Principal component analysis to enhance enantioselective Raman spectroscopy

Claudia C. Rullich, Johannes Kiefer*

*Corresponding author for this work

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

Enantioselective Raman (esR) spectroscopy is an innovative technique with a high potential for online process monitoring in chiral media, e.g. in the pharmaceutical industry. A prerequisite for an effective application is to combine the experimental approach with suitable concepts for data analysis. In this work, we present a chemometric approach to analyze the esR spectra recorded in an automatized polarizatio-nresolved Raman set-up. It is demonstrated that the proposed method is capable of distinguishing between the enantiomers of the chiral alcohol 4-methylpentan-2-ol in a fully unsupervised fashion. Furthermore, it is shown that the difficulty of facing only small intensity differences between the esR spectra of the enantiomers can be overcome by feeding difference spectra between the pure enantiomers and the racemate into the principal component analysis (PCA) algorithm. The enantiomers are clearly discriminable along the first principal component.

Original languageEnglish
Pages (from-to)2080-2086
Number of pages7
JournalAnalyst
Volume144
Issue number6
Early online date4 Feb 2019
DOIs
Publication statusPublished - 21 Mar 2019

Keywords

  • CHIRAL MOLECULES
  • SPECTRA
  • DIFFERENTIATION
  • DISCRIMINATION
  • PHASE
  • NMR

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