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Updated: Jul 14, 2026

A Hydrogen-Deuterium Exchange Mass Spectrometry (HDX-MS) Platform for Investigating Peptide Biosynthetic Enzymes
Published on: May 4, 2020
An algorithm for the deconvolution of mass spectroscopic patterns in isotope labeling studies. Evaluation for the
Christian C Gruber1, Gustav Oberdorfer, Constance V Voss
1Institute of Chemistry and Christian Doppler Laboratory for Microwave Chemistry (CDLMC), Karl-Franzens-University Graz, Heinrichstrasse 28, A-8010 Graz, Austria.
Abstract:
An easy to use computerized algorithm for the determination of the amount of each labeled species differing in the number of incorporated isotope labels based on mass spectroscopic data is described and evaluated. Employing this algorithm, the microwave-assisted synthesis of various alpha-labeled deuterium ketones 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 alpha-protons was achieved at 180 degrees C within 40-200 min. Compared to reflux conditions, the microwave-assisted protocol led to a reduction of the required reaction time from 75-94 h to 40-200 min. The alpha-labeled deuterium ketones were reduced by biocatalytic hydrogen transfer to the corresponding enantiopure chiral alcohols and the deconvolution algorithm validated by regression analysis of a mixture of labeled and unlabeled ketones/alcohols.
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