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 ------------------------------------------------------- This SF.net email is sponsored by: Splunk Inc. Do you grep through log files for problems? Stop! Download the new AJAX search engine that makes searching your log files as easy as surfing the web. DOWNLOAD SPLUNK! http://ads.osdn.com/?ad_idv37&alloc_id865&op=click _______________________________________________ Jmol-developers mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-developers
