Vibrational Signatures of Calcium Oxalate Polyhydrates

Petit, Ivan; Belletti, Gustavo Daniel; Debroise, Théau; Llansola-Portolés, Manuel J.; Lucas, Ivan T.; Leroy, César; Bonhomme, Christian; Bonhomme-Coury, Laure; Bazin, Dominique; Daudon, Michel; Letavernier, Emmanuel; Haymann, Jean Philippe; Frochot, Vincent; Babonneau, Florence; Quaino, Paola; Tielens, Frederik

doi:10.1002/slct.201801611

Cited by 36 publications

(64 citation statements)

References 42 publications

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“…The PC-1 represents a higher variability on the 1616 cm −1 (PC-1 positive) and 1326 cm −1 (PC-1 negative), which correspond to the ν a (COO) and the ν s (COO), respectively. 10,29 This effect is more related with these peaks ratio and shifts on the calcium oxalate monohydrate species observed on Figure 3 (as explained before). Furthermore, this effect has been also studied by one-way ANOVA test of COM and TRA spectra, distributed along PC-1.…”

Section: Calcium Oxalate Hydrates Differentiationsupporting

confidence: 63%

“…This has been proven by the results of the one‐way ANOVA test of COM spectra, distributed along PC‐3, which indicates significant differences in the population means, at the 0.05 level, for the peak ratio 1681/1605 between the ones located in PC‐3 positive, and the ones located in PC‐3 negative. The PC‐1 represents a higher variability on the 1616 cm −1 (PC‐1 positive) and 1326 cm −1 (PC‐1 negative), which correspond to the ν a (COO) and the ν s (COO), respectively 10,29 . This effect is more related with these peaks ratio and shifts on the calcium oxalate monohydrate species observed on Figure 3 (as explained before).…”

Section: Resultsmentioning

confidence: 57%

“…COD samples are located in the PC-3 negative, which is represented with a higher contribution of the wavenumber 1338 cm −1 , while most of the monohydrated species (COM and TRA) are in the PC-3 positive, with a characteristic wavenumber of 1315 cm −1 , vibrations that correspond to the ν s (COO) of the COD and COM references, respectively. 10,29 Moreover, the presence of a high contribution of the wavenumber 1631 cm −1 for the PC-3 positive ( Figure 3) can be attributed to the presence of the second peak observed in that region for the majority of the calcium oxalate monohydrated species (COM and TRA); however, the contribution of the wavenumbers 1605 and 1681 cm −1 for the PC-3 negative can be due to the high ratio variability of these two peaks, indicating a high presence/distribution of the monohydrated species in this score plot section. This has been proven by the results of the one-way ANOVA test of COM spectra, distributed along PC-3, which indicates significant differences in the population means, at the 0.05 level, for the peak ratio 1681/1605 between the ones located in PC-3 positive, and the ones located in PC-3 negative.…”

Section: Calcium Oxalate Hydrates Differentiationmentioning

confidence: 99%

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Calcium oxalate kidney stones, where is the organic matter?: A synchrotron based infrared microspectroscopy study

Valido

Resina-Gallego

Yousef

et al. 2020

Journal of Biophotonics

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Kidney stones are collections of microcrystals formed inside the kidneys, which affect 6% to 12% of the population worldwide, with an increasing recurrence (50%-72%) after the first episode. The most abundant type is calcium oxalate (66%), described as monohydrated (COM) and dihydrated (COD). An issue in their chemistry is the transformation process of the metastable specie (COD) into the stable one, which is chemically, and in appearance, monohydrated. Since the origin of these species is different, it is important to differentiate between the transformation stage (and what stabilize COD) to understand the physiopathology and prevent the patients' recurrence. This work focuses on the organic matter distribution along these nephroliths by synchrotron radiation-based infrared microspectroscopy. Differences in the asymmetric stretching of the aliphatic hydrocarbons suggest that lipids may participate in the stabilization of COD and as inhibitors of COM formation/development; however, the presence of proteins in the nucleus could indicate a promoting role.

