JCAMP-DX

This is the IUPAC standard format for the interchange of vibrational spectra. This format allows INS spectra to be loaded into an infrared or Raman spectrometer for direct comparison with optical data. The format is very flexible and is described in detail in

R. S. McDonald and P. R. Wilks Jr., "JCAMP-DX: A Standard Format for Exchange of Infrared Spectra in Computer Readable Form", Applied Spectroscopy 42 (1988) 151-162
See http://www.isas-dortmund.de/projects/jcamp/protocol.html for an online version of this paper.
and
J. G. Grasselli, "JCAMP-DX: A Standard Format for Exchange of Infrared Spectra in Computer Readable Form", Pure and Applied Chemistry 63 (1991) 1781-1792.

An example is shown below. Lines beginning with ## are comment lines. The first five lines define the origin of the spectrum, the next 12 give information as to how the data is organised, the data then follows and is terminated by ##END=

##TITLE= Copper formate ref:J.Chem.Soc.Faraday.Trans 93 (1997) 2569-2577 P.C.H.Mitchell, University of Reading
##JCAMP-DX= 4.24
##DATA TYPE= INELASTIC NEUTRON SCATTERING
##ORIGIN= TFXA, ISIS
##OWNER=
##NPOINTS= 996
##XUNITS= 1/CM
##YUNITS= S(Q,w)
##RESOLUTION=
##FIRSTX= 1.600000E+01
##LASTX= 3.996000E+03
##XFACTOR= 1.0
##YFACTOR= 2.027835E+06
##FIRSTY= 6.883899E-01
##MAXY= 5.185178E+00
##MINY= 4.931368E-01
##XYDATA= (X++(Y..Y))
16.000 001395941 001055813 001000000 001110662 001281299 001535087
40.000 001912739 002303294 002639247 003124483 003366158 003506463
64.000 003527803 003330772 003643439 003699664 003751660 003409445
88.000 004229072 004171009 003863634 003682591 003906787 003691139


3952.000 002525898 002524602 002524602 002524602 002524602 002388336
3976.000 002384646 002384646 002384646 002385318 002463903 002463903
##END=

The file format has been tested on a number of machines and is usually importable without difficulty. In some cases, the program will reject the data if it is not an infrared spectrum. In this case on line 3 (## DATA TYPE) "Inelastic Neutron Scattering" should be changed to "Infrared Spectrum" and on line 8 (##YUNITS) "S(Q,w)" should be changed to "Absorbance".
This file can be viewed interactively on line by using the CHIME plug-in. Once the plug-in is installed the spectra can be viewed by clicking on the download JCAMP-DX file button on the spectrum page. Right clicking on the spectrum window brings up an options menu including the save option. When saving remember to include the file extension .dx so that the file can be recognised easily by the computer.
More information about the plug-in and JCAMP-DX files can be found at http://wwwchem.uwimona.edu.jm:1104/software/jcampdx.html