BACKGROUND:To ensure quality and stability, monitoring systems are recommended to analyze pharmaceutical manufacturing processes. OBJECTIVE:This study was performed to predict powder X-ray diffraction (PXRD) patterns of formulation powders through attenuated total reflectance (ATR)-infrared (IR) spectroscopy in a nondestructive manner along with chemometrics. RESULTS:Caffeine anhydrate, acetaminophen, and lactose monohydrate were grinded at six weight ratios. The six sample groups were evaluated using ATR-IR spectroscopy and PXRD analysis. Partial least squares models were constructed to predict the PXRD intensities of the samples from the ATR-IR spectra. The prediction accuracy on the prepared PLS regression models was as high as R2 = 0.993. CONCLUSIONS:Linear relationships were obtained between the prediction data set and reference PXRD intensity at each degree. 2D PLS regression coefficient analysis enabled the analysis of the correlation between PXRD patterns and IR spectra.

中文翻译：

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基于红外光谱的药物制剂粉末粉末 X 射线衍射图的预测评估。

背景：为了确保质量和稳定性，建议使用监控系统来分析药品生产过程。目的：本研究旨在通过衰减全反射 (ATR)-红外 (IR) 光谱和化学计量学以无损方式预测配方粉末的粉末 X 射线衍射 (PXRD) 图案。结果：无水咖啡因、对乙酰氨基酚和一水乳糖以六种重量比进行研磨。使用 ATR-IR 光谱和 PXRD 分析评估了六个样品组。构建偏最小二乘模型以从 ATR-IR 光谱预测样品的 PXRD 强度。所准备的 PLS 回归模型的预测精度高达 R2 = 0.993。结论：在每一度的预测数据集和参考 PXRD 强度之间获得了线性关系。2D PLS 回归系数分析能够分析 PXRD 图案和 IR 光谱之间的相关性。