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Vibrational spectral fingerprinting for chemical recognition of biominerals.

Publication ,  Journal Article
Calzolari, A; Pavan, B; Curtarolo, S; Buongiorno Nardelli, M; Fornari, M
Published in: Chemphyschem : a European journal of chemical physics and physical chemistry
April 2020

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.

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Published In

Chemphyschem : a European journal of chemical physics and physical chemistry

DOI

EISSN

1439-7641

ISSN

1439-4235

Publication Date

April 2020

Volume

21

Issue

8

Start / End Page

770 / 778

Related Subject Headings

  • Spectrum Analysis, Raman
  • Models, Molecular
  • Chemical Physics
  • Biocompatible Materials
  • Apatites
  • 3406 Physical chemistry
  • 3403 Macromolecular and materials chemistry
  • 0307 Theoretical and Computational Chemistry
  • 0306 Physical Chemistry (incl. Structural)
  • 0202 Atomic, Molecular, Nuclear, Particle and Plasma Physics
 

Citation

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Calzolari, A., Pavan, B., Curtarolo, S., Buongiorno Nardelli, M., & Fornari, M. (2020). Vibrational spectral fingerprinting for chemical recognition of biominerals. Chemphyschem : A European Journal of Chemical Physics and Physical Chemistry, 21(8), 770–778. https://doi.org/10.1002/cphc.202000016
Calzolari, Arrigo, Barbara Pavan, Stefano Curtarolo, Marco Buongiorno Nardelli, and Marco Fornari. “Vibrational spectral fingerprinting for chemical recognition of biominerals.Chemphyschem : A European Journal of Chemical Physics and Physical Chemistry 21, no. 8 (April 2020): 770–78. https://doi.org/10.1002/cphc.202000016.
Calzolari A, Pavan B, Curtarolo S, Buongiorno Nardelli M, Fornari M. Vibrational spectral fingerprinting for chemical recognition of biominerals. Chemphyschem : a European journal of chemical physics and physical chemistry. 2020 Apr;21(8):770–8.
Calzolari, Arrigo, et al. “Vibrational spectral fingerprinting for chemical recognition of biominerals.Chemphyschem : A European Journal of Chemical Physics and Physical Chemistry, vol. 21, no. 8, Apr. 2020, pp. 770–78. Epmc, doi:10.1002/cphc.202000016.
Calzolari A, Pavan B, Curtarolo S, Buongiorno Nardelli M, Fornari M. Vibrational spectral fingerprinting for chemical recognition of biominerals. Chemphyschem : a European journal of chemical physics and physical chemistry. 2020 Apr;21(8):770–778.
Journal cover image

Published In

Chemphyschem : a European journal of chemical physics and physical chemistry

DOI

EISSN

1439-7641

ISSN

1439-4235

Publication Date

April 2020

Volume

21

Issue

8

Start / End Page

770 / 778

Related Subject Headings

  • Spectrum Analysis, Raman
  • Models, Molecular
  • Chemical Physics
  • Biocompatible Materials
  • Apatites
  • 3406 Physical chemistry
  • 3403 Macromolecular and materials chemistry
  • 0307 Theoretical and Computational Chemistry
  • 0306 Physical Chemistry (incl. Structural)
  • 0202 Atomic, Molecular, Nuclear, Particle and Plasma Physics