DGet! An open source deuteration calculator for mass spectrometry data

IF 7.1 2区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Journal of Cheminformatics Pub Date : 2024-03-28 DOI:10.1186/s13321-024-00828-x

Thomas E. Lockwood, Alexander Angeloski

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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.

Graphical Abstract

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DGet！用于质谱数据的开源氘化计算器

DGet! 是一个用 Python 编写的开源分析软件包，用于利用质谱数据计算同位素标记分子中的氘富集程度。氘的核特性使其成为代谢研究中的重要示踪剂和核光谱分析中的绝佳对比剂。分子氘化水平的测定通常使用质谱法，但进行这些计算的软件却很少。目前使用的内部脚本和电子表格很少考虑影响氘化计算的 13C 或多同位素元素的同位素干扰。DGet! 采用去卷积法消除同位素干扰，可以准确地恢复同位素组成和总体氘化水平。该软件以命令行和网络应用程序的形式提供，可获取分子式和质谱数据，并输出氘化程度的图形表示以及部分氘化类似物的分布情况。这些应用软件设计简单易用，能为各种专业水平的用户提供卓越的氘化分子表征功能，而不受目前大多数氘化实验室和研究人员所使用技术的限制。

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来源期刊

Journal of Cheminformatics CHEMISTRY, MULTIDISCIPLINARY-COMPUTER SCIENCE, INFORMATION SYSTEMS

CiteScore

14.10

自引率

7.00%

发文量

审稿时长

3 months

期刊介绍： Journal of Cheminformatics is an open access journal publishing original peer-reviewed research in all aspects of cheminformatics and molecular modelling. Coverage includes, but is not limited to: chemical information systems, software and databases, and molecular modelling, chemical structure representations and their use in structure, substructure, and similarity searching of chemical substance and chemical reaction databases, computer and molecular graphics, computer-aided molecular design, expert systems, QSAR, and data mining techniques.