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The Carbonate and Sodium Environments in Precipitated and Biomimetic Calcium Hydroxy-Carbonate Apatite Contrasted with Bone Mineral: Structural Insights from Solid-State NMR
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2021-05-06 , DOI: 10.1021/acs.jpcc.0c11389 Ozlen F. Yasar 1 , Wei-Chih Liao 1 , Renny Mathew 1 , Yang Yu 1 , Baltzar Stevensson 1 , Yihong Liu 2 , Zhijian Shen 1 , Mattias Edén 1
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2021-05-06 , DOI: 10.1021/acs.jpcc.0c11389 Ozlen F. Yasar 1 , Wei-Chih Liao 1 , Renny Mathew 1 , Yang Yu 1 , Baltzar Stevensson 1 , Yihong Liu 2 , Zhijian Shen 1 , Mattias Edén 1
Affiliation
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Bone mineral consists of calcium hydroxy-carbonate apatite (HCA) that incorporates other minor cation substituents, primarily Na+ (0.5–0.8 wt %). We examine the carbonate species in various HCA specimens with variable 
contents (4–10 wt %), encompassing phases prepared by precipitation and a biomimetic specimen formed from a bioactive glass inside a simulated body fluid as well as bone tissue from beagle dog. Using magic-angle spinning (MAS) nuclear magnetic resonance (NMR) along with infrared spectroscopy experiments, we identified and quantified carbonate anions replacing either hydroxyl (“A-type” 
) or phosphate (“B-type” 
) anions in the HCA lattice, along with the carbonate species present in the amorphous surface layer present at all synthetic and biogenic nanocrystalline HCA particles. Advanced 13C-based NMR experimentation enabled the selective detection of the minor 
population of intact bone monoliths, whose 13C NMR signals are otherwise swamped by those from collagen, unless chemically invasive deproteination procedures are invoked. The 
species present in 4 week- and 8 month-old bone of the alveolar process from beagle dog revealed mainly B-type lattice sites and carbonates present in the amorphous surface layer. No tissue aging effects were observed in the local 
environments. Likewise, NMR revealed very similar 23Na+ parameters in HCA, regardless of its synthetic or biogenic origin or degree of structural order. A combination of interatomic-distance-sensitive MAS NMR experiments allowed the identification of the local environments of the various carbonate, phosphate, hydroxyl, and water species present in both the interior and the surface layer of the synthetic HCA particles. We highlight the similarities/differences in the chemical speciation and the spatial distribution of 
anions present in carbonate-bearing amorphous calcium phosphate (ACP) relative to the ACP-like surface layer of HCA and discuss the 13C NMR peak assignments of the up to four coexisting 
populations in the synthetic/biogenic HCA phases.
中文翻译：
沉淀和仿生的羟基碳酸盐钙磷灰石与骨矿物质对比的碳酸盐和钠环境：固态NMR的结构见解
