Model Building Using Linear Free Energy Relationship Parameters-Eliminating Calibration Curves for Optical Analysis of Enantiomeric Excess.
J Am Chem Soc
; 138(26): 8045-7, 2016 07 06.
Article
em En
| MEDLINE
| ID: mdl-27304670
ABSTRACT
Linear free energy relationship (LFER) parameters are routinely used to parametrize physicochemical effects while investigating reaction mechanisms. In this Communication, we describe an alternate application for LFERs training sets for model building in an analytical application. In this study, the sterics, quantified by Charton parameters (Δv), of nine secondary chiral alcohol analytes were correlated to the circular dichroism output from a chiral alcohol optical sensor. To test the validity of the model, the correlative linear model was applied to determine the enantiomeric excess of samples of two alcohols without a priori knowledge of a calibration curve. The error in this method was comparable to those of previous experimental methods (<5%).
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1
Coleções:
01-internacional
Base de dados:
MEDLINE
Tipo de estudo:
Prognostic_studies
Idioma:
En
Ano de publicação:
2016
Tipo de documento:
Article