Rdisop

Rdisop determines sum formulas of unknown metabolites from measured isotope patterns obtained by high-resolution mass spectrometry to support metabolite identification.

Key Features:

• High Precision Mass Spectrometry Integration: Analyzes isotope patterns measured by high-resolution mass spectrometry to inform formula determination.
• Sum Formula Determination: Matches measured isotope patterns with theoretical isotopic distributions to determine candidate sum formulas.
• Computational Efficiency: Employs a computationally efficient algorithm to process high-resolution MS data and identify sum formulas.
• High Accuracy in Identification: Demonstrates over 90% accuracy for molecules up to 1000 Da using orthogonal time-of-flight mass spectrometry.

Scientific Applications:

• Metabolomics: Facilitates comprehensive analysis and characterization of metabolic pathways through accurate sum formula assignment.
• Biomarker Discovery: Aids identification of potential biomarkers by providing precise molecular formula information.
• Drug Development: Supports identification of drug-related metabolites and characterization of pharmacokinetic profiles via formula determination.

Methodology:

Compares measured natural isotope distributions from high-resolution MS against theoretical isotope distributions generated for candidate sum formulas and ranks candidates by goodness of fit.