化学
代谢组学
主成分分析
质谱法
代谢组
软件
质谱
色谱法
可用的
接口(物质)
数据挖掘
图形用户界面
分析化学(期刊)
生物系统
计算机科学
人工智能
操作系统
生物化学
肺表面活性物质
吉布斯等温线
万维网
生物
作者
Karsten Hiller,J. Hangebrauk,Christian Jäger,Jana Spura,Kerstin Schreiber,Dietmar Schomburg
摘要
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 MetaboliteDetector 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.
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