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Vibrational spectral fingerprinting for chemical recognition of biominerals
Author(s) -
Calzolari Arrigo,
Pavan Barbara,
Curtarolo Stefano,
Buongiorno Nardelli Marco,
Fornari Marco
Publication year - 2020
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.202000016
Subject(s) - fluorapatite , apatite , raman spectroscopy , chemical imaging , characterization (materials science) , chemistry , raman scattering , chemical physics , materials science , analytical chemistry (journal) , mineralogy , nanotechnology , organic chemistry , geology , hyperspectral imaging , optics , physics , remote sensing
Pathologies associated with calcified tissue, such as osteoporosis, demand in vivo and/or in situ spectroscopic analysis to assess the role of chemical substitutions in the inorganic component. High energy X‐ray or NMR spectroscopies are impractical or damaging in biomedical conditions. Low energy spectroscopies, such as IR and Raman techniques, are often the best alternative. In apatite biominerals, the vibrational signatures of the phosphate group are generally used as fingerprint of the materials although they provide only limited information. Here, we have used first principles calculations to unravel the complexity of the complete vibrational spectra of apatites. We determined the spectroscopic features of all the phonon modes of fluoroapatite, hydroxy‐apatite, and carbonated fluoroapatite beyond the analysis of the phosphate groups, focusing on the effect of local corrections induced by the crystalline environment and the specific mineral composition. This provides a clear and unique reference to discriminate structural and chemical variations in biominerals, opening the way to a widespread application of non‐invasive spectroscopies for in vivo diagnostics, and biomedical analysis.