Visualizing Solvent Mediated Phase Transformation Behavior of Carbamazepine Polymorphs by Principal Component Analysis

Abstract

Abstract. The purpose of this research is to gain a greater insight into the hydrate formation processes of different carbamazepine (CBZ) anhydrate forms in aqueous suspension, where principal component analysis (PCA) was applied for data analysis. The capability of PCA to visualize and to reveal simplified structures that often underlie large data sets are explored. Different CBZ polymorphs were dispersed separately in aqueous solution, and then recovered and measured by FT-Raman spectroscopy. PCA was employed for visualizing the dynamics of the phase transformation from each CBZ polymorph to the dihydrate (DH). As a comparison to PCA visualization, the transformation process of each CBZ polymorph was quantified using PLS modeling. The results demonstrated that PCA has advantages in presenting the original data in terms of the differences and similarities, and also directly identify the statistical patterns in the data even when the data set is large. These advantages provided greater insight into the measured Raman spectra as well as the phase transformation process of CBZ polymorphs to the DH in aqueous environment.

The reluctant polymorph: investigation into the effect of self-association on the solvent mediated phase transformation and nucleation of theophylline

“…Such a solution concentration profile and pronounced induction period indicates that the SMPT was a 'nucleation-growth controlled polymorphic transformation'. 57 The fact that phase transformation is also growth limited was confirmed by the time scale of the studied SMPTmost of the SMPTs described in the literature take place within a few hours, 29,[57][58][59][60][61][62][63][64][65] but here phase transformation took ~2 days from the moment when form IV nucleated. This might be due to low supersaturation, which provided the necessary driving force to overcome the energy barrier and promoted form IV crystallization.…”

Carbamazepine polymorphs: Theoretical and experimental vibrational spectroscopy studies

“…Tian et al [28] applied principal component analysis (PCA) for the analysis of data gathered from FT-Raman spectra of hydrate formed by different carbamazepine polymorphs. As a comparison to PCA visualization, the transformation process of each CBZ polymorph was quantified using PLS modeling.…”

Dependence of cocrystal formation and thermodynamic stability on moisture sorption by amorphous polymer

“…PVP, polyvinylpirrolidone, was selected for this study as it is a water soluble, amorphous polymer commonly used in formulation of pharmaceutical solid dosage forms. PVP is also an effective crystallization inhibitor in liquid solutions 5,32,33 and solid dispersions. 5,34 Water sorption of only 10% depresses the Tg of dry PVP K12 (MW ¼ 2-3 kDa) from 100 C to ambient temperature (22 C).…”