Fitting dynamic NMR lineshapes
Fitting dynamic NMR lineshapes
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DOI：
10.1002/mrc.806
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发表时间：
2001-03-01
影响因子：
2
通讯作者：
Smith, RN
中科院分区：
文献类型：
--
作者：
Bain, AD;Rex, DM;Smith, RN
由于样品内的动态过程，核磁共振谱中的线形提供了一种测量这些过程速率的极好方法。随着过程加速，线条变宽、合并并最终锐化为平均峰值。用于模拟这些线形的数学技术早已存在，并且可以通过将计算的线形拟合到实验来提取速率。这通常是通过手动迭代和视觉比较来完成的。按照现代标准，主要的迭代程序 DNMR5 有点笨拙。最近对线形理论的重新表述，将频谱描述为过渡的总和，简化了迭代过程的设置。对这种方法进行了一般性描述，并以两个站点同等人口的情况进行了说明。版权所有 (C) 2001 John Wiley & Sons, Ltd.
The lineshapes in an NMR spectrum, due to dynamic processes within the sample, provide an excellent way of measuring the rates of these processes. As the process speeds up, lines broaden, coalesce and finally sharpen into an average peak. Mathematical techniques for simulating these lineshapes have long been available, and rates can be extracted by fitting the calculated lineshape to the experiment. This is often done by manual iteration and visual comparison. The principal iterative program, DNMR5, is somewhat clumsy by modem standards. A recent reformulation of the theory of the lineshapes, which describes the spectrum as a sum of transitions, simplifies setting up the iterative process. This approach is described in general, and illustrated with the two-site equally populated ease. Copyright (C) 2001 John Wiley & Sons, Ltd.