MetMatch

MetMatch performs semi-automated comparison and alignment of LC-HRMS chromatograms to correct m/z and retention time variability in untargeted metabolomics.

Key Features:

• Semi-automated chromatogram alignment: Performs semi-automated comparison and alignment of LC-HRMS chromatograms across different experimental batches or sequences.
• Reference feature list: Uses a reference feature list derived from processed LC-HRMS chromatograms containing m/z values and retention times.
• m/z and retention time correction: Identifies and corrects m/z and retention time shifts across multiple datasets and analytical batches.
• Ion species reconciliation: Recognizes and reconciles different ion species to match corresponding ions and metabolites.
• Data integration: Combines chromatographic peak areas, m/z values, and retention times into a unified data matrix.
• Implementation: Implemented in Java.

Scientific Applications:

• Untargeted metabolomics data alignment: Aligns and compares LC-HRMS data from untargeted metabolomics experiments to mitigate retention time and mass accuracy variability.
• Phenylalanine-derived metabolites in wheat: Applied to LC-HRMS data for phenylalanine-derived metabolites in wheat.
• Detoxification products of T-2 toxin/HT-2 toxin in barley: Applied to LC-HRMS data for detoxification products of T-2 toxin/HT-2 toxin in barley.

Methodology:

Generates a reference feature list from processed LC-HRMS chromatograms (m/z and retention times), performs semi-automated comparison to identify and correct m/z and retention time shifts, recognizes and reconciles ion species, and integrates chromatographic peak areas, m/z values, and retention times into a unified data matrix; implemented in Java.