DExSI: Targeted GC-MS Metabolomics

DExSI quantifies isotopologue abundances from gas chromatography-mass spectrometry (GC/MS) data to support stable isotope-directed metabolomics and metabolic flux analysis in microbial, plant, and animal systems.

Key Features:

• Automated Metabolite Annotation: Automates identification and annotation of metabolites from GC/MS data.
• Isotopologue Mass and Abundance Determination: Determines isotopologue mass and positional isotopomer abundances for a broad spectrum of metabolites.
• Natural Isotope Abundance Correction: Corrects for natural isotope abundances to enable accurate isotopologue quantitation.
• High Throughput Analysis Capability: Processes large GC/MS datasets to support high-throughput targeted analyses.
• Versatility with Labelled and Unlabelled Data Sets: Performs targeted quantitation for both 13C/15N-labelled and unlabelled datasets.

Scientific Applications:

• Metabolic Flux Analysis: Provides quantitative isotopologue data for metabolic flux analysis using stable isotope tracers.
• Microbial, Plant, and Animal Metabolism: Applies to studies of metabolism in microbial, plant, and animal cells, including microbial ecology, plant physiology, and animal biology.
• Targeted Metabolite Quantitation: Enables targeted analysis of metabolites to resolve pathway-specific labelling patterns.

Methodology:

Computational methods include automated metabolite annotation, determination of isotopologue mass and positional isotopomer abundances, correction for natural isotope abundances, and targeted quantitation of 13C/15N-labelled and unlabelled GC/MS datasets.