Miguel wrote:
I have received a question regarding a very old applet called DXYPlot that
could be used (somehow) to display NMR data.
I know that jcamp data shows some type of spectrum, but I thought that it
was IR, not NMR.
Q: What does jcamp show, IR or NMR?
JCAMP is a "standard" format, developed by the International Union of Pure and
Applied Chemistry (IUPAC) for all kinds of spectroscopic data (IR, NMR, MS) and
also chemical structures. (http://www.jcamp.org/protocols.html)
Q: Is there a need for an applet that shows the other kind of spectral data?
Absolutely, but there are also a number of ongoing developments, where people
can take part in.
Q: If so, can NMR and IR data be displayed using the same applet, or do we
need two different applets?
One should do. The principles are the same. IR is shown in absorption mode, so
to say, the signaly point down, but that just a minor display issue.
Please note that my group now administers the jcamp-dx project at sourceforge
(http://www.sf.net/projects/jcamp-dx), which holds a reference Java parser for
JCAMP. We would very much appreciate collaborations for writing spectral display
apps.
I should also mention that my group's NMR database (http://www.nmrshiftdb.org)
has some applets for displaying NMR spectra and that my PhD student Tobias
Helmus develops a spectral display module based on JFreeChart
(https://sourceforge.net/projects/spok/), which will also be part of Bioclipse
(http://www.bioclipse.net).
Cheers,
Chris
--
Priv. Doz. Dr. Christoph Steinbeck ([EMAIL PROTECTED])
Head of the Research Group for Molecular Informatics
Cologne University BioInformatics Center (http://almost.cubic.uni-koeln.de)
Zülpicher Str. 47, 50674 Cologne
Tel: +49(0)221-470-7426 Fax: +49 (0) 221-470-7786
What is man but that lofty spirit - that sense of enterprise.
... Kirk, "I, Mudd," stardate 4513.3..
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