Comparison of chemometric methods in the analysis of pharmaceuticals with hyperspectral Raman imaging

Balázs Vajna, Gergö Patyi, Zsombor Nagy, Attila Bódis, Attila Farkas, G. Marosi

Research output: Contribution to journalArticle

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Abstract

Chemical imaging method of vibrational spectroscopy, which provides both spectral and spatial information, creates a three-dimensional (3D) dataset with a huge amount of data. When the components of the sample are unknown or their reference spectra are not available, the classical least squares (CLS) method cannot be applied to create visualized distribution maps. Raman image datasets can be evaluated even in such cases using multivariate (chemometric) methods for extracting the needed hidden information. The capability of chemometrics-assisted Raman mapping is evaluated through the analysis of pharmaceutical tablets (considered as unknown) with the aim of estimating the pure component spectra based on the collected Raman image. Six chemometric methods, namely, principal component analysis (PCA), maximum autocorrelation factors (MAF), sample-sample 2D correlation spectroscopy (SS2D), self-modeling mixture analysis (SMMA), multivariate curve resolution-alternating least squares (MCR-ALS), and positive matrix factorization (PMF), were compared. SMMA was found to be the best choice to determine the number of components. MCR-ALS and PMF provided the pure component spectra with the highest quality. MCR-ALS was found to be superior to PMF in the estimation of Raman scores (which correspond to the concentrations) and yielded almost the same results as CLS (using the real reference spectra). Thus, the combination of Raman mapping and chemometrics could be successfully used to characterize unknown pharmaceuticals, identify their ingredients, and obtain information about their structures. This may be useful in the struggles against illegal and counterfeit products and also in the field of pharmaceutical industry when contaminants are to be identified.

Original languageEnglish
Pages (from-to)1977-1986
Number of pages10
JournalJournal of Raman Spectroscopy
Volume42
Issue number11
DOIs
Publication statusPublished - Nov 15 2011

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Factorization
Drug products
Imaging techniques
Pharmaceutical Preparations
Vibrational spectroscopy
Autocorrelation
Principal component analysis
Tablets
Spectroscopy
Impurities
Industry

Keywords

  • chemometrics
  • hyperspectral
  • imaging
  • micro-Raman
  • pharmaceuticals

ASJC Scopus subject areas

  • Spectroscopy
  • Materials Science(all)

Cite this

Comparison of chemometric methods in the analysis of pharmaceuticals with hyperspectral Raman imaging. / Vajna, Balázs; Patyi, Gergö; Nagy, Zsombor; Bódis, Attila; Farkas, Attila; Marosi, G.

In: Journal of Raman Spectroscopy, Vol. 42, No. 11, 15.11.2011, p. 1977-1986.

Research output: Contribution to journalArticle

Vajna, Balázs ; Patyi, Gergö ; Nagy, Zsombor ; Bódis, Attila ; Farkas, Attila ; Marosi, G. / Comparison of chemometric methods in the analysis of pharmaceuticals with hyperspectral Raman imaging. In: Journal of Raman Spectroscopy. 2011 ; Vol. 42, No. 11. pp. 1977-1986.
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