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Issue 18, 2019
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Chemometric analysis of enantioselective Raman spectroscopy data enables enantiomeric ratio determination

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Abstract

In-line determination of the enantiomeric ratio is still a challenge in process analytical technology (PAT). This study combines enantioselective Raman (esR) spectroscopy with partial least-squares regression (PLSR) to determine the enantiomeric fraction of the chiral molecule (5,6)-diphenyl-morpholin-2-one diluted in dimethyl sulfoxide (DMSO) as a proof-of-concept. Morpholinone derivates are potential candidates for pharmaceutical applications. The PLS weights were carefully analyzed in order to avoid misleading regression results, e.g. caused by sample impurities. A suitable PLSR model was found with two components and it was validated by a leave-one-out cross-validation. The enantiomeric fraction ef(+) could be calculated with deviations from the prepared ef(+) in the range of −0.031 and +0.052 from the esR spectra recorded at a half-wave retarder angle of 30.0°.

Graphical abstract: Chemometric analysis of enantioselective Raman spectroscopy data enables enantiomeric ratio determination

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Publication details

The article was received on 30 Jun 2019, accepted on 10 Aug 2019 and first published on 12 Aug 2019


Article type: Communication
DOI: 10.1039/C9AN01205B
Analyst, 2019,144, 5368-5372

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    Chemometric analysis of enantioselective Raman spectroscopy data enables enantiomeric ratio determination

    C. C. Rullich and J. Kiefer, Analyst, 2019, 144, 5368
    DOI: 10.1039/C9AN01205B

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