| Abstract
| - An easy to use computerized algorithm for the determination of the amount of each labeled speciesdiffering in the number of incorporated isotope labels based on mass spectroscopic data is described andevaluated. Employing this algorithm, the microwave-assisted synthesis of various α-labeled deuteriumketones via hydrogen−deuterium exchange with deuterium oxide was optimized with respect to time,temperature, and degree of labeling. For thermally stable ketones the exchange of α-protons was achievedat 180 °C within 40−200 min. Compared to reflux conditions, the microwave-assisted protocol led to areduction of the required reaction time from 75−94 h to 40−200 min. The α-labeled deuterium ketoneswere reduced by biocatalytic hydrogen transfer to the corresponding enantiopure chiral alcohols and thedeconvolution algorithm validated by regression analysis of a mixture of labeled and unlabeled ketones/alcohols.
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