High Field NMR: Interactive Data Analysis and Modeling

本课题旨在纠正教学实验室中核磁共振教学的不足。一台专用于本科生实验室教学的200兆赫核磁共振光谱仪正通过以太网连接到现有的硅图形服务器，这是为本科生教学而维护的计算机网络之一。有机实验室导论、有机荣誉实验室、物理化学实验室、高级仪器方法实验室和本科生研究课程的学生都有使用该仪器的实践经验。光谱数据可以从光谱仪传输到服务器，学生可以从位于教学计算机实验室的计算机终端上分析这些数据。通过这个程序，学生们只需要花一定的时间操作仪器来收集数据，但却可以花尽可能多的时间从计算机终端分析数据，而不占用仪器。因此，这个重要的分析仪器为更多的学生服务，而不是学生在分析他们已经收集的数据时也占用光谱仪。该项目还在服务器上提供了几个分子建模和光谱模拟程序，以便学生可以通过核磁共振线形分析计算交换率，并根据其与NOE和j耦合数据的一致性评估能量最小化模型。

This project is designed to correct the deficiency of nuclear magnetic resonance (NMR) instruction in the teaching laboratories. A 200-MHz NMR spectrometer, dedicated to undergraduate laboratory instruction, is being connected by ethernet to an existing silicon graphics server, one of a network of computers maintained for undergraduate instruction. Students in Introductory Organic Laboratory, Organic Honors Laboratory, Physical Chemistry Laboratory, Advanced Instrumental Methods Laboratory, and Undergraduate Research have hands-on experience with this instrumentation. Spectral data can be transferred from the spectrometer to the server, and students can analyze these data from computer terminals located in one of the instructional computer laboratories. By this procedure, students spend only that amount of time operating the instrument necessary to collect data and yet are able to spend as much time as necessary analyzing the data from computer terminals without occupying the instrument. This important analytical instrument thus serves a much larger body of students than it would if students also occupied the spectrometer while analyzing the data that they have already collected. This project also makes available on the server several molecular modeling and spectral simulation programs so students can calculate exchange rates from NMR lineshape analyses and evaluate energy-minimized models in terms of their consistence with NOE and J-coupling data.