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

项目总结/摘要 mummichog软件最初于2013年发布，作为一种计算方法来匹配模式， 代谢组学数据到已知的生物化学网络，而不需要预先代谢物鉴定。 这种方法能够从非目标数据中快速生成生物学假设，并获得了 相当受欢迎，这也造成了迫切需要升级软件本身。这项建议旨在 添加了丰富的用户界面，更好地支持LC-MS、LCMS/ MS、IMS/MS和GC-MS。 将在概念上实现飞跃，建立一个网络对齐的框架，作为解释代谢组学的工具 通过整合多个层次的信息。新的开发将被集成到XCMS在线， MetaboAnalyst，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.