metaMS

metaMS processes and annotates gas chromatography–mass spectrometry (GC-MS) data for untargeted metabolomics, enabling identification and relative quantification of volatile and chemically derivatized metabolites.

Key Features:

• High-Throughput Data Processing: Processes large-scale GC-MS datasets suitable for high-throughput metabolomic studies.
• Rapid Annotation: Performs fast compound annotation using in-house databases.
• Database Support: Supports creation and validation of custom databases for compound identification.
• Volatile and Derivatized Compound Handling: Handles volatile compounds and metabolites rendered volatile by chemical derivatization.
• Output Tables: Generates tables summarizing relative concentrations of identified compounds and unknowns across all analyzed samples.
• Implementation in R: Implemented in the R programming language.

Scientific Applications:

• Untargeted Metabolomics: Processing and annotation of untargeted GC-MS metabolomics datasets for comprehensive metabolite profiling.
• Volatile Metabolite Analysis: Identification and relative quantification of volatile and chemically derivatized metabolites in biological samples.
• Cross-Instrument Large-Scale Studies: Integration and comparative analysis of GC-MS data generated on different instruments in large-scale projects.

Methodology:

Implemented in R; performs rapid annotation using in-house databases; supports creation and validation of custom databases; and outputs tables of relative concentrations for identified compounds and unknowns.