Department of Chemistry and Integrative Genomics, Carl Icahn Laboratory, Princeton, New Jersey 08544, USA.
Anal Chem. 2010 Dec 1;82(23):9818-26. doi: 10.1021/ac1021166. Epub 2010 Nov 4.
Metabolomic analysis by liquid chromatography-high-resolution mass spectrometry results in data sets with thousands of features arising from metabolites, fragments, isotopes, and adducts. Here we describe a software package, Metabolomic Analysis and Visualization ENgine (MAVEN), designed for efficient interactive analysis of LC-MS data, including in the presence of isotope labeling. The software contains tools for all aspects of the data analysis process, from feature extraction to pathway-based graphical data display. To facilitate data validation, a machine learning algorithm automatically assesses peak quality. Users interact with raw data primarily in the form of extracted ion chromatograms, which are displayed with overlaid circles indicating peak quality, and bar graphs of peak intensities for both unlabeled and isotope-labeled metabolite forms. Click-based navigation leads to additional information, such as raw data for specific isotopic forms or for metabolites changing significantly between conditions. Fast data processing algorithms result in nearly delay-free browsing. Drop-down menus provide tools for the overlay of data onto pathway maps. These tools enable animating series of pathway graphs, e.g., to show propagation of labeled forms through a metabolic network. MAVEN is released under an open source license at http://maven.princeton.edu.
基于液相色谱-高分辨质谱的代谢组学分析会产生成千上万的特征数据，这些特征数据来源于代谢物、碎片、同位素和加合物。在这里，我们介绍了一个软件包，即代谢组学分析和可视化引擎（MAVEN），它旨在高效地交互式分析 LC-MS 数据，包括在存在同位素标记的情况下。该软件包含数据分析过程的各个方面的工具，从特征提取到基于途径的图形数据显示。为了便于数据验证，机器学习算法会自动评估峰质量。用户主要以提取离子色谱图的形式与原始数据进行交互，这些色谱图以叠加的圆圈显示峰质量，并以条形图显示未标记和同位素标记代谢物形式的峰强度。基于点击的导航会提供其他信息，例如特定同位素形式或在条件之间变化显著的代谢物的原始数据。快速的数据处理算法可实现几乎无延迟的浏览。下拉菜单提供了将数据叠加到途径图上的工具。这些工具可实现一系列途径图的动画效果，例如，展示标记形式在代谢网络中的传播。MAVEN 以开源许可证的形式在 http://maven.princeton.edu 上发布。
