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Comparison of different chemometric and analytical methods for the prediction of particle size distribution in pharmaceutical powders

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Abstract

This work compares the estimation of the particle size distribution of a pharmaceutical powder using near-infrared spectroscopy (NIRS), powder flowability properties, and components concentration. The estimations were made by considering the former data blocks separately and together using a multi-block approach. The powders were based on a formulation of paracetamol as the pharmaceutical active ingredient. The reference method used to determine particle size distribution was sieving. Partial least squares methods were used to estimate the multivariate regression models, and the results were compared in terms of figures of merit. It was shown that the partial least squares methods gave similar prediction errors. Regarding the data blocks used, the NIRS block was proven the most advantageous to estimate the particle size distribution. The prediction error of the NIRS block was similar to the other data blocks with additional advantages such as less generalization problems and the possibility of its use to predict additional physical and chemical properties with an improvement to analysis time. The multi-block approach produced the worst results but nevertheless allowed a deeper understanding of the individual contributions of the data blocks in the prediction of the particle size distribution.

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Acknowledgements

Mafalda C. Sarraguça acknowledges the financial support from the Fundação para a Ciência e Tecnologia (FCT), Portugal (Ph.D. grant, ref SFRH/BD/32614/2006). Ana V. Cruz acknowledges the support from the Fundação para a Ciência e Tecnologia (FCT), Portugal, through a pre-graduation grant (FCT/CEQUP/GABAI-8/2008).

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Authors and Affiliations

  1. REQUIMTE, Departamento de Química, Faculdade de Farmácia, Universidade do Porto, R. Aníbal Cunha, no. 164, 4099-030, Porto, Portugal

    Mafalda C. Sarraguça, Ana V. Cruz & João A. Lopes

  2. Serviço de Tecnologia Farmacêutica, Universidade do Porto, R. Aníbal Cunha, no. 164, 4099-030, Porto, Portugal

    Helena R. Amaral & Paulo C. Costa

Authors
  1. Mafalda C. Sarraguça
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  2. Ana V. Cruz
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  3. Helena R. Amaral
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  4. Paulo C. Costa
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  5. João A. Lopes
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Corresponding author

Correspondence to João A. Lopes.

Additional information

Published in the special issue Chemometrics (VII Colloquium Chemiometricum Mediterraneum) with Guest Editors Marcelo Blanco, Juan M. Bosque-Sendra, and Luis Cuadros-Rodríguez

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Sarraguça, M.C., Cruz, A.V., Amaral, H.R. et al. Comparison of different chemometric and analytical methods for the prediction of particle size distribution in pharmaceutical powders. Anal Bioanal Chem 399, 2137–2147 (2011). https://doi.org/10.1007/s00216-010-4230-6

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  • DOI: https://doi.org/10.1007/s00216-010-4230-6

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