Martínez Cartagena, Pedro A.

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    Calibration model development for the process analytical technology analysis of pharmaceutical powder mixtures using near infrared spectroscopy in a variety of sampling interfaces
    (2023-10-12) Martínez Cartagena, Pedro A.; Romañach, Rodolfo J.; College of Arts and Sciences - Sciences; Santana Vargas, Alberto; Román Velázquez, Felix; Méndez Román, Rafael; Department of Chemistry; Ortiz Bermúdez, Patricia
    This dissertation describes the development of calibration models based on near-infrared (NIR) spectroscopy using a variety of sampling interfaces to monitor the concentration of active pharmaceutical ingredients. The main difference between these interfaces is how the sample is presented to the NIR instrument. The presentation of the sample considerably influences the results obtained from calibration models in terms of errors of prediction and sampling errors. The first chapter of this dissertation provides a description of all the necessary information to execute the work behind all the presented studies. The second chapter presents the challenges of combining different sampling interfaces in calibration model development to monitor surrogate materials using NIR spectroscopy. This study demonstrated that an NIR calibration model was successfully developed using a combination of data of two different interfaces. The selected calibration model showed relatively low errors of prediction and bias considering how the sample was presented to the instrument and it proved to be robust against instrument noise changes. The study behind this chapter was possible due to the collaboration between a pharmaceutical company and the academy. The third chapter presents the experiments that were done using an innovative interface based on the theory of sampling. In this study the theory of sampling was implemented in the design of a chute to find out whether it is possible to achieve a fit-for-purpose representativity for the intended sampling-and-analysis system. The presented innovative sampling interface was further challenged by being subjected to the evaluation of low API concentrations, making a powder fowling assessment and by estimating the sampling errors. The fourth chapter presents the work done in two different peer-reviewed published research papers. These other studies contain another interface optimized by the knowledge of the theory of sampling as well as a combination of two interfaces in a sampling system that was used to monitor active pharmaceutical ingredients in flowing powders. Finally, the fifth chapter presents how the work done in this dissertation contributed to the realms of theory of sampling, process analytical technology and NIR calibration model development and possible future work.