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High energy X\u2010ray 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\u2010apatite, 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\u2010invasive spectroscopies for <jats:italic>in\u2005vivo<\/jats:italic> diagnostics, and biomedical analysis.<\/jats:p>","DOI":"10.1002\/cphc.202000016","type":"journal-article","created":{"date-parts":[[2020,2,28]],"date-time":"2020-02-28T09:01:37Z","timestamp":1582880497000},"page":"770-778","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":10,"title":["Vibrational spectral fingerprinting for chemical recognition of biominerals"],"prefix":"10.1002","volume":"21","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-0244-7717","authenticated-orcid":false,"given":"Arrigo","family":"Calzolari","sequence":"first","affiliation":[{"name":"CNR-NANO Istituto Nanoscienze Centro S3 via Campi 213A I-41125 Modena IT and Department of Physics University of North Texas  Denton TX 76203 USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Barbara","family":"Pavan","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Science of Advanced Materials Program Central Michigan University  Mt. Pleasant MI 48859 USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Stefano","family":"Curtarolo","sequence":"additional","affiliation":[{"name":"Materials Science Electrical Engineering Physics and Chemistry Duke University Durham NC 27708 and Center for Autonomous Materials Design Duke University  Durham NC 27708 USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0793-5055","authenticated-orcid":false,"given":"Marco","family":"Buongiorno Nardelli","sequence":"additional","affiliation":[{"name":"Department of Physics University of North Texas Denton TX 76203 USA and Center for Autonomous Materials Design Duke University  Durham NC 27708 USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6527-8511","authenticated-orcid":false,"given":"Marco","family":"Fornari","sequence":"additional","affiliation":[{"name":"Department of Physics and Science of Advanced Materials Program Central Michigan University Mt. 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