there is also http://jchemapplet.sourceforge.net/ which has some nice examples.
It's not our project.
Cheers,
Chris
Miguel wrote:
Christof wrote:
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)
OK. Very good.
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.
Several people on the jmol-users mailing list have asked about plotting
jcamp data and having it drive Jmol scripts.
Shravan and Richard from Ohio State University, USA are adapting a jcamp
applet so that it can send scripts to Jmol. I understand that the basis
for the applet came from Henry Rzepa. They plan to contribute it to Jmol.
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.
OK
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 did not know that.
I have not yet seen the jcamp applet code, so I do not know if it is using
your parser.
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).
Very good.
Miguel
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Head of the Research Group for Molecular Informatics
Cologne University BioInformatics Center (http://almost.cubic.uni-koeln.de)
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