Vibrational spectral fingerprinting for chemical recognition of biominerals.


Journal Article

Pathologies associated with calcified tissue, such as osteoporosis, demand{\it in vivo} and/or {\it in situ} spectroscopic analysis to assess the role of chemicalsubstitutions  in the inorganic component. High energy X-ray or NMR spectroscopies are impracticalor damaging in biomedical conditions. Low energy spectroscopies, such as IR and Raman techniques, are often the best alternative. In apatite biominerals, the vibrationalsignatures of the phosphate group are generally usedas 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 variationsin biominerals, opening the way to a widespread application of non-invasive spectroscopies for {\it in vivo} diagnostics, and biomedicalanalysis.

Full Text

Duke Authors

Cited Authors

  • Calzolari, A; Pavan, B; Curtarolo, S; Buongiorno Nardelli, M; Fornari, M

Published Date

  • February 28, 2020

Published In

PubMed ID

  • 32107826

Pubmed Central ID

  • 32107826

Electronic International Standard Serial Number (EISSN)

  • 1439-7641

International Standard Serial Number (ISSN)

  • 1439-4235

Digital Object Identifier (DOI)

  • 10.1002/cphc.202000016


  • eng