MetaboliteDetector

MetaboliteDetector performs automated processing and analysis of GC/MS-based metabolomics data to detect and identify metabolites, determine quantification ions, integrate peaks, match spectra to reference libraries, perform PCA-based multivariate analysis, and export results as tab-delimited tables.

Key Features:

• Automated metabolite detection and identification: Detects potential metabolites from raw GC/MS data using targeted or nontargeted comparative analysis approaches.
• Quantification ion determination: Automatically determines appropriate quantification ions for detected metabolites.
• Peak integration: Integrates single ion peaks for quantification from profile mass data.
• Spectral matching against reference libraries: Compares recorded mass spectra and identified metabolite spectra to corresponding reference spectra from a library.
• Multivariate analysis (PCA): Performs principal component analysis for multivariate visualization and interpretation of complex datasets.
• High-resolution data compatibility: Operates with highly resolved profile mass data from GC/MS experiments.
• Export to tab-delimited tables: Exports analysis results to tab-delimited files for downstream processing.

Scientific Applications:

• Large-scale comparative metabolomics: Enables comparative analyses across high-throughput GC/MS metabolomics experiments.
• Targeted and nontargeted studies: Supports both targeted and nontargeted experimental designs for metabolite profiling.
• Method demonstration on experimental datasets: Has been applied to the analysis of two experimental metabolomics datasets to demonstrate functionality.

Methodology:

Automated detection and identification start from raw MS data; single ion peaks are integrated and quantification ions are determined automatically.