Chemometric Methods for Spectroscopy-Based Pharmaceutical Analysis

Abstract

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Spectroscopy is widely used to characterize pharmaceutical products or processes, especially due to its desirable characteristics of being rapid, cheap, non-invasive/non-destructive and applicable both off-line and in-/at-/on-line. Spectroscopic techniques produce profiles containing a high amount of information, which can profitably be exploited through the use of multivariate mathematic and statistic (chemometric) techniques. The present paper aims at providing a brief overview of the different chemometric approaches applicable in the context of spectroscopy-based pharmaceutical analysis, discussing both the unsupervised exploration of the collected data and the possibility of building predictive models for both quantitative (calibration) and qualitative (classification) responses.

Keywords

• spectroscopy
• chemometrics and statistics
• component analysis (PCA)
• partial least squares (PLS)
• classification
• partial least squares discriminant analysis (PLS-DA)