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Determination of the enantiomeric excess of an M3 antagonist drug substance by chemometric analysis of the IR spectra of different guest‐host complexes
Author(s) -
Zhou Lili,
Lin Zhihao,
Welch Christopher J.,
Ge Zhihong,
Ellison Dean
Publication year - 2006
Publication title -
chirality
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.43
H-Index - 77
eISSN - 1520-636X
pISSN - 0899-0042
DOI - 10.1002/chir.20255
Subject(s) - chemistry , enantiomer , infrared spectroscopy , diastereomer , chirality (physics) , enantiomeric excess , attenuated total reflection , diffuse reflectance infrared fourier transform , spectroscopy , analytical chemistry (journal) , chromatography , stereochemistry , organic chemistry , enantioselective synthesis , chiral symmetry breaking , physics , quantum mechanics , photocatalysis , nambu–jona lasinio model , quark , catalysis
A novel approach for the potential on‐line determination of the enantiomeric excess (ee) of an M3 antagonist drug substance combining attenuated total reflectance infrared (ATR‐IR) spectroscopy, guest‐host complexes, and chemometric data analysis is described. Chiral recognition through a formation of diastereomeric complexes was measured by ATR‐IR. Small changes on the IR spectra reflect the interaction between the guest (M3) and host (chiral selector). These changes are measured as a function of M3 enantiomer excess. The standard error of prediction is 1.3 ee%. The prediction results based on the IR method were in good agreement with the gravimetric method. The robustness of the calibration model was evaluated by varying the concentration of the chiral selector, the pH of the solution, and the organic solvents. The stability of the calibration model was also demonstrated through measuring different sets of samples on different days. Chirality, 2006. © 2006 Wiley‐Liss, Inc.