IsoCor

IsoCor corrects mass spectrometry (MS) data for naturally occurring isotopes to generate corrected isotopologue distributions and mean enrichment values for quantitative isotopic analyses.

Key Features:

• Isotopic correction: Adjusts raw MS mass fractions for naturally occurring isotopes of all elements.
• Tracer purity handling: Accounts for the purity of the isotopic tracer when computing corrections.
• Isotopologue outputs: Produces isotopologue distributions representing relative fractions of molecules differing by isotopic substitutions.
• Mean enrichment calculation: Computes mean enrichment values reflecting average isotopic content within metabolites.
• Resolution support: Applies to both low- and high-resolution MS datasets, including HRMS, with correction of isotopic species resolved from tracer isotopologues.
• Advanced algorithm (v2): Implements a novel correction algorithm to process any chemical species with any isotopic tracer across varying MS resolutions.

Scientific Applications:

• Isotope-resolved metabolomics: Enables accurate correction of labeling data for metabolite isotopologue analysis.
• Systems biology: Provides quantitative isotopic measurements for pathway and flux investigations in systems biology.
• Synthetic biology: Supports quantitative tracer analyses in synthetic biology experiments.
• Metabolic and biochemical studies: Facilitates measurement of tracer incorporation and isotopic enrichment in biochemical processes.

Methodology:

Computationally corrects raw MS data by adjusting mass fractions for naturally occurring isotopes of all elements while accounting for isotopic tracer purity, computes isotopologue distributions and mean enrichment, and applies a novel correction algorithm to handle any chemical species and isotopic tracer across varying MS resolutions including HRMS-resolved isotopic species.