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首页> 外文期刊>Crystal growth & design >In Situ Monitoring of Antisolvent Cocrystallization by Combining Near-Infrared and Raman Spectroscopies
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In Situ Monitoring of Antisolvent Cocrystallization by Combining Near-Infrared and Raman Spectroscopies

机译：结合近红外和拉曼光谱技术现场监测反溶剂共结晶

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摘要

In situ monitoring techniques are essential for the control and optimization of the cocrystallization process. In our previous study, we successfully monitored indomethacin saccharin (IMC-SAC) cocrystallization by antisolvent addition using a method based on near-infrared principal component analysis (NIR-PCA). In this study, a calibration model was developed to predict the solute concentration of the two components. Several samples withdrawn from five sets of experiments were used to develop the calibration model. The actual concentrations of the two components were determined using UV-vis spectroscopy and high performance liquid chromatography (HPLC). The amount of solid-phase material in suspension was calculated from these solute concentration data. Correlations between NIR spectra and solid concentrations were evaluated using partial least-squares (PLS) regression analyses. Reasonably good calibration models with determination coefficients (R-2) higher than 0.979 were obtained. Process monitoring was performed using in situ NIR and Raman spectroscopies to predict the concentrations of both IMC and SAC in solution and to identify the solid-phase materials, respectively. The calibration models were deemed suitable, with reasonable accuracy and precision, for in situ concentration monitoring of the antisolvent crystallization of IMC SAC cocrystals. This combination of NIR and Raman spectroscopies was able to detect the formation and phase transition of the resulting cocrystal.
机译：原位监测技术对于控制和优化共结晶过程至关重要。在我们先前的研究中，我们使用基于近红外主成分分析（NIR-PCA）的方法通过添加反溶剂成功地监测了吲哚美辛糖精（IMC-SAC）共结晶。在这项研究中，开发了一个校准模型来预测两种成分的溶质浓度。从五组实验中提取的几个样品用于建立校准模型。使用紫外可见光谱和高效液相色谱法（HPLC）确定这两种成分的实际浓度。从这些溶质浓度数据计算出悬浮液中固相材料的量。使用部分最小二乘（PLS）回归分析评估了NIR光谱与固体浓度之间的相关性。获得了确定系数（R-2）高于0.979的合理良好的校准模型。使用原位近红外和拉曼光谱仪进行过程监控，以预测溶液中IMC和SAC的浓度并分别识别固相材料。校准模型被认为适合以合理的精度和精确度用于IMC SAC共晶体反溶剂结晶的原位浓度监测。近红外光谱和拉曼光谱学的这种结合能够检测所得共晶体的形成和相变。

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