Metabolomic analysis and visualization engine for LC-MS data.

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.

通过液相色谱 - 高分辨率质谱进行的代谢组学分析会产生包含数千个由代谢物、碎片、同位素和加合物所产生的特征的数据集。在此我们描述一个软件包，即代谢组学分析与可视化引擎（MAVEN），其设计用于对液相色谱 - 质谱数据进行高效的交互式分析，包括在存在同位素标记的情况下。该软件包含用于数据分析过程各个方面的工具，从特征提取到基于通路的图形数据展示。为了促进数据验证，一种机器学习算法自动评估峰质量。用户主要以提取离子色谱图的形式与原始数据进行交互，这些色谱图上显示有叠加的圆圈以指示峰质量，以及未标记和同位素标记的代谢物形式的峰强度柱状图。基于点击的导航可获取其他信息，例如特定同位素形式的原始数据或在不同条件下有显著变化的代谢物的原始数据。快速的数据处理算法实现了几乎无延迟的浏览。下拉菜单提供用于将数据叠加到通路图上的工具。这些工具能够使一系列通路图产生动画效果，例如，展示标记形式在代谢网络中的传播。MAVEN在http://maven.princeton.edu以开源许可证发布。