Vibrational spectral fingerprinting for chemical recognition of biominerals

Calzolari, Arrigo; Pavan, Barbara; Curtarolo, Stefano; Nardelli, Marco Buongiorno; Fornari, Marco

doi:10.1002/cphc.202000016

Cited by 11 publications

(12 citation statements)

References 80 publications

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“…The Raman spectra (see Figure 4 , traces G and H) unequivocally identify these Schaumann body inclusions as containing mineral deposition based on calcium oxalate and calcium phosphate minerals. The spectra of calcium oxalate and phosphate spectra are consistent with prior studies by Pestaner et al and Calzolari et al [ 26 , 27 ]. These findings suggest that not only inner silicone gel in the “highly cohesive” implant migrates to the surrounding tissues, but that axillary lymph nodes may also contain implant shell diphenyl silicone particles.…”

Section: Resultssupporting

confidence: 91%

A Case of Silicone and Sarcoid Granulomas in a Patient with “Highly Cohesive” Silicone Breast Implants: A Histopathologic and Laser Raman Microprobe Analysis

Todorov

Bakker

Smith

et al. 2021

IJERPH

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Foreign body giant cell (FBGC) reaction to silicone material in the lymph nodes of patients with silicone breast implants has been documented in the literature, with a number of case reports dating back to 1978. Many of these case reports describe histologic features of silicone lymphadenopathy in regional lymph nodes from patients with multiple sets of different types of implants, including single lumen smooth surface gel, single lumen textured surface gel, single lumen with polyethylene terephthalate patch, single lumen with polyurethane coating, and double lumen smooth surface. Only one other case report described a patient with highly-cohesive breast implants and silicone granulomas of the skin. In this article, we describe a patient with a clinical presentation of systemic sarcoidosis following highly cohesive breast implant placement. Histopathologic analysis and Confocal Laser Raman Microprobe (CLRM) examination were used to confirm the presence of silicone in the axillary lymph node and capsular tissues. This is the first report where chemical spectroscopic mapping has been used to establish and identify the coexistence of Schaumann bodies, consisting of calcium oxalate and calcium phosphate minerals, together with silicone implant material.

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Section: Resultssupporting

confidence: 91%

A Case of Silicone and Sarcoid Granulomas in a Patient with “Highly Cohesive” Silicone Breast Implants: A Histopathologic and Laser Raman Microprobe Analysis

Todorov

Bakker

Smith

et al. 2021

IJERPH

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“…In contrast, in the 160-350 cm −1 region of the spectra of natural enamel and dentine, almost no modalities including (Ca II ) 3 -OH lattice vibrations are observed, which is associated with the inclusion of the carbonate anion CO 3 in the OH position (A-type) [57]. For the dentine specimens, this is also due to the amorphous structure and the presence of acidic phosphate phases [45,52,66].…”

Section: Discussionmentioning

confidence: 92%

“…Thus, the modes located in the region of 150-250 cm −1 can be ascribed to Ca-PO 4 bound vibrations of the HAp lattice and, as shown in Figure 4 (left), are most pronounced in the spectrum of the stoichiometric sample (H S ). It is also known that the Ca II -OH bond in the HAp lattice manifests in Raman scattering spectra as vibrations around ~329, 305 and 270 cm −1 [42,57]. Analysis of the spectral data in the region of 160-330 cm −1 shows that for the stoichiometric sample of hydroxyapatite (H S ), the spectral features related to Ca-PO 4 and Ca II -OH have the same intensity.…”

Section: Raman Spectroscopymentioning

confidence: 98%

“…The region of 160-330 cm −1 (see Figure 4, left), in which both lattice vibrational modes and modes of isolated ions of the mineral component of biogenic and synthetic composites [39,41,42] are located, is of great interest in Raman spectra. This range is of general interest for understanding the substitution mechanisms in the crystalline structure of apatite [57], as well as for the evaluation of changes taking place in the coordination environment of the calcium atoms [41,57]. Thus, the modes located in the region of 150-250 cm −1 can be ascribed to Ca-PO 4 bound vibrations of the HAp lattice and, as shown in Figure 4 (left), are most pronounced in the spectrum of the stoichiometric sample (H S ).…”

