R2DGC

R2DGC aligns and matches metabolite peaks from comprehensive two-dimensional gas chromatography-mass spectrometry (GC×GC-MS) datasets to reference standard libraries and prepares data for downstream statistical analysis.

Key Features:

• Retention time and mass spectra alignment: Threshold-free alignment of retention times and mass spectra to align peaks across multiple samples without predefined similarity thresholds.
• Integration with retention time standards: Incorporation of retention time standards to achieve universally reproducible retention time alignment across experiments.
• Common ion filtering: Common ion filtering to remove or focus on specific ions within complex mass spectra.
• Compatibility with multiple peak quantification methods: Support for various peak quantification methods to accommodate different quantification strategies.

Scientific Applications:

• Volatile organic compound analysis: Analysis of volatile organic compounds from GC×GC-MS datasets.
• Metabolomics: Metabolomics studies requiring alignment and identification of metabolites across samples.
• Environmental analysis and chemical profiling: Environmental analysis and detailed chemical profiling of complex mixtures.
• Benchmarking on standards and cell-line datasets: Demonstrated use on controlled mixtures of metabolite standards and datasets derived from cell lines under variable chromatographic conditions.

Methodology:

Alignment uses threshold-free comparison of retention time and mass spectral data, combined with incorporation of retention time standards for reproducible alignment, common ion filtering, and matching of peaks to reference standard libraries.