MetCirc

MetCirc aligns and compares MS/MS metabolomics spectra to enable rapid dereplication of known metabolites and structural investigation of unknown compounds across diverse biological samples.

Key Features:

• Alignment and Similarity Scoring: Aligns MS/MS spectra and computes pairwise similarity scores for spectral comparison.
• Dereplication of Known Metabolites: Enables rapid dereplication of known metabolites across samples using MS/MS spectral comparisons.
• Structural Prediction from MS/MS: Supports structural prediction of unknown compounds from MS/MS data.
• Compound-Family Organization: Organizes metabolomics data according to compound familial groupings to reveal chemodiversity patterns.
• Cross-Sample Spectral Comparison: Enables observation of spectral similarities and differences across biological samples.

Scientific Applications:

• Chemodiversity Analysis: Analysis of chemodiversity within and between biological samples.
• Plant Defense Mechanisms: Investigating metabolites involved in plant defense mechanisms.
• Environmental Metabolomics: Characterizing chemical diversity and shared metabolites in environmental metabolomics studies.
• Human Health Studies: Identifying shared and unique metabolites in human health and disease studies.

Methodology:

Computational steps explicitly include alignment of MS/MS spectral data, calculation of pairwise similarity scores, and organization of spectra by compound groupings.