Mummichog 3, aligning mass spectrometry data to biological networks - Neutral Loss

项目摘要/摘要 Mummichog软件最初于2013年发布，作为一种用于匹配模式的计算方法 代谢组学数据到已知的生化网络，而不需要预先鉴定代谢物。 这种方法能够从非目标数据快速生成生物学假说，并已获得 相当受欢迎，这也带来了升级软件本身的迫切需求。这项建议旨在 增加了丰富的用户界面，更好地支持LC-MS、LC-MS/MS、IMS/MS和GC-MS。此外，这项工作 将进行概念上的飞跃，建立一个网络匹配框架，作为解释代谢组学的工具 通过集成多层信息来获取数据。新的开发将整合到XCMS在线和 并将作为模块化软件工具免费提供。

PROJECT SUMMARY / 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, LCMS/ 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.