波谱学杂志 ›› 1985, Vol. 2 ›› Issue (3): 211-225.

• 研究论文 • 上一篇    下一篇

高分辨核磁共振谱计算机解析方法

李谒冰, 许小平   

  1. 浙江大学
  • 收稿日期:1985-03-05 出版日期:1985-09-05 发布日期:2018-01-23

THE COMPUTOR ANALYSIS METHOD FOR HIGH-RESOLUTION NMR SPECTRA

Li Yebing, Xu Xiaoping   

  1. Zhe Jiang University
  • Received:1985-03-05 Online:1985-09-05 Published:2018-01-23

摘要: 本文应用哈密顿矩阵范数逼近方法,利用计算机计算了三自旋、四自旋系统高分辨核磁共振谱的化学位移和偶合常数。与一般迭代程序相比,简化了计算过程,提高了计算精度,并保证了解的唯一性。选择实验能级值作为哈密顿矩阵零级近似,避免了选取初始δ,J值的麻烦。本方法在图谱定量分析中取得了较好效果。

Abstract: The chemical shifts and the spin-spin coupling constants of high-resolution NMR spectra of some three-, four-spin cases are caculated by using the trial-and-error method of the Euclidean Norm of Hamiltonian matrix. In this method., the experimental energy levels are used as the zero-order approximation of the Hamiltonian matrix so that the trouble of selecting primary chemical shifts and spin-spin coupling constants is avoided and only one resolution can be obtained