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

Mummichog 3，将质谱数据与生物网络对齐 - 中性损失

• 批准号: 10397317
• 负责人: Shuzhao Li
• 金额: $ 11.02万
• 依托单位: JACKSON LABORATORY
• 依托单位国家: 美国
• 财政年份: 2018
• 资助国家: 美国
• 起止时间: 2018-09-06 至 2023-08-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/10397317
• 关键词: Biochemical; Biological; Chemicals; Computer software; Data; Databases; Development; Fundulus heteroclitus; Generations; Ions; Lipids; Mass Fragmentography; Mass Spectrum Analysis; Molecular; Paper; Pattern; Pharmacology; Proteomics; Publishing; Research Personnel; Resources; Software Tools; Structure; Sulfate; Work; base; design; metabolomics; small molecule; small molecule libraries; tandem mass spectrometry; working group

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.

项目概要/摘要 mummichog 软件最初于 2013 年发布，作为一种匹配模式的计算方法 将代谢组学数据传输到已知的生化网络，无需预先进行代谢物鉴定。 这种方法能够从非目标数据快速生成生物学假设，并获得了 相当大的受欢迎度，这也产生了软件本身升级的迫切需求。该提案旨在 添加丰富的用户界面，更好地支持LC-MS、LCMS/MS、IMS/MS和GC-MS。此外，这项工作 将实现概念上的飞跃，建立网络对齐框架作为解释代谢组学的工具 通过整合多层信息来获取数据。新开发将集成到 XCMS Online 和 MetaboAnalyst，并将作为模块化软件工具免费提供。