Hi all,
On Tuesday, March 7, I posted the follwoing message:
> we are looking for a 1D-deconvolution program
>able to do a little bit more than BRUKER's mdcon,
>such as interactive mode, graphical peak editing,
>peakfitting in presence of line-overlap, multi-
>term baseline correction, fast deconvolution,
>total-line-shape fitting, do-it-yourself data
>base for compounds and signals (1H, 31P, 13C),
>you name it...
We have now ordered a working group license for PERCH
(http://www.uku.fi/perch.html, and see below), a powerful
program which seems to possess all the features we need
right now.
In the following are some the responses I received.
Thanks to all who commented.
------------------------------------------------
>Have a look to my program, it can do some of these...
>(running on Windows-PC based systems)
>DM web pages : http://crmht.cnrs-orleans.fr/Pole2/ThemeDM/structure_locale.html
>and follow the dmfit link.
-------------------------------------------------
>Bruker used to supply a better program than mdcon in the early stages
>of uxnmr development. It was 'xedplot' or 'xpect'. Oddly it is still
>supplied on the software CD though not loaded...or at least it was
>supplied a few years ago. I cannot recall the loading procedure or
>location but it was certainly on our xwinnmr1.3 CD....contact the
>Bruker software people. xedplot does not have all the features
>you need but several and it is what we prefer to mdcon here.
>----------------------------------------------------
>If you have an Avance spectrometer, you should be able to find a program
>called Xedplot on the software distribution CD. It is hidden under the
>directory tree "unix" or "other", if I remember correctly. This program
>is not advertized by Bruker at all (at least on your side of the ocean),
>but I have found the deconvolution module included in this package
>extremely helpful. It was primarily meant for solids, so it includes
>such things as quadrupolar line shape fitting and CSA determination, but
>it also has a very powerful gaussian/lorentzian line-fitting routine
>(interactive and with graphical line editing features). It has no
>baseline correction capability, but I can imagine that you can create a
>data base, as you can store the fits that you create.
>This program might not do all the things you'd like, but it has the
>advantage of being readily at your disposal (if you have the xwinnmr
>CD). No documentation is given with it, but I could probably get you a
>copy of a manual and lecture notes, which could help you get started.
-------------------------------------------------
My question to BRUKER Germany about XEDPLOT
was answered something like this (shortened, and my
own translation from German):
Yes, XEDPLOT still exists. Its usage is discouraged,
however, since there is no support
And yes, this deconvolution package in xedplot has some
features not implemented into mdcon.
-------------------------------------------------
PERCH
This is the program we opted for after having
run the trial version: I did remeber PERCH from
a visit to Finland a couple of years ago, and the
following response came after my inquiry to their
website:
>regarding a flexible, powerful and fast deconvolution you should
>consider the program TLS, which is included in our PERCH NMR
>Software. The program features iterative total-line-shape fitting
>including a multi-term baseline, graphical peak editing, constraint
>features for frequencies, intensities, line-widths, peak areas and
>multiplet structures. New features are complex and structure
>constraints and a Monte Carlo analysis. Review Laatikainen et. al.
>Magn. Reson. in Med., 36, 359-365 (1996) for an example of a
>deconvolution with extensive overlapping multiplets.
>
>You can download an evaluation version from:
>http://www.uku.fi/perch.html
------------------------------------------------------------
That's it!
Siggi
+-----------------------------------
| Siegfried M. Schoberth, Ph.D.
| Institute of Biotechnology 1
| Research Center Juelich (FZJ)
| 52425 Juelich
| GERMANY
| Voice: +49-2461-61-5568
| Fax: +49-2461-61-3870
| Email: s.schoberth@fz-juelich.de
+-----------------------------------
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