AssayR

AssayR performs targeted quantification and isotopologue analysis of metabolites from high-resolution LC-MS datasets to support metabolic and stable isotope tracer studies.

Key Features:

• Targeted Metabolite Analysis: Focuses on targeted assays for precise detection and quantification of specified metabolites in LC-MS data.
• High Resolution and Accuracy: Leverages high-resolution mass spectrometers such as time-of-flight (TOF) and Orbitrap to distinguish isotopologues containing stable isotopes (e.g., ^13C, ^15N).
• Iterative Peak-Detection Algorithm: Uses a tailored, iterative peak-detection algorithm to refine identification and quantification of targeted metabolites.
• Automated Isotopologue Integration: Automatically integrates peak areas for all isotopologues to enable quantitative isotopologue distributions.
• Comprehensive Data Output: Produces Extracted Ion Chromatograms (EICs), absolute and relative stacked representations of isotopologue distributions, and exports results as .csv files.
• Vendor-Independent: Operates across mass spectrometry platforms without dependence on specific instrument vendors.

Scientific Applications:

• Metabolic Flux Analysis: Enables quantification of isotopologue distributions for studies using stable isotope tracers in flux analysis.
• Metabolic Pathway Characterization: Supports detailed studies of metabolic pathways and their regulation under various physiological conditions by discriminating isotopologues.
• Metabolic Engineering: Facilitates targeted measurement of metabolites and labeling patterns relevant to engineering metabolic pathways.
• Systems Biology: Provides quantitative isotopologue data for integration with systems biology models.
• Pharmacokinetics and Drug Metabolism: Supports analysis of metabolite labeling and dynamics relevant to pharmacokinetics and drug metabolism.

Methodology:

Processes wide-scan LC-MS datasets with a tailored, iterative peak-detection algorithm that refines identification and quantification of targeted metabolites, integrates peak areas for all isotopologues, and generates EICs, absolute/relative isotopologue distributions, and .csv outputs.