MetaboliteDetector: Comprehensive Analysis Tool for Targeted and Nontargeted GC/MS Based Metabolome Analysis
MetaboliteDetector: Comprehensive Analysis Tool for Targeted and Nontargeted GC/MS Based Metabolome Analysis
复制标题
DOI：
10.1021/ac802689c
复制
发表时间：
2009-05-01
影响因子：
7.4
通讯作者：
Schomburg, Dietmar
中科院分区：
文献类型：
--
作者：
Hiller, Karsten;Hangebrauk, Jasper;Schomburg, Dietmar
我们开发了一种新的软件，MetaboliteDetector，用于高效和自动分析GC/MS-based代谢组学数据。从原始的MS数据开始，该程序检测并随后识别潜在的代谢物。此外，可以用靶向或非靶向方法对大量色谱图进行比较分析。MetaboliteDetector自动确定适当的定量离子，并执行单个离子峰的整合。通过主成分分析可以直接将分析结果可视化。从手册开始。输入仅限于绝对必要的参数，该程序也可用于分析高通量数据。然而，MetabotiteDetector直观的图形用户界面还允许对单个GC/MS色谱图进行详细检查，包括单个离子色谱图，记录的质谱，以及鉴定的代谢物光谱与从参考库获得的相应参考光谱相结合。MetaboliteDetector提供了与。高分辨率剖面质量数据。最后，所有分析结果都可以导出到以制表符分隔的表中。通过对两个实验代谢组学数据的分析，证明了MetaboliteDetector的特点。集。MetaboliteDetector根据GNU公共许可证（GPL）在http://metabolitedetector.tu.bs.de上免费提供。
We have developed a new software, MetaboliteDetector, for the efficient and automatic analysis of GC/MS-based metabolomics data. Starting with raw MS data, the program detects and subsequently identifies potential metabolites. Moreover, a comparative analysis of a large number of chromatograms can be performed in either a targeted or nontargeted approach. MetaboliteDetector automatically determines appropriate quantification ions and performs an integration of single ion peaks. The analysis results can directly be visualized with a principal component analysis. Since the manual. input is limited to absolutely necessary parameters, the program is also usable for the analysis of high-throughput data. However, the intuitive graphical user interface of MetabotiteDetector additionally allows for a detailed examination of a single GC/MS chromatogram including single ion chromatograms, recorded mass spectra, and identified metabolite spectra in combination with the corresponding reference spectra obtained from a reference library. MetaboliteDetector offers the ability to operate with. highly resolved profile mass data. Finally, all analysis results can be exported to tab delimited tables. The features of MetaboliteDetector are demonstrated by the analysis of two experimental metabolomics data. sets. MetaboliteDetector is freely available under the GNU public license (GPL) at http://metabolitedetector.tu.bs.de.