MetiTree

MetiTree organizes and analyzes high-resolution multi-stage mass spectrometry (MS(n)) data to support metabolite identification by representing spectral data as fragmentation trees and enabling comparison with stored MS(n) datasets.

Key Features:

• Data organization and processing: Organizes and processes high-resolution MS(n) spectral data and stores processed results for downstream analysis.
• Visualization capabilities: Provides a spectral tree viewer that presents three interrelated types of MS(n) data—spectral data, fragmentation trees, and fragmentation reactions—together for integrated inspection.
• Data comparison and sharing: Enables comparison of MS(n) data across experiments or datasets and supports matching of fragmentation trees between datasets.
• Internal database for data storage: Stores processed MS(n) data and fragmentation trees in an internal database to search for and match similar fragmentation patterns.

Scientific Applications:

• Metabolite identification: Identification of unknown metabolites from complex biological samples by matching observed MS(n) fragmentation patterns to stored fragmentation trees.
• Metabolic pathway characterization: Annotation of MS(n) fragmentation data to support analysis of metabolic pathways and investigation of metabolic alterations in health and disease.

Methodology:

Organizes spectral data into fragmentation trees, visualizes spectral data, fragmentation trees, and fragmentation reactions with a spectral tree viewer, and stores and searches fragmentation trees in an internal database to match observed fragmentation patterns with known data.