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MetaboliteDetector - Deconvolution and Analysis of GC/MS Data

Thu, 28/06/2018 - 07:12 — admin

MetaboliteDetector is a QT5 based software package for the analysis of GC/MS based metabolomics data. The software is especially intended for the analysis of high resoluted GC/MS chromatograms which accumulate during high throughput based metabolmics experiments. For this purpose, Metabolite Detector features a nearly fully automated data analysis pipeline starting from the raw GC/MS data and ending in a principal component analysis. Currently, Metabolite Detector is able to import GC/MS data in NetCDF and FastFlight format. The software is implemented in the object orientated language C++ and is freely available for Linux operating systems in our download section.

The software provides the following features:

  • Chromatogram compression: only informative parts of the chromatogram are stored. The compression algorithm typically reduces the amount of hard disk space needed from about 1.6 GB to 50 MB.
  • Peak detection and subsequent chromatogram deconvolution: MetaboliteDetector scans all single ion chromatograms (SICs) for peaks and extracts the spectra of potential compounds in an efficient way.
  • Compound identification: Based on a GC/MS reference compound library the program is able to identify the detected compounds. The reference library can be created with the help of Metabolite Detector or an existing NIST library can be imported.
  • Chromatogram alignment: If an alkane mix or a similar mixture is provided by the user the GC/MS chromatograms are adjusted according to the determined Kovats retention index (RI). Furthermore, if an internal standard was used the software is able to compensate for retention time shifts as they typically occur during automatic injection procedures.
  • Compound integration / quantification: MetaboliteDetector detects appropriate quantification ions based on the SIC peak shapes and intensities. The areas of these quantification peaks are automatically determined and presented in a well arranged table.

Reference

Hiller K, Hangebrauk J, Jäger C, Spura J, Schreiber K, Schomburg D., Anal Chem. 2009;81(9):3429-39.
MetaboliteDetector: comprehensive analysis tool for targeted and nontargeted GC/MS based metabolome analysis.
doi: 10.1021/ac802689c [Pubmed]