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日用化学工业（中英文）

日用化学工业 ›› 2014, Vol. 44 ›› Issue (12): 680-682.doi: 10.13218/j.cnki.csdc.2014.12.151

• 开发与应用 • 上一篇    下一篇

金莲花挥发性组分色谱保留值的构效关系研究

秦文斌1, 冷检1, 秦正龙1, 冯长君2   

  1. 1.江苏师范大学 化学化工学院,江苏 徐州 221116;
    2.徐州工程学院 化学化工学院,江苏 徐州 221008
  • 收稿日期:2014-07-29 发布日期:2019-04-08
  • 通讯作者: 秦正龙,教授,硕士生导师,电话:13852038311,E-mail:hxxqzl@jsnu.edu.cn。
  • 作者简介:秦文斌(1992-),男,贵州人,本科,电话:18352268205,E-mail:841364285@qq.com。
  • 基金资助:
    国家自然科学基金资助项目(21075138)

Study on quantitative structure-retention relationship of volatile components in Trollius chinensis Bunge

QIN Wen-bin1, LENG Jian1, QIN Zheng-long1, FENG Chang-jun2   

  1. 1.School of Chemistry & Chemical Engineering,Jiangsu Normal University,Xuzhou,Jiangsu 221116,China;
    2.School of Chemistry & Chemical Engineering,Xuzhou Institute of Technology,Xuzhou,Jiangsu 221008,China
  • Received:2014-07-29 Published:2019-04-08

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摘要： 为了研究金莲花挥发性组分的色谱保留性质,基于分子价连接性指数(mXtV)和原子类型电性拓扑状态指数(Ek),构建金莲花挥发性组分分子结构与色谱保留时间的定量构效关系模型,其多元线性回归方程的相关系数为0.987,并用Jackknife法对模型的稳健性进行检验,其相关系数均在0.985～0.989之间,具有高度的稳健性和良好的预测能力,有效地揭示了影响金莲花挥发性组分色谱保留时间的本质因素。

关键词: 挥发性组分, 金莲花, 保留时间, 分子价连接性指数, 原子类型电性拓扑状态指数, 定量结构-色谱保留关系

Abstract: In order to study chromatographic retention time of volatile components in Trollius chinensis Bunge,molecular valence connectivity index (mXtV) and atom-type electro-topological state index (Ek),were used to characterize the structures of 38 volatile compounds from Trollius chinensis Bunge.The quantitative structure-retention relationship model using mXtV and Ek was developed to predict chromatographic retention time of volatile components in Trollius chinensis Bunge.The correlation coefficient (R) of the model is 0.987.The robustness of the regression model was validated by Jackknife method,and the results showed that the R lies between 0.985 and 0.989.The present study demonstrates that the model is highly reliable and has favorable predictive capacity,and can effectively elucidate the essential factor that affecting the chromatographic retention time of volatile compounds in Trollius chinensis Bunge.

Key words: volatile component, Trollius chinensis Bunge, retention time, molecular valence connectivity index, atom-type electro-topological state index, quantitative structure-retention relationship

中图分类号: 

  • TQ654