>Using either Raman or NIR spectroscopy, I'm interested in trying to
>calculate the energies (or magnitudes) associated with the absorption
>bands for glucose and other molecules. We'd like to be able to predict
>these energies in order to determine which molecules might contribute to
>the spectra of glucose. Does anyone know of work being done in this
>area? Or possibly some equation to calculate these energies? Any help
>would be greatly appreciated!
>rwhiton at ucsd.edu
Would you mind describing what is your intend to find out the energies from NIR
or Raman specrtra in more detail; qualitatively or quantitatively?
If you are interesting to find out which wavelengths or wavenumbers in these
regions thatcorresponding to the glucose content, you might consider to the
"wavelength selection" or "feature selection" in the chemometric field. In
most cases, they are using optimization methods (Simplex, Genetic algorithm
etc.) to find out the interesting regions for optimalizing the glucose
detection. Of course, you need to prepare different level of glucose
concentrations (e.g. 10% to 50%) for NIR measuremnets.
Maybe you have other concern for this approach and we can discuss it in more
In addition, I am a chemist and could be wrong in using different teminology in
the Engineer's point-of-view....
Gary S. Lo