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

该奖项为一个开发新型软件包“虚拟核磁共振光谱仪”的项目提供支持，该软件包用于对核磁共振（NMR）实验结果进行准确高效的计算机计算。随着核磁共振实验变得越来越复杂，用分析方法预测得到的光谱变得越来越困难。这些困难对于典型的生物大分子的高复杂性自旋系统尤其严重。虚拟光谱仪将能够模拟所有当代实验核磁共振方法，包括多通道、涉及形状射频脉冲和脉冲场梯度的多维实验。该软件将为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提供一个强大的工具。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的有效工具，并在脉冲序列设计和数据处理方面培训学生和新手用户。与现有的软件相比，使用虚拟光谱仪不需要计算机编程技能。这将允许具有不同背景的各种用户使用此程序进行学习目的和/或改进使用NMR的实验设计。

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.