MetaboDirect

MetaboDirect processes and analyzes direct injection Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) metabolomic data to characterize and quantify metabolites in complex environmental, microbiome, and experimental samples.

Key Features:

• Comprehensive analysis: Performs chemodiversity analysis and multivariate statistics on FT-ICR MS-derived molecular data.
• Visualization: Produces Van Krevelen diagrams, elemental composition plots, and molecular class composition plots for interpretation of molecular patterns.
• Automated analysis and plot generation: Executes automated workflows that generate a diverse set of analytical outputs and plots from FT-ICR MS data.
• Biochemical transformation networks: Automatically generates biochemical transformation networks using a mass difference network-based approach to infer metabolite connections.
• Molecular formula assignment integration: Integrates molecular formula assignment into the analysis pipeline for downstream interpretation.
• Scalability: Handles very large FT-ICR MS datasets, including datasets with hundreds of millions of data points.
• Customizable outputs: Allows customization of plots, outputs, and analyses to suit specific research requirements.

Scientific Applications:

• Microbial chemical ecology: Characterizes metabolites that microbes respond to and alter within microbiomes.
• Ecosystem metabolomics: Applies to environmental samples from oceans, soils, human-associated environments, and bioreactors to study chemical composition and function.
• Infection experiments: Supports analysis of marine phage–bacterial infection experiments to reveal metabolomic changes.
• Incubation experiments: Supports analysis of microbiome incubation experiments such as Sphagnum leachate studies to track metabolite dynamics.

Methodology:

Processes and analyzes direct injection FT-ICR MS data with integrated molecular formula assignment, chemodiversity analysis, multivariate statistics, generation of Van Krevelen, elemental composition and molecular class composition plots, and automatic biochemical transformation network construction based on mass differences; designed to operate on very large FT-ICR MS datasets.