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Section: Calcium Oxalate Hydrates Differentiationsupporting

confidence: 63%

Section: Resultsmentioning

confidence: 57%

Section: Calcium Oxalate Hydrates Differentiationmentioning

confidence: 99%

See 1 more Smart Citation

Calcium oxalate kidney stones, where is the organic matter?: A synchrotron based infrared microspectroscopy study

Valido

Resina-Gallego

Yousef

et al. 2020

Journal of Biophotonics

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“…x represents the number of zeolitic water molecules per calcium oxalate unit. The exact value of x has been under debate for a long time until Petit et al determined it through DFT studies [48]. By systematically calculating vibrational spectra for COD crystals with different values for x, they were able to show that there are at most 4 zeolitic water molecules per unit cell (x = 0.5) and ideally 3.…”

Section: Characterization Of Calcium Oxalatesmentioning

confidence: 99%

Opportunities given by density functional theory in pathological calcifications

Tielens¹,

Vekeman²,

Bazin³

et al. 2022

Comptes Rendus. Chimie

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Density Functional Theory has made the study of biomaterials feasible in the past years leading to better understanding of causes and possible treatments of related pathologies. Although it has been successfully applied in many fields, it has not yet consistently found its way into the field of pathological calcifications. An overview will be given of the studies where this technique has been applied in order to outline the important contributions that it can bring in the field of biomineralization. More specifically, studies on DFT calcifications from calcium oxalates and calcium phosphates, with relevance to bone formation and kidney stones, will be reviewed. Finally, a short outlook on silica mineralization will be presented as well.

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“…It is considered as one of the very few natural MOFs (Metal Organic Frameworks) (Huskic, 2016;Dazem et al, 2019) and its chemical formula is better represented by CaC2O4 . (2+x)H2O (x ≤ 0.5) (Petit et al, 2018). "Structural" and "zeolitic" water molecules are therefore distinguished.…”

Section: Introductionmentioning

confidence: 99%

A novel multinuclear solid state NMR approach for the characterization of kidney stones

Leroy¹,

Bonhomme-Coury²,

Gervais³

et al. 2021

Preprint

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Abstract. The spectroscopic study of pathological calcifications (including kidney stones) is extremely rich and helps to improve the understanding of the physical and chemical processes associated with their formation. While FTIR imaging and optical/electron microscopies are routine techniques in hospitals, there has been a dearth of solid state NMR studies introduced into this area of medical research, probably due to the scarcity of this analytical technique in hospital facilities. This work introduces effective multinuclear and multi-dimensional solid state NMR methodologies to study the complex chemical and structural properties characterising kidney stone composition. As a basis for comparison three hydrates (n = 1, 2 and 3) of calcium oxalate are examined along with nine representative kidney stones. The multinuclear MAS NMR approach adopted investigates the 1H, 13C, 31P and 43Ca nuclei, with the 1H and 13C MAS NMR data able to be readily deconvoluted into the constituent elements associated with the different oxalates and organics present. For the first time, the full interpretation of highly resolved 1H NMR spectra is presented for the three hydrates, based on structure and local dynamics. The corresponding 31P MAS NMR data indicates the presence of low-level inorganic phosphate species, however the complexity of these data make the precise identification of the phases difficult to assign. This work provides physicians, urologists and nephrologists with additional avenues of spectroscopic investigation to interrogate this complex medical dilemma that requires real multi technique approaches to generate effective outcomes.

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Vibrational Signatures of Calcium Oxalate Polyhydrates

Cited by 36 publications

References 42 publications

Calcium oxalate kidney stones, where is the organic matter?: A synchrotron based infrared microspectroscopy study

Calcium oxalate kidney stones, where is the organic matter?: A synchrotron based infrared microspectroscopy study

Opportunities given by density functional theory in pathological calcifications

A novel multinuclear solid state NMR approach for the characterization of kidney stones

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