Section: Raman Spectroscopymentioning

confidence: 99%

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Raman and XANES Spectroscopic Study of the Influence of Coordination Atomic and Molecular Environments in Biomimetic Composite Materials Integrated with Dental Tissue

et al. 2021

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In this work, for the first time, the influence of the coordination environment as well as Ca and P atomic states on biomimetic composites integrated with dental tissue was investigated. Bioinspired dental composites were synthesised based on nanocrystalline calcium carbonate-substituted hydroxyapatite Ca4ICa6IIPO46−xCO3x+yOH2−y (nano-cHAp) obtained from a biogenic source and a set of polar amino acids that modelled the organic matrix. Biomimetic composites, as well as natural dental tissue samples, were investigated using Raman spectromicroscopy and synchrotron X-ray absorption near edge structure (XANES) spectroscopy. Molecular structure and energy structure studies revealed several important features related to the different calcium atomic environments. It was shown that biomimetic composites created in order to reproduce the physicochemical properties of dental tissue provide good imitation of molecular and electron energetic properties, including the carbonate anion CO32− and the atomic Ca/P ratio in nanocrystals. The features of the molecular structure of biomimetic composites are inherited from the nano-cHAp (to a greater extent) and the amino acid cocktail used for their creation, and are caused by the ratio between the mineral and organic components, which is similar to the composition of natural enamel and dentine. In this case, violation of the nano-cHAp stoichiometry, which is the mineral basis of the natural and bioinspired composites, as well as the inclusion of different molecular groups in the nano-cHAp lattice, do not affect the coordination environment of phosphorus atoms. The differences observed in the molecular and electron energetic structures of the natural enamel and dentine and the imitation of their properties by biomimetic materials are caused by rearrangement in the local environment of the calcium atoms in the HAp crystal lattice. The surface of the nano-cHAp crystals in the natural enamel and dentine involved in the formation of bonds with the organic matrix is characterised by the coordination environment of the calcium atom, corresponding to its location in the CaI position—that is, bound through common oxygen atoms with PO4 tetrahedrons. At the same time, on the surface of nano-cHAp crystals in bioinspired dental materials, the calcium atom is characteristically located in the CaII position, bound to the hydroxyl OH group. The features detected in the atomic and molecular coordination environment in nano-cHAp play a fundamental role in recreating a biomimetic dental composite of the natural organomineral interaction in mineralised tissue and will help to find an optimal way to integrate the dental biocomposite with natural tissue.

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“…In the case of semiconducting compounds (ScN, Yn, LaN), the electronic properties have been calculated ab initio by using a recent pseudohybrid Hubbard implementation of DFT+U, namely ACBN0, [ 97 ] that profitably corrects the energy bandgap [ 97,98 ] as well as the dielectric and vibrational properties of semiconductors. [ 99 ] The optimized values for the studied compounds are U N (ScN) = 3.1 eV, U Sc (ScN) = 0.1 eV, U N (YN) = 3.10 eV, U Y (YN) = 0.1 eV, U N (LaN) = 3.3 eV, U La (ScN) = 0.0 eV. The spin degrees of freedom for magnetic compounds (MnB, LaB, CrC, MnC, FeC, CrN, MnN, FeN) have been described within the local spin‐density approximation (LSDA).…”

Section: Methodology and Computational Detailsmentioning

confidence: 99%

Hyperbolic Metamaterials with Extreme Mechanical Hardness

Calzolari

Catellani

Nardelli

et al. 2021

Advanced Optical Materials

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Hyperbolic metamaterials (HMMs) are highly anisotropic optical materials that behave as metals or as dielectrics depending on the direction of propagation of light. They are becoming essential for a plethora of applications, ranging from aerospace to automotive, from wireless to medical and IoT. These applications often work in harsh environments or may sustain remarkable external stresses. This calls for materials that show enhanced optical properties as well as tailorable mechanical properties. Depending on their specific use, both hard and ultrasoft materials can be required, although the combination with optical hyperbolic response is rarely addressed. Here, the possibility to combine optical hyperbolicity and tunable mechanical properties in the same (meta)material is demonstrated, focusing on the case of extreme mechanical hardness. Using high‐throughput calculations from first principles and effective medium theory, a large class of layered materials with hyperbolic optical activity in the near‐IR and visible range is explored, and a reduced number of ultrasoft and hard HMMs is identified among more than 1800 combinations of transition metal rocksalt crystals. Once validated by the experiments, this new class of metamaterials may foster previously unexplored optical/mechanical applications.

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Vibrational spectral fingerprinting for chemical recognition of biominerals

Cited by 11 publications

References 80 publications

A Case of Silicone and Sarcoid Granulomas in a Patient with “Highly Cohesive” Silicone Breast Implants: A Histopathologic and Laser Raman Microprobe Analysis

A Case of Silicone and Sarcoid Granulomas in a Patient with “Highly Cohesive” Silicone Breast Implants: A Histopathologic and Laser Raman Microprobe Analysis

Raman and XANES Spectroscopic Study of the Influence of Coordination Atomic and Molecular Environments in Biomimetic Composite Materials Integrated with Dental Tissue

Hyperbolic Metamaterials with Extreme Mechanical Hardness

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