Department of Analytical Chemistry, Medical University of Gdansk, Gen. J. Hallera 107, 80-416 Gdansk, Poland.
Spectrochim Acta A Mol Biomol Spectrosc. 2013 Dec;116:532-8. doi: 10.1016/j.saa.2013.07.102. Epub 2013 Aug 7.
In the paper infrared (IR) spectroscopy and multivariate exploration techniques: principal component analysis (PCA) and cluster analysis (CA) were applied as supportive methods for the detection of physicochemical incompatibilities between baclofen and excipients. In the course of research, the most useful rotational strategy in PCA proved to be varimax normalized, while in CA Ward's hierarchical agglomeration with Euclidean distance measure enabled to yield the most interpretable results. Chemometrical calculations confirmed the suitability of PCA and CA as the auxiliary methods for interpretation of infrared spectra in order to recognize whether compatibilities or incompatibilities between active substance and excipients occur. On the basis of IR spectra and the results of PCA and CA it was possible to demonstrate that the presence of lactose, β-cyclodextrin and meglumine in binary mixtures produce interactions with baclofen. The results were verified using differential scanning calorimetry, differential thermal analysis, thermogravimetry/differential thermogravimetry and X-ray powder diffraction analyses.
在该论文中，应用了中红外（IR）光谱和多元探索技术：主成分分析（PCA）和聚类分析（CA），作为检测巴氯芬与赋形剂之间物理化学不相容性的辅助方法。在研究过程中，PCA 中最有用的旋转策略被证明是方差最大化标准化，而在 CA 中，Ward 的层次聚类与欧几里得距离度量相结合，能够产生最具可解释性的结果。化学计量计算证实了 PCA 和 CA 作为解释红外光谱的辅助方法的适用性，以便识别活性物质和赋形剂之间是否存在相容性或不相容性。基于 IR 光谱以及 PCA 和 CA 的结果，可以证明乳糖、β-环糊精和葡甲胺在二元混合物中与巴氯芬存在相互作用。使用差示扫描量热法、差示热分析、热重/差示热重法和 X 射线粉末衍射分析对结果进行了验证。
