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

Lockwood, TE; Angeloski, A

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

Lockwood, TE Angeloski, A

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Publisher:: Springer Nature
Publication Type:: Journal Article
Citation:: J Cheminform, 2024, 16, (1), pp. 36
Issue Date:: 2024-03-28

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Field	Value	Language
dc.contributor.author	Lockwood, TE
dc.contributor.author	Angeloski, A
dc.date.accessioned	2024-12-12T00:10:34Z
dc.date.available	2024-03-16
dc.date.available	2024-12-12T00:10:34Z
dc.date.issued	2024-03-28
dc.identifier.citation	J Cheminform, 2024, 16, (1), pp. 36
dc.identifier.issn	1758-2946
dc.identifier.issn	1758-2946
dc.identifier.uri	http://hdl.handle.net/10453/182477
dc.description.abstract	DGet! is an open-source analysis package written in Python for calculating the degree of deuterium enrichment in isotopically labelled molecules using mass spectrometric data. The nuclear properties of deuterium make it a valuable tracer in metabolic studies and an excellent contrast agent in nuclear spectroscopies. Determination of molecular deuteration levels is typically performed using mass spectrometry, however software options to perform these calculations are scarce. The in-house scripts and spreadsheets currently used rarely account for isotopic interferences from 13C or multi-isotopic elements that impact deuteration calculations. DGet! removes isotopic interferences using de-convolution and both the isotopological makeup and overall deuteration level can be accurately recovered. The software is available as command line and web applications that take a molecular formula and mass spectrometry data and output a graphical representation of the degree of deuteration as well as the distribution of partially deuterated analogues. These applications are designed to be easy to use and enable superior characterisation of deuterated molecules for users of all levels of expertise, without the limitations of techniques currently used by the majority of deuteration laboratories and researchers.
dc.format	Electronic
dc.language	eng
dc.publisher	Springer Nature
dc.relation.ispartof	J Cheminform
dc.relation.isbasedon	10.1186/s13321-024-00828-x
dc.rights	info:eu-repo/semantics/openAccess
dc.subject	0303 Macromolecular and Materials Chemistry
dc.subject.classification	3401 Analytical chemistry
dc.subject.classification	3403 Macromolecular and materials chemistry
dc.title	DGet! An open source deuteration calculator for mass spectrometry data.
dc.type	Journal Article
utslib.citation.volume	16
utslib.location.activity	England
utslib.for	0303 Macromolecular and Materials Chemistry
pubs.organisational-group	University of Technology Sydney
pubs.organisational-group	University of Technology Sydney/Faculty of Science
pubs.organisational-group	University of Technology Sydney/Faculty of Science/School of Mathematical and Physical Sciences
utslib.copyright.status	open_access	*
dc.rights.license	This work is licensed under a Creative Commons Attribution 4.0 International License (CC BY 4.0). To view a copy of this license, visit https://creativecommons.org/licenses/by/4.0/
dc.date.updated	2024-12-12T00:10:30Z
pubs.issue	1
pubs.publication-status	Published online
pubs.volume	16
utslib.citation.issue	1

Abstract:

DGet! is an open-source analysis package written in Python for calculating the degree of deuterium enrichment in isotopically labelled molecules using mass spectrometric data. The nuclear properties of deuterium make it a valuable tracer in metabolic studies and an excellent contrast agent in nuclear spectroscopies. Determination of molecular deuteration levels is typically performed using mass spectrometry, however software options to perform these calculations are scarce. The in-house scripts and spreadsheets currently used rarely account for isotopic interferences from 13C or multi-isotopic elements that impact deuteration calculations. DGet! removes isotopic interferences using de-convolution and both the isotopological makeup and overall deuteration level can be accurately recovered. The software is available as command line and web applications that take a molecular formula and mass spectrometry data and output a graphical representation of the degree of deuteration as well as the distribution of partially deuterated analogues. These applications are designed to be easy to use and enable superior characterisation of deuterated molecules for users of all levels of expertise, without the limitations of techniques currently used by the majority of deuteration laboratories and researchers.

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http://hdl.handle.net/10453/182477