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Classification of polymorphic forms of entacapone using vibrational spectroscopy

Entacapone is a known catechol-O-methyl transferase inhibitor used in the treatment of Parkinson's disease [1]. It exists in two stereoisomeric forms E and Z (Fig. 1.). Originally, (E)-isomer was chosen because of a more favourable synthetic route. However, during the crystalization process several polymorhic forms can be isolated according to different conditions (solvents, temperature, etc). Figure 1. (E)- and (Z)- stereoisomers of entacapone Vibrational spectroscopy (IR and Raman) in combination with principal component analysis provide an efficient and reliable procedure for reduction of multidimensional data sets which facilitate analysis. Results obtained from a set of vibrational spectra show that classification of polymorhic forms of entacapone can be carried out using only few principal components. A first two principal components are covering the majority of the variance, thus enabling a significant data-set reduction [1] http://www.fda.gov

Entacapone; vibrational spectroscopy

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