VNMR Simulator

Apr 13, 2016 Rinus van Herpen
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Introduction

The VNMR simulator (referred to as VNMRsim in the following) is a program written by Dirk van der Linden in collaboration with Marco Tessari to simulate a virtual, high resolution NMR spectrometer. This work was started to give 1st year molecular life science students the possibility to direct experience the practical aspects of NMR spectroscopy.

A VNMRsim user can simulate the acquisition of an NMR spectrum of a generic liquid sample, using a graphic interface and experimental parameters that are identical to the ones controlling data acquisition on a real NMR spectrometer (more precisely, a Varian Unity Inova spectrometer). Particularly, the simulated signal is sensitive to the “missetting” of several experimental parameters ( e.g. pulse width, recovery delay, acquisition time, receiver gain, etc.). This makes VNMRsim a valuable tool for training NMR users (undergraduate as well as PhD students) to data acquisition and processing.

Development of new functionalities

A new VNMRsim graphic interface that matches the VNMR-J interface recently installed on the NMR spectrometer of the Physical Chemistry Department is at present being developed. The current implementation of VNMRsim is limited to 1D pulse-acquire 1H NMR spectra. Several important spectral manipulations such as phase correction, baseline correction, signal integration have not yet been implemented. These functionalities will be included in the new VNMRsim interface.

Future developments should also allow the simulation of more complex NMR experiments (e.g. 1D NOE, T1 and T2 experiments, selective decoupling) on protons as well as on heteronuclei (19F, 13C, 31P, 15N ,.). In addition, the effects of magnetic field inhomogeneities and the possibility of shimming the sample should be included. This would more or less cover all experimental aspects that are relevant for 1st year students. The simulation of multidimensional experiments or more exotic relaxation effects is considered as part of a long term development of the VNMRsim software.

This project was sponsored by