XSpectra is a graphical tool originally designed for
the estimation of protein secondary structure from Raman and
FTIR spectra using a least squares fit of the unknown
with the spectra of proteins with known secondary structure,
and for the control of Spex spectrometers.
Since then it has become a general tool for manipulating
vibrational spectra, subtracting background, calculating
difference spectra, smoothing, finding peaks, taking second
and fourth derivatives, and at one point could compute
a fourier transform. A few bugs have crept in as changes
have been added and subtracted, but for the most part it
works as is.
Get the source code here.
The Gnu Public License II applies.