Virtual NMR Spectrometer, a Computer Tool for Efficient Simulation of Modern NMR Experiments and for Learning NMR

虚拟核磁共振波谱仪，一种用于高效模拟现代核磁共振实验和学习核磁共振的计算机工具

• 批准号: 0138000
• 负责人: David Fushman
• 金额: $ 29.45万
• 依托单位: University of Maryland, College Park
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2002
• 资助国家: 美国
• 起止时间: 2002-04-01 至 2006-03-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0138000&HistoricalAwards=false
• 关键词: Virtual; NMR; Spectrometer; Computer; Tool

This award provides support for a project focused on the development of a novel software package, Virtual NMR Spectrometer, for accurate and efficient computer calculation of the outcome of nuclear magnetic resonance (NMR) experiments. As NMR experiments grow more elaborate it becomes increasingly difficult to predict the resulting spectra analytically. These difficulties are particularly great for spin systems of high complexity typical of biological macromolecules. The Virtual Spectrometer will be capable of simulating all contemporary experimental NMR approaches, including multichannel, multidimensional experiments involving shaped radio-frequency pulses and pulsed field gradients. The software will provide a powerful tool for designing new NMR approaches and for optimizing pulse sequences and experimental conditions prior to running NMR experiments. The Virtual NMR Spectrometer will also serve as an efficient tool for learning the general principles of magnetic resonance spectroscopy and for training students and novice users in pulse sequence design and data processing. In contrast to the existing software, use of the virtual spectrometer will not require computer programming skills. This will permit a variety of users with variedbackgrounds to use this program for learning purposes and/or for improvement in design of experiments using NMR.

该奖项为一个项目提供支持，该项目专注于开发一种新的软件包，虚拟核磁共振光谱仪，用于准确有效地计算核磁共振（NMR）实验的结果。随着NMR实验变得越来越复杂，通过分析预测所得光谱变得越来越困难。这些困难对于生物大分子典型的高复杂性自旋系统尤其大。 虚拟光谱仪将能够模拟所有当代实验NMR方法，包括涉及成形射频脉冲和脉冲场梯度的多通道、多维实验。该软件将提供一个强大的工具，设计新的核磁共振方法和优化脉冲序列和实验条件之前，运行核磁共振实验。虚拟核磁共振波谱仪还将作为学习磁共振波谱学一般原理和培训学生和新手用户脉冲序列设计和数据处理的有效工具。与现有的软件相比，虚拟光谱仪的使用将不需要计算机编程技能。这将允许各种各样的用户与variedbackground使用此程序的学习目的和/或改进设计的实验使用NMR。