Friday, 14 December 2007

Introducing 2D Resolution Booster ™ (RB)

In recent entries I presented Resolution Booster as a simple but robust method to obtain highly resolved NMR spectra and showed some of its properties. Today I want to show the preliminary results we are getting by applying an extension of this method to 2D NMR spectra.
In order to illustrate the performance of the algorithm I have simulated a 2D spectrum of an A2B3 spin system with the following parameters:

  • Spectrometer Frequency = 500 MHz
  • Shift A = 4 ppm (2000 Hz)
  • Shift B = 8 ppm (4000 Hz)
  • JAB = 30 Hz
  • Line Width = 30 Hz
  • Data points = 2048 x 2048

As the coupling constant is very close to the line width (they are actually exactly the same, 30 Hz), the multiplets are not resolved (2D spectrum at the left). After applying 2D RB, the spectrum achieved has a higher resolution along both dimensions, where all multiplets are now clearly well resolved.

We are still working on this method but the results we are currently getting are certainly very promising and we are confident that it will soon become a very valuable tool for automated 2D NMR processing. It is not available in the current version of Mnova but it will be included in the new release scheduled for the end of January 2008. Together with my friend Stan Sykora, we will be presenting a poster on RB in ENC 2008 at Asilomar. Should you be attending ENC, please stop by to see us. We will be delighted to discuss this (or any other) topic with you.

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