Mummichog 3, aligning mass spectrometry data to biological networks

摘要 mummichog软件最初于2013年发布，作为一种计算方法来匹配 将代谢组学数据中的模式与已知的生物化学网络相关联，而不需要预先 代谢物鉴定这种方法能够快速生成生物学假设， 无针对性的数据，并已获得相当大的普及，这也创造了迫切需要升级 软件本身。该提案旨在增加丰富的用户界面，更好地支持LC-MS，LC-MS， MS/MS、IMS/MS和GC-MS，并在概念上实现了一次飞跃， 网络对齐框架作为一种工具，通过整合多种代谢组学数据来解释代谢组学数据 信息层。新的开发将整合到XCMS在线和MetaboAnalyst， 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.