> Hi all, > I have only recently joined the Jmol lists so have missed out on > some of the discussion re Jmol and JCAMP-DX.
Welcome to the list ... and to the Jmol community! > For 8 years we licensed our C++ code to MDL that could display the various > JCAMP-DX protocols for IR/NMR/MS as well as UV/Vis and Chromatograms > stored in this style. > > With the conclusion of this arrangement we have negotiated that the > copyright to Java code we originally developed about 4 years ago would > be returned to us. I expect the paperwork to be completed in the next 2 > weeks and I will then be in a position to release both a fully functional > Applet and Application for the display of JCAMP-DX files. That would be great. > Unlike the Chime version, this code allows superposition of multiple > spectra > and will allow for Trans <-> Abs for IR as well as a simple Integration of > H NMR data. > > The negotiations have been in progress for over 6 months > and until I see the final signed termination agreement > I am limited as to what I can do. I understand :-) > We have been busy in the meantime though developing demos that show links > between JSpecView and Jmol or Chime or Marvin. > > Bob Hanson was visiting us in January and has seen a number of these demos > and while here we worked on some nice displays featuring MS > interpretation. OK > Make sure you check out the ConfChem and BCCE symposia he is organising > with Bob Belford for more details !! > > The JCAMP-DX code at sourceforge was developed by LabControl/Creon now > Waters > and is OPEN SOURCE but would need more development since I believe > it is only read routines without any display. > I suspect that the code from Guillaume Cottenceau via Henry Rzepa > will only read 1 flavour of JCAMP-DX files (and not the various > compression > types like SQZ and DIFDUP). Yes, Shravan has pointed out that it only supports 1 file type. > This will work OK for manually generated > files and some exports from instruments but may not work for some > spectroscopic data. OK > I will drop a line to the list when I have more details about JSpecView > for you. Excellent! 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://sel.as-us.falkag.net/sel?cmd=lnk&kid3432&bid#0486&dat1642 _______________________________________________ Jmol-developers mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-developers
