籽油香气成分的色谱保留指数与结构之间的定量结构-保留相关关系,在分子邻接特性及拓扑理论基础上,计算了65个杜松籽油香气成分的电性拓扑状态指数和分子连接性指数. 将其中8种结构参数(1X5XcE1E2E3E5E6E8)作为结构描述子,引入到与杜松籽油香气成分的色谱保留指数相关的多元回归方程,构建了拟合度高、预测能力强的QSRR模型. 将筛选的8种结构参数作为神经网络输入层单位神经元,采用8∶4∶1的网络结构,构建了有较强预测能力的神经网络模型,模型的总相关系数rt为0.997 2,色谱保留指数的预测值与文献值的相对平均误差仅为0.88%,2者吻合度令人满意. 结果表明杜松籽油香气成分的保留指数与8种结构参数之间有良好的非线性关系,研究结果为杜松籽油在药食两用产品的开发利用方面提供了理论依据.

     

    Abstract: In order to study the quantitative structure-retention relationship (QSRR) between the chromatography retention index and the molecular structure of aroma components of the juniper berry oil, the electrotopological state index and molecular connectivity index of 65 aroma components of juniper berry oil were calculated based on the molecular adjacency characteristic and topological theory. Thus, eight structural parameters (1X, 5Xc, E1, E2, E3, E5, E6 and E8) of the aroma components of juniper berry oil were consequently taken as structure descriptors and correlated with their chromatographic retention indices, so as to develop the relevant quantitative structure-retention relationship model. Using the eight structural parameters as input layer unit neuron of the neural network, a model, whose network structure was 8∶4∶1, was constructed and it turned to have good predictability. The total correlation coefficient rt was 0.997 2. The average relative error between the data in literature and the predicted values was 0.88%. The results showed that there was good nonlinear relationship between the chromatography retention index and the eight structural parameters. The results of this paper provided the theoretical basis for the development and application of juniper berry oil in the drug and food.

     

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