Viewing and re-using Computational, Spectroscopic and crystallographic FAIR Data

Spectroscopic and NMR data
Filename suffix Contents Programs that can view this filea Operations
zip Raw FID data from an NMR Spectrometer
Processed IR data
Some forms of process mass spectroscopic data		 Licensed MestreNova, Topspin FT and spectrum display
mnpub Raw FID data and processed spectrum with annotations unlicensed MestreNova FT and spectrum display
mnova Raw FID data and processed spectrum with annotations
Processed IR data
Some forms of processed mass spectroscopic data		 Licensed MestreNova FT and spectrum display
jcamp Processed spectrum data Jcamp viewer, including MestreNova Spectrum display
pdf Processed spectrum image Any Acrobat reader Spectrum display with annotations
cdx, cdxml Molecule connection table Chemdraw, ChemDoodle, etc. Molecule display with optional molecule name
Computational data deriving from Gaussian program calculations
Filename suffix Contents Programs that can view this file Operations
xml data defined by the CML XML schema Any text or XML editor or viewer
Chemdraw, ChemDoodle
Avogadro		 2D or 3D molecule view
gjf Gaussian input or job file Any text viewer
Microsoft Word
Gaussview
Avogadro		 Text view or 3D molecule view
log Gaussian output file Any text viewer
Microsoft Word
Gaussview
Avogadro
Chem3D		 Text view or 3D molecule view and computational results including energies, vibrational analysis, magnetic shieldings, IRC, etc.
fchk Gaussian formatted checkpoint file Any text viewer
Microsoft Word
Gaussview
Avogadro
Chem3D		 Text view or 3D molecule view and computational results including energies, vibrational analysis, magnetic shieldings, wavefunction and orbitals
wfn Gaussian wavefunction file Any text viewer
Microsoft Word
Gaussview
Avogadro
AIMALLL
MultiWFN
etc		 Text view or 3D molecule view and computational file for wavefunction analysis using AIMALL or MultiWFN
Crystallographic data
Filename suffix Contents Programs that can view this file Operations
CIF Crystallographic Information File Mercury
etc		 3D crystal structure display and manipulation

aThis is very incomplete list of programs that are likely to support these file types. For further programs, try an internet search engine.