The supplementary data file contains detailed patient's characteristics including the number of MC detected for each sample, statistical significance calculations, classification and validation results, wide angle X-ray scattering (WAXS) diffractograms, WAXS and small angle X-ray scattering (SAXS) images, mean Raman spectra of different diagnostic categories, box-plot reporting phosphate peak position shift among diagnostic categories, loading of the first principal components emerging from PCA and correlation between Raman variables and a) age, b) BIRADS classification and c) MC size.