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Determination of Enantiomeric Excess and Diastereomeric Excess via Optical Methods. Application to α-methyl-β-hydroxy-carboxylic acids.

ABSTRACT: Characterization of chiral molecules in solution is paramount for measuring reaction success. However, techniques to distinguish between chiral molecules containing more than one stereocenter through the use of optical techniques remains a challenge. Herein, we report a techique using a series of circular dichroism spectra to train multivariate regression models that are capable of predicting the complete speciation of 3-hydroxy-2-methylbutanoic acid stereoisomers. From this, it is possible to rapidly and accurately determine the enantiomeric excess and diastereomeric excess of the solution without the need for chiral chromatography.

SUBMITTER: Moor SR

PROVIDER: S-EPMC10456989 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature

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Determination of Enantiomeric Excess and Diastereomeric Excess via Optical Methods. Application to α-methyl-β-hydroxy-carboxylic acids.

Moor Sarah R SR Howard James R JR Herrera Brenden T BT McVeigh Matthew S MS Marini Federico F Keatinge-Clay Adrian T AT Anslyn Eric V EV

Organic chemistry frontiers : an international journal of organic chemistry 20230125 6

Characterization of chiral molecules in solution is paramount for measuring reaction success. However, techniques to distinguish between chiral molecules containing more than one stereocenter through the use of optical techniques remains a challenge. Herein, we report a techique using a series of circular dichroism spectra to train multivariate regression models that are capable of predicting the complete speciation of 3-hydroxy-2-methylbutanoic acid stereoisomers. From this, it is possible to r ...[more]

PMID: 37636898

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