High-throughput hydrogen isotope exchange via transfer deuteration.

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Abstract In recent years, high-throughput experimentation (HTE) has gained significant traction due to the advantages it offers for rapid optimization of reaction conditions. However, there has been little use of deuterium gas in plate format primarily due to practical constraints. We developed a rapid screening protocol based on transfer deuteration conditions with formic acid-d2 as the deuterium source in place of deuterium gas. Here we show that these conditions allow rapid screening of up to 96 hydrogen-isotope-exchange reactions in a controlled and safe manner. In combination with a script, the platform enables fast processing and visualization of analytical data. This ultimately allows for extremely fast screening of conditions for labeling compounds, such as, active pharmaceutical ingredients. Author contributions A. Schick: conceptualisation, data curation, investigation, methodology, validation, visualisation, writing: reviewing and editing. C. Bauer: conceptualisation, data curation, software, supervision, writing: reviewing and editing. T. Slagbrand: conceptualisation, investigation, methodology, writing: reviewing and editing. M. Guerzoni: data curation, investigation, methodology, validation, visualisation, writing: reviewing and editing. M. Johansson: investigation, methodology, writing: reviewing and editing. S. Gahlawat: conceptualisation, software, writing: reviewing and editing. M. Johansson: conceptualisation, investigation, methodology, project administration, writing: reviewing and editing. P.-O. Norrby: conceptualisation, methodology, project administration, supervision, writing: reviewing and editing. C. S. Elmore: conceptualisation, data curation, funding acquisition, methodology, project administration, resources, supervision, writing: review & editing. M. Artelsmair: conceptualisation, data curation, investigation, methodology, project administration, validation, visualization, writing – original draft, writing: reviewing and editing. Acknowledgements Teaghan V. Elmore for reaction assembly and data manipulation. Karin Wiklund, Roger Simonsson, Marie Landergren, and Lee Kingston for synthesis, purification, and NMR analysis of [3H]tolmetin. This project has received funding from the European Union's Horizon 2020 research and innovation program under the Marie Skłodowska-Curie grant agreement no. 101072780 (ISOBIOTICS consortium).

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