Characterization of pharmaceutically relevant materials at the solid state employing chemometrics methods

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Graphical abstractHighlightsChemometrics-assisted analytical methods for the study of the solid state of drugs and medicines.Chemometrics monitoring of the crystallization process and determination of physical properties of bulk solids.Multivariate quality control of pharmaceutically relevant solid systems. Detection of adulterated drugs.Chemometrics-mediated identification, assay, dissolution and stability testing of pharmaceuticals.Chemometrics methods applied to chemical imaging of solids and process analytical technologies.The understanding of materials and processes is a requirement when it comes to build quality into pharmaceutical products. This can be achieved through the development of rapid, efficient and versatile analytical methods able to perform qualification or quantification tasks along the manufacturing and control process. Process monitoring, capable of providing reliable real-time insights into the processes performance during the manufacturing of solid dosage forms, are the key to improve such understanding.In response to these demands, in recent times multivariate chemometrics algorithms have been increasingly associated to different analytical techniques, mainly vibrational spectroscopies [Raman, mid-infrared (MIR), near-infrared (NIR)], but also ultraviolet-visible (UV-vis) spectroscopy, X-ray powder diffraction and other methodologies. The resulting associations have been applied to the characterization and evaluation of different aspects of pharmaceutical materials at the solid state. This review examines the different scenarios where these methodological marriages have been successful.The list of analytical problems and regulatory demands solved by chemometrics analysis of solid-state multivariate data covers the whole manufacturing and control processes of both, active pharmaceutical ingredients in bulk and in their drug products. Hence, these combinations have found use in monitoring the crystallization processes of drugs and supramolecular drug associations (co-crystals, co-amorphous and salts), to access the correct crystal morphology, particle size, solubility and dissolution properties. In addition, they have been applied to identify and quantitate specific compounds, mainly active pharmaceutical ingredients in complex solid state mixtures. This included drug stability against different stimuli, solid-state transformations, or detection of adulterated or fraudulent medicines.The use of chemometrics-assisted analytical methods as part of the modern concept of process analytical technology, where every process step of every product batch from raw materials to final product must take place in a controlled manner is discussed. Finally, but no less important, the application of chemometrics methods to chemical imaging, aiming to extract spatial and compositional information is also revised.

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