This is exactly how you identify chemical compounds using X-Ray Crystallography. You shine x-rays of different frequencies onto a compound, measure the magnitud

This is exactly how you identify chemical compounds using X-Ray Crystallography. You shine x-rays of different frequencies onto a compound, measure the magnitude of the reflections, noting down the 3 highest peaks. Then, you look up those peaks in a book, which has compounds ordered by the wavelength of the highest peak. It takes minutes to do it by hand, I'm not surprised computers can do it better.