Application of calibration chemometrics methods and multivariate curve resolution in Raman spectroscopy for qualitative, quantitative and polymorphism analyses in medicines

Abstract

Raman spectroscopy present high chemical selectivity, which greatly promotes the application of curve resolution methods allowing the simultaneous quantification/qualification of excipients and active pharmaceutical ingredients (APIs) in medicines. When compared with the High Performance Liquid Chromatography, Raman spectroscopy shows analytical advantages such as high speed, low cost and no waste generation. The aim of this project will be developing of analytical methods for quantification/qualification of API, excipients and polymorphs using Raman spectroscopy. Chemometric calibration techniques such as interval Partial Least Squares, Principal Component Regression (PCR and iPLS, respectively) and Multivariate Curve Resolution by Alternating Least Squares (MCR-ALS) will be evaluated. It will be performed three experimental conditions: simultaneous quantification of excipients and API by using direct spectral deconvolution; simultaneous quantification of excipients and API by using of mixture experimental design for calibration and; quantification of synthetic mixtures of API polymorphs. Raman spectroscopy and chemometric techniques allow for technological advancement in the quality control of pharmaceuticals company, so partnerships will be sought. This project aims to get necessary structure to initiate the activities of the new research group entitled "Laboratory of Chemometrics - Labqui" located in the Department of Chemistry of Federal University of São Carlos. (AU)