Mummichog 3, aligning mass spectrometry data to biological networks

摘要 Mummichog软件最初是在2013年发布的，作为一种匹配的计算方法 将代谢组学数据中的模式传输到已知的生化网络，而无需预先 代谢物鉴定。这种方法能够从以下方面快速生成生物学假设 无针对性的数据，并获得了相当大的人气，这也产生了迫切的升级需求 软件本身。该方案旨在增加丰富的用户界面，并更好地支持LC-MS、LC-MS MS/MS、IMS/MS和GC-MS。此外，这项工作将实现概念上的飞跃，建立一个 网络比对框架作为一种工具，通过集成多个 层层信息。新的开发将被整合到XCMS Online和MetabAnalyst中， 并将作为模块化软件工具免费提供。

Abstract The mummichog software was initially published in 2013, as a computational approach to match patterns in metabolomics data to known biochemical networks, without the requirement of upfront metabolite identification. This approach enables rapid generation of biological hypotheses from untargeted data, and has gained considerable popularity, which also creates urgent needs to upgrade the software itself. This proposal aims to add a rich user interface, and better support of LC-MS, LC- MS/MS, IMS/MS and GC-MS. Furthermore, this work will make a conceptual leap to establish a framework of network alignment as a vehicle to interpret metabolomics data by integrating multiple layers of information. The new development will be integrated into XCMS Online and MetaboAnalyst, and will be made freely available as modular software tools.