Discriminant analysis of atorvastatin calcium trihydrate raw materials from different providers by Raman spectroscopy and X-ray diffraction in conjunction with two-trace two-dimensional correlation
DOI:
https://doi.org/10.20450/mjcce.2026.3446Keywords:
Atorvastatin calcium trihydrate, Raman spectroscopy, X-ray diffraction, two-trace two-dimensional correlation spectroscopyAbstract
Two-trace two-dimensional (2T2D) correlation of Raman spectroscopy and X-ray diffraction data was applied for discriminant analysis of atorvastatin calcium trihydrate raw material samples from two different manufacturers. Single-parameter trace similarity measures, such as cosine distance and Pearson's correlation coefficient, often fail to properly reflect the differences between complex two-dimensional traces containing numerous signals. The discriminant potential of asynchronous 2T2D correlation maps constructed from Raman spectra and X-ray diffraction patterns (XRD) proved exceptional for resolving overlapping bands from multiple species and revealing complementary phase composition information in raw material samples (including active pharmaceutical ingredients – APIs). Under stringent regulatory demands for quality assurance, batch uniformity, and trace impurity detection, this method provides a practical, complementary QC routine that enables rapid polymorph identification. This study demonstrates the application of 2T2D correlation analysis integrated with Raman spectroscopy and XRD as a feasible, complementary method for quality control and assurance of APIs.
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Copyright (c) 2026 Dragana Trajkovikj Terziski, Biljana Pejova, Gjorgji Petrusevski, Ljupco Pejov
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