autoGCMSDataAnal

autoGCMSDataAnal automates analysis of gas chromatography–mass spectrometry (GC-MS) data to detect and resolve TIC peaks, correct time shifts, register components, and support statistical analysis and compound identification for untargeted metabolomics.

Key Features:

• Automatic TIC peak detection and component resolution: Automatically detects total ion chromatogram (TIC) peaks and resolves components within complex GC-MS datasets.
• Time-shift correction and component registration: Applies a time-shift correction algorithm and registers chromatographic components across runs to align peaks.
• Statistical analysis and compound identification from original GC-MS data files: Performs statistical analysis and compound identification directly from original GC-MS data files.
• Validation on standards and plant samples: Validated using standard compounds and complex plant samples and reported to be comparable with state-of-the-art methods.

Scientific Applications:

• Untargeted metabolomics: Analysis and comparison of metabolic profiles from GC-MS data, including plant metabolome studies and comparisons with standard compounds.

Methodology:

Accepts original GC-MS data files and performs TIC peak detection, component resolution, time-shift correction, component registration, statistical analysis, and compound identification.