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Resolving Water, Proteins, and Lipids from In Vivo Confocal Raman Spectra of Stratum Corneum through a Chemometric Approach
Published on: September 26, 2019
Chemometric analysis of enantioselective Raman spectroscopy data enables enantiomeric ratio determination
Claudia C Rullich1, Johannes Kiefer2
1Technische Thermodynamik, Universität Bremen, Badgasteiner Str. 1, 28359 Bremen, Germany. jkiefer@uni-bremen.de.
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°.
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