Metabolite Detector

Category Metabolomics/Metabonomics >Metabolic Profiling/Analysis Systems/Tools

Abstract Metabolite Detector is a Qt based software package for the analysis of Gas Chromatography/Mass Spectroscopy (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 metabolomics experiments.

For this purpose, Metabolite Detector features an almost fully automatic data analysis pipeline starting at the raw GC/MS data and ending in a principal component analysis (PCA).

Currently, Metabolite Detector is able to import GC/MS data in NetCDF and FastFlight2 format.

Qt based software package --

Qt is a cross-platform application and User Interface (UI) framework.

Using Qt, you can write web-enabled applications once and deploy them across desktop, mobile and embedded operating systems without rewriting the source code.

NetCDF (network Common Data Form) --

NetCDF (network Common Data Form) is a set of interfaces for array-oriented data access and a freely-distributed collection of data access libraries for C, FORTRAN, C++, Java, and other languages.

The netCDF libraries support a machine-independent format for representing scientific data. Together, the interfaces, libraries, and format support the creation, access, and sharing of scientific data.

Metabolite Detector is a novel software product --

Metabolite Detector is a novel software product especially suited for the analysis of highly resolved and high-throughput based GC/MS data as they accumulate during modern experiments.

The automatic analysis takes GC/MS raw data as input and exports the analysis results to comma separated values (CSV) tables.

In addition to the browsing and visual inspection capabilities of single GC/MS chromatograms, Metabolite Detector allows for the targeted as well as non-targeted analysis of a large number of chromatograms.

All detected compounds are presented in rows with the corresponding single ion chromatographic peak integrals of particular quantification ions located in columns of the result table.

In contrast to time-consuming manually driven analysis pipelines, the application of the manufacturer’s novel software delivers reliable and objective results.

The algorithms used in Metabolite Detector are also applicable for chromatographic data originating from LC/MS.

It is planned to extend the program for this type of analysis in the near future.

Furthermore, the manufacturer would like to extend the import capabilities of Metabolite Detector.

In order to make the algorithmic implementation of Metabolite Detector reusable in other projects, all described algorithms are implemented in an object orientated C++ library.

The manufacturers would like to encourage other developers to participate in this project.

Metabolite Detector provides the following features:

1) Chromatogram compression - Only informative parts of the chromatogram are stored.

The compression algorithm provided typically reduces the amount of hard disk space needed from about 1.6 GB to 50 MB.

2) Peak detection and subsequent chromatogram deconvolution - Metabolite Detector scans all single ion chromatograms (SICs) for peaks and extracts the spectra of potential compounds in an efficient way.

3) 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 National Institute of Standards and Technology (NIST) library can be imported.

4) Chromatogram alignment - If an alkanes 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, Metabolite Detector is able to compensate retention time shifts as they typically occur during automatic injection procedures.

5) Compound integration / quantification - Metabolite Detector 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.

Metabolite Detector documentation --

The manufacturer provides extensive documentation on the entire Metabolite Detector system/process via its Wiki.

System Requirements

The software is implemented in the object orientated language C++ and is freely available for Linux and Windows operating systems.


Manufacturer Web Site Metabolite Detector

Price Freely available under the GNU public license (GPL).

G6G Abstract Number 20771

G6G Manufacturer Number 104348