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从全粉末X射线 difraktion profile中量化固体溶液:多变量校准的新应用

Laura Macchietti¹, Nicholas Kassouf¹, Giovanni Valenti¹

¹Department of Chemistry 'Giacomo Ciamician' University of Bologna Via Gobetti 85 40129Bologna Italy.

Journal of applied crystallography

|October 9, 2025

概括

化学测量方法可以通过分析X射线衍射谱来快速量化固体溶液成分. 这种方法准确地预测了尼古丁胺和异尼古丁胺与酸和酸的共晶体中的分子组成.

科学领域:

材料科学材料科学材料科学
晶体学晶体学是指结晶学.
分析化学分析化学

背景情况:

非静态度晶体,就像固体溶液一样,可以调整材料的性能.
晶体结构内的替换会导致细胞参数的轻微变化,可作为X射线 difraktion profile 的变化来观察.
转移的大小与替代金额相关.

研究的目的:

使用化学测量方法开发固体溶液组成的快速定量模型.
为了研究不同X射线衍射数据对齐策略的有效性.
将这些方法应用于涉及尼古丁胺,异尼古丁胺,烟酸和酸的共同晶体模型系统.

主要方法:

使用化学测量技术,特别是主要成分回归和部分最小平方模型.
采用X射线衍射 (XRD) 来分析固体溶液.
开发并测试了各种XRD数据对齐策略.

主要成果:

证明化学测量方法在数据调整后检测固体溶液形状演变的能力.
建立了对齐的XRD配置文件和固体溶液的摩尔组成之间的相关性.
在试验样本中实现了对固体溶液成分的准确预测.

结论:

对对齐的X射线衍射数据的化学分析提供了一种快速有效的方法来量化固体溶液成分.
开发的模型显示了对共晶系统的高预测效率.
这种方法为材料表征和属性调整提供了有价值的工具.

关键词:

多变量分析多变量分析.部分最小平方回归.粉末X射线衍射粉末的X射线.有关定量模型的定量模型.固体解决方案固体解决方案

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