pyQms

pyQms performs universal and accurate quantification of mass spectrometry data across proteomics, metabolomics, glycomics, and lipidomics by matching theoretical isotope patterns to measured spectra and accounting for instrument mass accuracy.

Key Features:

• Universal Applicability: Compatible with any labeling strategy and acquisition technique for MS-based experiments.
• Isotope Pattern Matching: Matches theoretical isotope patterns to measured spectra to enhance quantification accuracy and provide quality assessment.
• Instrument Accuracy Integration: Directly incorporates mass spectrometer mass accuracy into pattern matching and scoring.
• Diverse Chemical Formula Handling: Handles diverse chemical formulas of molecules measurable by mass spectrometry, including peptides, metabolites, glycans, and lipids.
• High Throughput and Large-Scale Quantification: Quantifies partially labeled proteomes and supports large-scale, high-throughput analyses.

Scientific Applications:

• Proteomics: Quantitative analysis of peptides and proteins, including partially labeled proteomes, using isotope pattern matching.
• Metabolomics: Quantification of small-molecule metabolites across labeling strategies and acquisition techniques.
• Glycomics: Quantitative analysis of glycans by matching theoretical isotope distributions to experimental spectra.
• Lipidomics: Quantification of lipid species using isotope pattern-based scoring and instrument accuracy integration.

Methodology:

Computationally matches theoretical isotope patterns to measured spectra using isotope pattern matching and incorporates mass spectrometer mass accuracy while supporting diverse chemical formulas and labeling strategies.