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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得到！用于质谱数据的开源氘化计算器

得到！是一个用 Python 编写的开源分析包，用于使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有价值的示踪剂和核光谱中极好的造影剂。分子氘化水平的测定通常使用质谱法进行，但是执行这些计算的软件选项很少。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。得到！使用反卷积消除同位素干扰，并且可以准确地恢复同位素组成和整体氘化水平。该软件可作为命令行和网络应用程序使用，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。这些应用程序旨在易于使用，并能够为所有专业水平的用户提供氘化分子的卓越表征，而不受大多数​​氘化实验室和研究人员目前使用的技术的限制。