骨矿物质由羟基碳酸钙磷灰石（HCA）组成，其中掺入了其他一些次要的阳离子取代基，主要是Na +（0.5–0.8 wt％）。我们检查了各种HCA标本中碳酸盐的种类，这些标本的含量不同（4-10 wt％），包括通过沉淀制备的相和由模拟体液中的生物活性玻璃以及比格犬的骨组织形成的仿生标本。使用魔角旋转（MAS）核磁共振（NMR）和红外光谱实验，我们鉴定并量化了取代羟基（“ A型” ）或磷酸根（“ B型” ）的碳酸盐阴离子）HCA晶格中的阴离子，以及存在于所有合成和生物成因的纳米晶体HCA颗粒中的无定形表面层中存在的碳酸盐种类。先进的基于13 C的NMR实验使得能够选择性检测少数完整的骨巨石，除非采用化学侵入性脱蛋白方法，否则其13 C NMR信号会被胶原蛋白的信号所淹没。来自比格犬的4周龄和8个月大的牙槽突骨中存在的物种主要显示出B型晶格位点和无定形表面层中存在的碳酸盐。在局部环境中未观察到组织老化作用。同样，NMR显示非常相似的23 NaHCA中的+参数，无论其合成或生物来源或结构顺序的程度如何。结合原子间距离敏感的MAS NMR实验，可以鉴定合成HCA颗粒的内部和表面层中存在的各种碳酸盐，磷酸盐，羟基和水物种的局部环境。我们强调相对于HCA的ACP样表面层，在含碳酸盐的无定形磷酸钙（ACP）中存在的化学形态和阴离子空间分布方面的相似性/差异，并讨论了最多4个化合物的13 C NMR峰分配合成/生物HCA阶段共存的种群。
更新日期：2021-05-20
contents (4–10 wt %), encompassing phases prepared by precipitation and a biomimetic specimen formed from a bioactive glass inside a simulated body fluid as well as bone tissue from beagle dog. Using magic-angle spinning (MAS) nuclear magnetic resonance (NMR) along with infrared spectroscopy experiments, we identified and quantified carbonate anions replacing either hydroxyl (“A-type” ) or phosphate (“B-type” ) anions in the HCA lattice, along with the carbonate species present in the amorphous surface layer present at all synthetic and biogenic nanocrystalline HCA particles. Advanced 13C-based NMR experimentation enabled the selective detection of the minor population of intact bone monoliths, whose 13C NMR signals are otherwise swamped by those from collagen, unless chemically invasive deproteination procedures are invoked. The species present in 4 week- and 8 month-old bone of the alveolar process from beagle dog revealed mainly B-type lattice sites and carbonates present in the amorphous surface layer. No tissue aging effects were observed in the local environments. Likewise, NMR revealed very similar 23Na+ parameters in HCA, regardless of its synthetic or biogenic origin or degree of structural order. A combination of interatomic-distance-sensitive MAS NMR experiments allowed the identification of the local environments of the various carbonate, phosphate, hydroxyl, and water species present in both the interior and the surface layer of the synthetic HCA particles. We highlight the similarities/differences in the chemical speciation and the spatial distribution of anions present in carbonate-bearing amorphous calcium phosphate (ACP) relative to the ACP-like surface layer of HCA and discuss the 13C NMR peak assignments of the up to four coexisting populations in the synthetic/biogenic HCA phases.
中文翻译：
沉淀和仿生的羟基碳酸盐钙磷灰石与骨矿物质对比的碳酸盐和钠环境：固态NMR的结构见解
骨矿物质由羟基碳酸钙磷灰石（HCA）组成，其中掺入了其他一些次要的阳离子取代基，主要是Na +（0.5–0.8 wt％）。我们检查了各种HCA标本中碳酸盐的种类，这些标本的
含量不同（4-10 wt％），包括通过沉淀制备的相和由模拟体液中的生物活性玻璃以及比格犬的骨组织形成的仿生标本。使用魔角旋转（MAS）核磁共振（NMR）和红外光谱实验，我们鉴定并量化了取代羟基（“ A型” ）或磷酸根（“ B型” ）的碳酸盐阴离子）HCA晶格中的阴离子，以及存在于所有合成和生物成因的纳米晶体HCA颗粒中的无定形表面层中存在的碳酸盐种类。先进的基于13 C的NMR实验使得能够选择性检测少数完整的骨巨石，除非采用化学侵入性脱蛋白方法，否则其13 C NMR信号会被胶原蛋白的信号所淹没。来自比格犬的4周龄和8个月大的牙槽突骨中存在的物种主要显示出B型晶格位点和无定形表面层中存在的碳酸盐。在局部环境中未观察到组织老化作用。同样，NMR显示非常相似的23 NaHCA中的+参数，无论其合成或生物来源或结构顺序的程度如何。结合原子间距离敏感的MAS NMR实验，可以鉴定合成HCA颗粒的内部和表面层中存在的各种碳酸盐，磷酸盐，羟基和水物种的局部环境。我们强调相对于HCA的ACP样表面层，在含碳酸盐的无定形磷酸钙（ACP）中存在的化学形态和阴离子空间分布方面的相似性/差异，并讨论了最多4个化合物的13 C NMR峰分配合成/生物HCA阶段共存的种群。
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