Chemometrics on Pharmaceuticals

Abstract

The impact of chemometrics in the pharmaceutical industry and research is such that regulatory agencies have included them in guidelines and compendia. Pharmaceuticals are submitted to a large number of analytical tests planned to either ensure or construct their quality. Thus analytical development in the pharmaceutical field continuously evolves to find fast and smart approaches. Herein, we try to bring the use of chemometric models to reduce manpower, reagent consumption, and time of analysis without sacrificing accuracy or precision while gaining selectivity and sensitivity. Qualitative and quantitative applications were covered, and the advantages and drawbacks of chemometrics are also discussed in comparison to compendial methods. Experimental approaches of chemometrics coupled to several analytical techniques such as ultraviolet-visible, fluorescence, and vibrational spectroscopies and other techniques such as hyphenated-chromatography and electrochemical techniques applied to production and analysis are discussed throughout this work. Chemometric methods are evidenced as a powerful tool for the pharmaceutical industry; implemented during several steps of production for identification, purity test and assay, and other applications during the development, that is, homogeneity of active pharmaceutical ingredient (API) distribution, process analytical technology (PAT), quality by design (QbD), or natural product fingerprinting. First-order chemometric models are well known in the pharmaceutical industry and extensively used in many fields; however, several key applications of higher-order methods were also addressed throughout this chapter. Ultimately, a concise overview of the current state and the imminent future of chemometrics within the pharmaceutical field is provided as a result of this rapidly evolving era greatly shaped by artificial intelligence.