You need a data bank of formulas and spectra. These data bank are limited in volume. They have been used a long time ago to define chemical rules such as induction, aromaticity, charge transfert to explain the colour of artifical dyes. They have been used a second time to settle the parameters of the successive generation of quantum computations programs. This is still an active frontier. Thus noting to expect from molecules. If you find a wide data base of natural pigments together with their compostion, you might find applications.

Dear Robert Bernard Pansu

I sincerely thank you for your insightful response. Your perspective on the limitations of current spectral databases is very enlightening, and your suggestion to consider natural pigment datasets opens an interesting direction. I would be very glad to learn more about your views on how such resources could be best exploited for molecular design.

Best regards,

Bensafi Toufik