The Virtual NMR Spectrometer

A Computer Program for Efficient Simulation of NMR Experiments Involving Pulsed Field Gradients

Peter Nicholas, David Fushman, Vladislav Ruchinsky, David Cowburn

Research output: Contribution to journalArticle

29 Citations (Scopus)

Abstract

This paper presents a software program, the Virtual NMR Spectrometer, for computer simulation of multichannel, multidimensional NMR experiments on user-defined spin systems. The program is capable of reproducing most features of the modern NMR experiment, including homo- and heteronuclear pulse sequences, phase cycling, pulsed field gradients, and shaped pulses. Two different approaches are implemented to simulate the effect of pulsed field gradients on coherence selection, an explicit calculation of all coherence transfer pathways, and an effective approximate method using integration over multiple positions in the sample. The applications of the Virtual NMR Spectrometer are illustrated using homonuclear COSY and DQF COSY experiments with gradient selection, heteronuclear HSQC, and TROSY. The program uses an intuitive graphical user interface, which resembles the appearance and operation of a real spectrometer. A translator is used to allow the user to design pulse sequences with the same programming language used in the actual experiment on a real spectrometer. The Virtual NMR Spectrometer is designed as a useful tool for developing new NMR experiments and for tuning and adjusting the experimental setup for existing ones prior to running costly NMR experiments, in order to reduce the setup tune on a real spectrometer. It will also be a useful aid for learning the general principles of magnetic resonance and contemporary innovations in NMR pulse sequence design,

Original languageEnglish (US)
Pages (from-to)262-275
Number of pages14
JournalJournal of Magnetic Resonance
Volume145
Issue number2
DOIs
StatePublished - Aug 2000
Externally publishedYes

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Programming Languages
Computer Simulation
Spectrometers
Computer program listings
Magnetic Resonance Spectroscopy
Software
Nuclear magnetic resonance
Learning
spectrometers
computer programs
gradients
nuclear magnetic resonance
simulation
Experiments
pulses
translators
programming languages
graphical user interface
Magnetic resonance
Graphical user interfaces

Keywords

  • Computer simulation
  • NMR
  • Pulsed field gradients
  • Virtual NMR spectrometer

ASJC Scopus subject areas

  • Molecular Biology
  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Radiology Nuclear Medicine and imaging
  • Condensed Matter Physics

Cite this

The Virtual NMR Spectrometer : A Computer Program for Efficient Simulation of NMR Experiments Involving Pulsed Field Gradients. / Nicholas, Peter; Fushman, David; Ruchinsky, Vladislav; Cowburn, David.

In: Journal of Magnetic Resonance, Vol. 145, No. 2, 08.2000, p. 262-275.

Research output: Contribution to journalArticle

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