Published by NDF staff 15th May, 2024
Alexander Angeloski from the National Deuteration Facility and Thomas Lockwood from the University of Technology Sydney have developed a new software tool to enable the routine determination of deuterium content in deuterated molecules using mass spectrometry data.
DGet! is the first readily available application to determine the deuterium content of small molecules using mass spectra. DGet! is freely available at https://dget.app.
The software automatically determines the percentage deuteration and distribution of partially deuterated isotopologue species using only input of the mass spectrum and the expected molecular formula. These results are critical for any deuterium chemistry.
The deuteration percentage is recovered from a complex mass spectra envelope containing peaks from all possible deuterated species in seconds.
The paper describing the software and its application has recently been published in the Journal of Cheminformatics.
Reference: Lockwood, T.E., Angeloski, A. DGet! An open source deuteration calculator for mass spectrometry data. J Cheminform 16, 36 (2024). https://doi.org/10.1186/s13321-024-00828-x