Sirius

Sirius infers molecular sum formulas of unknown metabolites from high-resolution mass spectrometry by analyzing mass and natural isotopic distributions to support metabolomics and metabolic pathway analysis.

Key Features:

• Sum formula determination: Determines molecular sum formulas based on measured mass and natural isotopic distribution.
• Isotope pattern analysis: Analyzes measured isotope patterns obtained from high-resolution mass spectrometers.
• Pattern matching: Matches observed isotope patterns against candidate molecules to identify best-fitting formulas.
• Computational efficiency: Uses a computationally efficient method to search and rank candidate sum formulas.
• TOF MS compatibility: Leverages orthogonal time-of-flight (TOF) high-resolution mass spectrometry for high-accuracy identification.
• Performance validation: Validated on experimental data with correct sum-formula identification for over 90% of molecules up to 1000 Da.
• Structure narrowing: Narrows down potential molecular structures from large candidate sets to manageable subsets.

Scientific Applications:

• Metabolite identification in metabolomics: Assigns sum formulas to unknown metabolites in metabolomics studies.
• Metabolic pathway elucidation: Supports elucidation of metabolic pathways and functions by providing molecular formula information.
• Cellular process analysis: Facilitates analysis of cellular processes by enabling identification of metabolites involved in biological activities.

Methodology:

Analyzes measured isotope patterns from high-resolution (orthogonal TOF) mass spectrometers, determines sum formulas from mass and natural isotopic distribution, and matches isotope patterns to candidate molecules using a computationally efficient algorithm.