meRgeION

meRgeION processes small-molecule LC-MS/MS data to build searchable spectral databases, perform automated structural elucidation from MS/MS spectra, and generate molecular networks for system-level interpretation of chemical space.

Key Features:

• Spectral Database Building: Creates spectral databases from LC-MS/MS data to organize and convert raw MS/MS spectra into information-rich resources.
• Automated Structural Elucidation: Applies algorithms to support automated structural elucidation of compounds using tandem mass spectrometry (MS/MS) data.
• Molecular Networking: Constructs molecular networks to visualize relationships and global chemical space within LC-MS/MS datasets.
• Modular Pipeline: Implements a modular R-based pipeline that allows combination of diverse algorithms and tuning parameters for customized data processing.

Scientific Applications:

• Pharmaceutical Research: Annotates drug-related metabolites in nontargeted metabolomics datasets and supports analysis relevant to forced degradation studies.
• Metabolomics: Enables annotation of metabolites from published nontargeted metabolomics datasets using integrated spectral databases and MS/MS-based identification strategies.

Methodology:

Employs a combination of diverse tuning parameters and algorithms within an R-based framework with a modular design to enable configurable MS/MS data processing and analysis.