天然产物研究与开发 ›› 2021, Vol. 33 ›› Issue (2): 236-245.doi: 10.16333/j.1001-6880.2021.2.008

• 研究简报 • 上一篇    下一篇

灯盏花挥发性组分结构与保留时间关系研究

李建凤1,2，廖立敏1,2*   

  1. 1内江师范学院化学化工学院；2“果类废弃物资源化”四川省高等学校重点实验室，内江 641100

  • 出版日期:2021-02-28 发布日期:2021-03-03
  • 基金资助:
    四川省教育厅科研项目（18ZB0323）；内江师范学院校级重点项目（18ZA04）

Study on the relationship between structure and retention time of volatile component from Erigeron breviscapus

LI Jian-feng1,2,LIAO Li-min1,2*   

  1. 1College of Chemistry and Chemical Engineering,Neijiang Normal University;2Key Laboratory of Fruit Waste Treatment and Resource Recycling of Sichuan Provincial College,Neijiang 641100,China

  • Online:2021-02-28 Published:2021-03-03

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摘要： 通过对有机化合物非氢原子进行分类、参数化染色、建立非氢原子之间的关系得到新的结构描述符。对灯盏花的64 种挥发性有机化合物结构进行了参数化表征，运用多元线性回归（MLR）和偏最小二乘回归（PLS）方法构建了化合物结构与色谱保留时间的关系模型。通过“留一法”交互检验对模型的稳定性进行了评价，利用外部样本集对模型的预测能力进行了检验。两模型的相关系数（R2）、交互检验的相关系数（R2CV）、外部预测的相关系数（R2test）值均较为理想，表明所建模型具有良好的拟合能力、稳定性和外部预测能力。分析了影响化合物色谱保留时间的结构因素，结果表明化合物的伯、仲碳原子越多，该化合物可能具有较大的色谱保留时间（tR）值。本文对于天然产物中的挥发性有机化合物结构与性质关系研究具有一定的参考价值。


关键词: 灯盏花, 挥发性化合物, 结构描述符, 结构表征, 模拟预测

Abstract:

By classifying non-hydrogen atoms of organic compounds,parametric dyeing,and establishing the relationship between them,new structure descriptors were constructed.The structure of 64 volatile organic compounds of Erigeron breviscapus was parametrically characterized.The multiple linear regression (MLR) and partial least squares regression (PLS) methods were used to build two models of the relationship between compound structure and chromatographic retention time.The stability of the models was evaluated by the "leave-one-out" cross tests,and the predictive ability of the models was tested by an external sample set.The correlation coefficients (R2),cross-test correlation coefficients (R2CV),and external prediction correlation coefficients (R2test) of the two models are excellent,which indicates the good fitting ability,stability,and external prediction ability of the models.The structural factors affecting the chromatographic retention time of the compounds were analyzed.The results show that the more first and second type of non-hydrogen atoms in a compound,the compound may has a larger chromatographic retention time (tR) value.This paper has certain reference value for the study on the relationship between the structure and properties of volatile organic compounds.

Key words: Erigeron breviscapus, volatile organic compound, structure descriptor, structure characterization, simulation prediction

中图分类号:  R629

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