High Field NMR: Interactive Data Analysis and Modeling

高场核磁共振：交互式数据分析和建模

• 批准号: 9650629
• 负责人: Dale Whalen
• 金额: $ 6.65万
• 依托单位: University of Maryland Baltimore County
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1996
• 资助国家: 美国
• 起止时间: 1996-07-15 至 1998-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9650629&HistoricalAwards=false
• 关键词: Field; NMR; Interactive; Data; Analysis

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.

本项目旨在弥补教学实验室核磁共振（NMR）教学的不足。一个200 MHz的NMR光谱仪，专用于本科实验室教学，正在通过以太网连接到现有的硅图形服务器，一个网络的计算机维护本科教学。学生在有机实验室介绍，有机荣誉实验室，物理化学实验室，先进的仪器方法实验室，和本科生研究有这种仪器的实践经验。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之一的计算机终端分析这些数据。通过这个过程，学生只花了收集数据所需的时间来操作仪器，但能够花尽可能多的时间来分析来自计算机终端的数据，而不占用仪器。因此，这个重要的分析仪器可以为更多的学生提供服务，而不是让学生在分析他们已经收集的数据时占用光谱仪。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，以便学生可以从NMR线形分析中计算交换率，并根据NOE和J耦合数据的一致性评估能量最小化模型。