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Purpose <p>This study evaluates an integrated analytical framework combining attenuated total reflectance Fourier transform infrared (ATR-FTIR) spectroscopy, energy dispersive X-ray spectroscopy (EDS), and multivariate chemometrics for the identification and discrimination of structurally diverse pharmaceutical standards, addressing the need for rapid, non-destructive pharmaceutical quality control tools.</p> Methods <p>Seven pharmaceutical compounds, three anticancer agents (capecitabine, 6-mercaptopurine, pemetrexed) and four cephalosporin antibiotics (cephalexin, cefotaxime, cefuroxime, ceftazidime), were characterized by ATR-FTIR spectroscopy (4000–500&#xa0;cm<sup>–1</sup>) and EDS elemental analysis. Principal component analysis (PCA) and hierarchical cluster analysis (HCA) with Ward’s minimum variance linkage were applied to the preprocessed spectral data using MATLAB R2025b.</p> Results <p>ATR-FTIR spectral match scores ranged from 84.59 to 96.15% against reference standards. EDS independently confirmed compound identity through quantitative heteroatom profiling; sulfur distinguished 6-mercaptopurine (48.84 wt%), fluorine was detected in capecitabine (5.47 wt%) and cefuroxime (5.27 wt%), and sodium reflected the salt forms of pemetrexed, cefotaxime, and ceftazidime. PCA resolved all seven compounds using two principal components accounting for 63.96% of total spectral variance, with discrimination driven by carbonyl, C = N, and C–S stretching modes in the 1800–500&#xa0;cm<sup>–1</sup> fingerprint region. HCA produced a dendrogram in which all compounds were individually resolved, with cross-class clustering revealing that spectral similarity reflects structural rather than pharmacological relationships.</p> Conclusion <p>This is the first study to integrate ATR-FTIR, EDS, and multivariate chemometrics as a unified identification framework for structurally diverse pharmaceutical standards. The results demonstrate broad applicability for pharmaceutical quality control workflows and highlight that chemometric outputs must be interpreted in structural rather than therapeutic terms.</p>

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Identification and Discrimination of Anticancer Agents and Cephalosporin Antibiotics via Integrated ATR-FTIR Spectroscopy, EDS Elemental Analysis, and Multivariate Chemometrics

  • 期刊论文

  • 发表日期：

    2026年7月22日

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  • Zehra Üstün,
  • Nuray Kutu

摘要

Purpose

This study evaluates an integrated analytical framework combining attenuated total reflectance Fourier transform infrared (ATR-FTIR) spectroscopy, energy dispersive X-ray spectroscopy (EDS), and multivariate chemometrics for the identification and discrimination of structurally diverse pharmaceutical standards, addressing the need for rapid, non-destructive pharmaceutical quality control tools.

Methods

Seven pharmaceutical compounds, three anticancer agents (capecitabine, 6-mercaptopurine, pemetrexed) and four cephalosporin antibiotics (cephalexin, cefotaxime, cefuroxime, ceftazidime), were characterized by ATR-FTIR spectroscopy (4000–500 cm–1) and EDS elemental analysis. Principal component analysis (PCA) and hierarchical cluster analysis (HCA) with Ward’s minimum variance linkage were applied to the preprocessed spectral data using MATLAB R2025b.

Results

ATR-FTIR spectral match scores ranged from 84.59 to 96.15% against reference standards. EDS independently confirmed compound identity through quantitative heteroatom profiling; sulfur distinguished 6-mercaptopurine (48.84 wt%), fluorine was detected in capecitabine (5.47 wt%) and cefuroxime (5.27 wt%), and sodium reflected the salt forms of pemetrexed, cefotaxime, and ceftazidime. PCA resolved all seven compounds using two principal components accounting for 63.96% of total spectral variance, with discrimination driven by carbonyl, C = N, and C–S stretching modes in the 1800–500 cm–1 fingerprint region. HCA produced a dendrogram in which all compounds were individually resolved, with cross-class clustering revealing that spectral similarity reflects structural rather than pharmacological relationships.

Conclusion

This is the first study to integrate ATR-FTIR, EDS, and multivariate chemometrics as a unified identification framework for structurally diverse pharmaceutical standards. The results demonstrate broad applicability for pharmaceutical quality control workflows and highlight that chemometric outputs must be interpreted in structural rather than therapeutic terms.