Differential metabolomics software for capillary electrophoresis-mass spectrometry data analysis
Differential metabolomics software for capillary electrophoresis-mass spectrometry data analysis
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DOI：
10.1007/s11306-009-0175-1
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发表时间：
2010-03-01
期刊：
影响因子：
3.6
通讯作者：
Tomita, Masaru
中科院分区：
文献类型：
--
作者：
Sugimoto, Masahiro;Hirayama, Akiyoshi;Tomita, Masaru
在代谢组学中，快速识别多个生物样品之间的定量差异仍然是一个重大挑战。虽然毛细管电泳-质谱（CE-MS）是同时定量带电代谢物的强大工具，但仍然缺乏非常适合分析CE-MS代谢谱的可靠且易于使用的软件。由于运行之间的迁移时间有时变化很大，并且与LC-MS或GC-MS相比，CE-MS数据中的峰形变化更大，因此需要优化的CE-MS软件工具。因此，我们实施了一个名为JDAMP的独立应用程序（用于代谢物谱差异分析的Java应用程序），该应用程序允许用户识别两组之间不同的代谢物。主要功能包括使用原始紧凑文件格式的快速计算模块和文件转换器、基线减法、数据集标准化和对齐、具有匹配代谢物标准品的2D图（m/z和时间轴）可视化，以及检测代谢物之间的显着差异。概况。此外，它具有易于使用的图形用户界面，只需要几个鼠标操作就可以完成分析。该界面还使分析师能够评估半自动过程，并根据输入数据集交互式地调整选项和参数。结果的确认可作为重叠电泳图的列表提供，该列表使用一种新颖的差异评价函数进行排名，该函数考虑了峰大小和失真以及准确差异检测的统计标准。总体而言，JDAMP软件补充了其他代谢组学数据处理工具，并允许轻松快速地检测多个复杂CE-MS图谱之间的显著差异。
In metabolomics, the rapid identification of quantitative differences between multiple biological samples remains a major challenge. While capillary electrophoresis-mass spectrometry (CE-MS) is a powerful tool to simultaneously quantify charged metabolites, reliable and easy-to-use software that is well suited to analyze CE-MS metabolic profiles is still lacking. Optimized software tools for CE-MS are needed because of the sometimes large variation in migration time between runs and the wider variety of peak shapes in CE-MS data compared with LC-MS or GC-MS. Therefore, we implemented a stand-alone application named JDAMP (Java application for Differential Analysis of Metabolite Profiles), which allows users to identify the metabolites that vary between two groups. The main features include fast calculation modules and a file converter using an original compact file format, baseline subtraction, dataset normalization and alignment, visualization on 2D plots (m/z and time axis) with matching metabolite standards, and the detection of significant differences between metabolite profiles. Moreover, it features an easy-to-use graphical user interface that requires only a few mouse-actions to complete the analysis. The interface also enables the analyst to evaluate the semiautomatic processes and interactively tune options and parameters depending on the input datasets. The confirmation of findings is available as a list of overlaid electropherograms, which is ranked using a novel difference-evaluation function that accounts for peak size and distortion as well as statistical criteria for accurate difference-detection. Overall, the JDAMP software complements other metabolomics data processing tools and permits easy and rapid detection of significant differences between multiple complex CE-MS profiles.