Re: 2D WINNMR

Alan Tracey (tracey@sfu.ca)
Tue, 5 May 1998 09:03:05 -0800 (PST)

In our effort to try and make student use of off-line processing of NMR
spectra a fully routine operation I have recently upgraded our Bruker PC
software to the latest release of their 2D winnmr package.

The older version certainly was not a very robust package and it was hoped
that the new version would function better. However, I have found numerous
problems with the software provided to us. One of the major problems I
have encountered are that 2D processing may or may not work properly. For
instance a recent ROESY spectrum processed perfectly well on the
spectrometer but gave garbage after transferring to the data to the PC.
Actually, it transformed correctly once, then gave garbage after subsequent
reprocessing (it looked very much like one of the processing flags was
being read incorrectly so as to give an extraneous square of diagonals
around the main diagonal). Reaccessing the original data did not again
give usuable spectra although the original data was not corrupted as judged
by processing on the console. This problem has occurred several times but
not for all spectra. A second problem observed was for a C - H inverse
correlation experiment where a few extraneous signals were obtained after
processing on the PC. The signals occurred at the position of a carbon
resonance but were offset in the proton dimension. The effect was seen
only for a stronger signal but the extraneous signals were of
significant intensity. They did not occur when transforming the spectrum
on the spectrometer console.

I also have encountered a number of more minor problems with this software.

If anyone has any suggestions, I would appreciate them. I am using Windows
NT with plenty of disk space and 32 Mbytes of memory.

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Alan S. Tracey
Department of Chemistry and Institute of
Molecular Biology and Biochemistry
Simon Fraser University
8888 University Drive
Burnaby, B.C., V5A 1S6
Canada
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Tel (604) 291 4464 FAX (604) 291 3765
e_mail tracey@sfu.ca