masstodon: A Tool for Assigning Peaks and Modeling Electron Transfer Reactions in Top-Down Mass Spectrometry
masstodon: A Tool for Assigning Peaks and Modeling Electron Transfer Reactions in Top-Down Mass Spectrometry
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DOI：
10.1021/acs.analchem.8b01479
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发表时间：
2019-02-05
影响因子：
7.4
通讯作者：
Gambin, Anna
中科院分区：
文献类型：
--
作者：
Lacki, Mateusz K.;Lermyte, Frederik;Gambin, Anna
自上而下的质谱方法在描述蛋白质组的努力中变得越来越流行。它们依赖于质谱仪内完整蛋白质离子的碎裂。在现有的裂解方法中，电子转移解离以其精确性和对不同裂解位点的广泛覆盖而闻名。然而，在电子转移解离（ETD）条件下会发生一些副反应，包括非解离电子转移和质子转移反应。评估其程度可以提供更多的洞察反应动力学以及仪器操作。此外，某些反应产物的优先形成可以揭示重要的结构信息。据我们所知，目前还没有能够系统地追踪和分析这些反应产物的工具。在这篇文章中，我们详细介绍了mastodon：一个用于指定峰和解释质谱的计算机程序。除了作为一种通用工具外，mastodon还提供了追踪在ETD条件下发生的反应产物的可能性，并提供了对驱动它们的参数的见解。它在GNU AGPL V3公共许可证下免费提供。
Top-down mass spectrometry methods are becoming continuously more popular in the effort to describe the proteome. They rely on the fragmentation of intact protein ions inside the mass spectrometer. Among the existing fragmentation methods, electron transfer dissociation is known for its precision and wide coverage of different cleavage sites. However, several side reactions can occur under electron transfer dissociation (ETD) conditions, including nondissociative electron transfer and proton transfer reaction. Evaluating their extent can provide more insight into reaction kinetics as well as instrument operation. Furthermore, preferential formation of certain reaction products can reveal important structural information. To the best of our knowledge, there are currently no tools capable of tracing and analyzing the products of these reactions in a systematic way. In this Article, we present in detail masstodon: a computer program for assigning peaks and interpreting mass spectra. Besides being a general purpose tool, masstodon also offers the possibility to trace the products of reactions occurring under ETD conditions and provides insights into the parameters driving them. It is available free of charge under the GNU AGPL V3 public license.