A software tool for the alignment of large GC-MS-based metabolite profiling experiments into statistically accessible data matrices. The matrix generation is directed by co-analysis of retention index (RI) marker substances within each chromatogram and the simultaneous in-parallel analysis of mixtures of reference compounds is recommended. In addition, we offer automated extraction of quantitative data from predefined mass fragments, time groups of mass fragments or clusters of intensity-correlated mass fragments. TagFinder is freely available for academic use.
Allows metabolome analysis of large-scale multiple reaction monitoring (MRM) assays. MRMPROBS is a universal program for targeted metabolomics using multiple reaction monitoring (MRM)- or selected reaction monitoring (SRM), as well as SCAN and data independent tandem mass spectrometry (MS/MS) acquisition (DIA) data. The software was developed for metabolomics but can also be applied to lipidomics and proteomics studies.
Allows peak identification, prediction, and data integration of MetAlign results. AIoutput is a non-targeted and targeted analysis software developed for Gas chromatography coupled to mass spectrometry (GC/MS) based metabolomics
Determines isotopologues for a wide variety of metabolites detected by gas chromatography-mass spectrometry (GC-MS). DExSI offers to users automated identification annotation and quantitation of stable-isotope labelled metabolites identifies by GC-MS. This software can detect all isotopomers of multiple metabolites in complex biological mixtures irrespective of variation in the extent of labelling.
A software tool for the efficient and automatic analysis of GC/MS-based metabolomics data. Starting with raw MS data, MetaboliteDetector 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. It 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 is able to import GC/MS data in NetCDF and FastFlight format.
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