Re: suggestions for PC-based NMR software

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• In reply to: Charles Wandler: "suggestions for PC-based NMR software"

There is a whole suite of PC-based software at www.acdlabs.com under the
Products button. THis includes NMR processing, spectral databasing, NMR
prediction for H1, C13, F19, P31 and databases of assigned structures for
each nucleus (H1 82,000; C13 67,000; F19 11,500; P31 18,500 structures), =
2D
processing, 2D prediction, 2D databasing. A recent review of the NMR
processing package by SCott Van Bramer is about to be posted at the ACD
website and is posted below:

Scott Van Bramer
Department of Chemistry
Widener University
Chester, PA 19013
svanbram@science.widener.edu

ACD/NMR Processor module is a very easy to use full featured NMR data
processing
program that also works with ChemSketch, ACD=92s structure drawing progra=
m
(free from www.acdlabs.com/download).
The structure drawing features of ChemSketch make it easy to show peak
assignments, and one version of the program even uses ACD=92s shift
prediction program to try and assign the peaks for you. =20

The NMR data processing program is easy to use and full featured. It
supports a wide range of spectrometer data file types. The processing is
all very intuitive and easy to use, minutes after installing the program =
I
had a fully processed, integrated, and annotated spectrum printed out. T=
he
dialog boxes are all clean and well designed with informative and clearly
written help menus. The phasing, peak picking, integration, and spectral
reference routines were all easy to use. The printed output is very
professional looking and it is easy to copy and paste to other windows
applications. I would highly recommend anyone looking for an offline dat=
a
processing package to take a close look at this program. The ease of use
will appeal to novice users and the depth of processing features will
satisfy expert users. =20

The feature that really makes this program stand out is the incorporation
of a structure drawing program with the data processing package. After
processing the spectrum, you can switch to the drawing package with a cli=
ck
of a button. After drawing the structure in ACD=92s easy to use chemsket=
ch
program, you click on another button to return to the spectrum with the
chemical structure. Then with a couple of mouse clicks, you can assign t=
he
atoms of the structure to the spectrum. I was able to do all this within
10 minutes of installing the program and without reading any manuals. An
example of the report that this produces is given below. I am looking
forward to using these clear and concise reports to teach NMR
interpretation and I am also looking forward to students using this progr=
am
to organize the unknowns in their lab reports. Hopefully, this will help
them better organize their interpretation arguments.

Another very nice feature is that ACD is FREELY distributing a spectral v=
iewer
that will read the files produced in ACD/NMR processor. Although this pr=
ogram
does not process data, it can be used to view spectra. The advantage ove=
r
other spectral viewers is that this allows users access to the spectra an=
d
to the associated structure. Holding the mouse over a peak will highligh=
t
the associated part of the chemical structure. The FREEWARE version also
reads processed spectra in several other formats and then allows users to
draw the structure to include with the spectrum. The freeware version do=
es
not, however, allow peaks to be associated with the structure.

Overall, this is a very easy to use package that I can readily recommend.

At 03:08 PM 7/21/99 -0700, Charles Wandler wrote:
>
>Here at Western it has now become time to get rid of the
>Windows 3.1 systems and upgrade to at least Windows 98.
>
>We have been using the Bruker WINNMR suite here and while I do
>like the programs, I am looking for opinions about other
>PC-based software.
>
>Any comments as to pros-and-cons of the software you are
>using would be helpful in our future purchase.
>
>thanks
>
>Charles F. Wandler office phone: (360) 650-2831
>Department of Chemistry, MS9150 office fax: (360) 650-2826
>Western Washington University pager: (360) 758-6157
>Bellingham, WA 98225-9150 email: wandler@chem.wwu.edu
>
>
>
>
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--=====================_932734512==_--

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