高等学校化学学报

高等学校化学学报 ›› 1994, Vol. 15 ›› Issue (12): 1775.

• 研究简报 • 上一篇    下一篇

神经网络用于色谱研究(Ⅰ)─GC保留值估算

李志良1,2, 八重樫治2, 梁本熹1, 石乐明3   

  1. 1. 湖南大学化学化工系, 长沙, 410082;
    2. 日本国立丰桥技术科学大学;
    3. 中国科学院化工冶金研究所
  • 收稿日期:1994-01-31 修回日期:1994-07-05 出版日期:1994-12-24 发布日期:1994-12-24
  • 通讯作者: 李志良,男,32岁,博士,客座教授.
  • 作者简介:李志良,男,32岁,博士,客座教授.
  • 基金资助:

    日本政府文部省基金;国家自然科学基金;中国科学院开放实验室基金

Neural Networks Used in Chromatography (Ⅰ)─prediction of GC Retention Parameters

LI Zhi-Liang1,2, O. Yaegashi2, LIANG Ben-Xi1, SHI Le-Ming3   

  1. 1. Hunan University, Changsha, 410082;
    2. Toyohashi University of Technology, Japan;
    3. Institute of Chemical Metallurgy, Academia Sinica
  • Received:1994-01-31 Revised:1994-07-05 Online:1994-12-24 Published:1994-12-24

PDF (PC)

关键词: 神经网络, 修饰反向传播算法, 气相色谱保留值

Abstract: Neural networks algorithm was applied to chromatography. The relationship between GCretention parameters and induction effect I, hydrophobic index lgP, molar refractivity MRand molecular connection 1χ was studied by using the modified backpropagation (MBP) neural networks. The GCretention indices of alphatic amines, alcohols, acids and esters were estimated and predicted with relative error less than10%. The neural network method behaved as a good modelling technique for predicting GCretention parameters and might therefore be regarded as a powerful chemometric method.

Key words: Neural networks, Modified propagation algorithm, GC retention parameters

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