Principal component analysis to enhance enantioselective Raman spectroscopy

Claudia C. Rullich, Johannes Kiefer*

*Corresponding author for this work

Research output: Contribution to journalArticle

2 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

Cite this

Principal component analysis to enhance enantioselective Raman spectroscopy. / Rullich, Claudia C.; Kiefer, Johannes.

In: Analyst, Vol. 144, No. 6, 21.03.2019, p. 2080-2086.

Research output: Contribution to journalArticle

Rullich, Claudia C. ; Kiefer, Johannes. / Principal component analysis to enhance enantioselective Raman spectroscopy. In: Analyst. 2019 ; Vol. 144, No. 6. pp. 2080-2086.
@article{88b5a4f0d6a54d73891d69e939242d60,
title = "Principal component analysis to enhance enantioselective Raman spectroscopy",
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.",
keywords = "CHIRAL MOLECULES, SPECTRA, DIFFERENTIATION, DISCRIMINATION, PHASE, NMR",
author = "Rullich, {Claudia C.} and Johannes Kiefer",
year = "2019",
month = "3",
day = "21",
doi = "10.1039/c8an01886c",
language = "English",
volume = "144",
pages = "2080--2086",
journal = "Analyst",
issn = "0003-2654",
publisher = "ROYAL SOC CHEMISTRY",
number = "6",

}

TY - JOUR

T1 - Principal component analysis to enhance enantioselective Raman spectroscopy

AU - Rullich, Claudia C.

AU - Kiefer, Johannes

PY - 2019/3/21

Y1 - 2019/3/21

N2 - 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.

AB - 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.

KW - CHIRAL MOLECULES

KW - SPECTRA

KW - DIFFERENTIATION

KW - DISCRIMINATION

KW - PHASE

KW - NMR

UR - http://www.mendeley.com/research/principal-component-analysis-enhance-enantioselective-raman-spectroscopy

U2 - 10.1039/c8an01886c

DO - 10.1039/c8an01886c

M3 - Article

VL - 144

SP - 2080

EP - 2086

JO - Analyst

JF - Analyst

SN - 0003-2654

IS - 6

ER -