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

University Of Maryland, College Park, College Park MD

Investigators

Abstract

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.