DGet! An open source deuteration calculator for mass spectrometry data.

Area of Science:

• Analytical Chemistry
• Biochemistry
• Computational Chemistry

Background:

• Deuterium is a valuable tracer in metabolic studies and a contrast agent in nuclear spectroscopies.
• Accurate determination of deuterium enrichment in molecules is crucial for these applications.
• Existing software for calculating molecular deuteration levels using mass spectrometry data is scarce and often fails to account for isotopic interferences.

Purpose of the Study:

• To introduce DGet!, an open-source Python package for calculating the degree of deuterium enrichment in isotopically labeled molecules.
• To address the limitations of current methods by accurately accounting for isotopic interferences from elements like 13C.
• To provide an easy-to-use tool for researchers to characterize deuterated molecules.

Main Methods:

• DGet! utilizes deconvolution algorithms to remove isotopic interferences from mass spectrometry data.
• The package processes molecular formulas and mass spectrometry data.
• It generates graphical representations of deuteration levels and the distribution of partially deuterated analogues.

Main Results:

• DGet! accurately recovers both the isotopological makeup and overall deuteration level of molecules.
• The software effectively removes isotopic interferences from 13C and multi-isotopic elements.
• It provides a superior characterization of deuterated molecules compared to current in-house scripts and spreadsheets.

Conclusions:

• DGet! offers a robust and user-friendly solution for calculating deuterium enrichment from mass spectrometry data.
• The open-source package overcomes limitations of existing methods, enabling more accurate analysis for researchers of all expertise levels.
• DGet! enhances the characterization of deuterated molecules in various scientific applications.