TY - JOUR A1 - Chewle, Surahit A1 - Emmerling, Franziska A1 - Weber, Marcus T1 - Effect of choice of solvent on crystallization pathway of Paracetamol: An experimental and theoretical case study JF - Crystals N2 - The choice of solvents influences crystalline solid formed during the crystallization of active pharmaceutical ingredients (API). The underlying effects are not always well understood because of the complexity of the systems. Theoretical models are often insufficient to describe this phenomenon. In this study, the crystallization behavior of the model drug paracetamol in different solvents was studied based on experimental and molecular dynamics data. The crystallization process was followed in situ using time-resolved Raman spectroscopy. Molecular dynamics with simulated annealing algorithm was used for an atomistic understanding of the underlying processes. The experimental and theoretical data indicate that paracetamol molecules adopt a particular geometry in a given solvent predefining the crystallization of certain polymorphs. Y1 - 2020 U6 - https://doi.org/10.3390/cryst10121107 VL - 10 IS - 12 SP - 1107 ER - TY - JOUR A1 - Chewle, Surahit A1 - Weber, Marcus A1 - Emmerling, Franziska T1 - Revealing Kinetics of Paracetamol Crystallization Using Time-Resolved Raman Spectroscopy, Orthogonal Time-Lapse Photography, and Non-Negative Matrix Factorization (OSANO) JF - Crystal Growth & Design N2 - Crystallization is a complex phenomenon with far-reaching implications for the production and formulation of active pharmaceutical ingredients. Understanding this process is critical for achieving control over key physicochemical properties that can affect, for example, the bioavailability and stability of a drug. In this study, we were able to reveal intricate and diverse dynamics of the formation of metastable intermediates of paracetamol crystallization varying with the choice of solvent. We demonstrate the efficacy of our novel approach utilizing an objective function-based non-negative matrix factorization technique for the analysis of time-resolved Raman spectroscopy data, in conjunction with time-lapse photography. Furthermore, we emphasize the crucial importance of integrating Raman spectroscopy with supplementary experimental instrumentation for the mathematical analysis of the obtained spectra. Y1 - 2023 U6 - https://doi.org/10.1021/acs.cgd.3c00617 VL - 23 IS - 9 SP - 6737 EP - 6746 PB - American Chemical Society ET - Crystal Growth & Design ER -