MassCascade: Visual Programming for LC-MS Data Processing in Metabolomics.
MassCascade: Visual Programming for LC-MS Data Processing in Metabolomics.
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DOI：
10.1002/minf.201400016
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发表时间：
2014-04
影响因子：
3.6
通讯作者：
Steinbeck C
中科院分区：
文献类型：
--
作者：
Beisken S;Earll M;Portwood D;Seymour M;Steinbeck C
液相色谱-质谱联用（LC-MS）常用于研究生物体的小分子补体。几个软件工具通常加入自定义管道，以半自动处理和分析结果数据。Konstanz Information Miner（KNIME）等通用工作流环境通过允许轻松集成不同的工具和脚本，提供了处理LC-MS数据的一体化解决方案的潜力。我们描述了MassCascade及其用于处理LC-MS数据的工作流插件。Java库以模块化的方式集成了常用的算法，从而使其能够作为图形前端的后端。MassCascade中可用的功能已被封装在工作流环境KNIME的插件中，允许与其他提供商的统计工作流节点等组合使用，并使该工具在不了解编程的情况下直观使用。软件的设计保证了高水平的模块化，其中处理功能可以快速替换或连接。MassCascade是代谢组学中LC-MS数据处理的开源库。它通过其KNIME插件拥抱可视化编程的概念，简化了构建复杂工作流的过程。使用开放数据验证文库。
Liquid chromatography coupled to mass spectrometry (LC-MS) is commonly applied to investigate the small molecule complement of organisms. Several software tools are typically joined in custom pipelines to semi-automatically process and analyse the resulting data. General workflow environments like the Konstanz Information Miner (KNIME) offer the potential of an all-in-one solution to process LC-MS data by allowing easy integration of different tools and scripts. We describe MassCascade and its workflow plug-in for processing LC-MS data. The Java library integrates frequently used algorithms in a modular fashion, thus enabling it to serve as back-end for graphical front-ends. The functions available in MassCascade have been encapsulated in a plug-in for the workflow environment KNIME, allowing combined use with e.g. statistical workflow nodes from other providers and making the tool intuitive to use without knowledge of programming. The design of the software guarantees a high level of modularity where processing functions can be quickly replaced or concatenated. MassCascade is an open-source library for LC-MS data processing in metabolomics. It embraces the concept of visual programming through its KNIME plug-in, simplifying the process of building complex workflows. The library was validated using open data.