Met4DX

Met4DX assembles and quantifies four-dimensional peaks from ion mobility-resolved LC-MS mass spectra to support untargeted metabolomics analyses and the differentiation of co-eluted metabolite isomers.

Key Features:

• Mass spectrum-oriented bottom-up assembly algorithm: Assembles four-dimensional peaks from mass spectra by performing assembly in reverse order relative to the multidimensional separation process.
• End-to-end computational framework: Processes ion mobility-resolved data from peak detection through metabolite identification for untargeted metabolomics.
• Integration of ion mobility with LC-MS: Combines IM and liquid chromatography–mass spectrometry information to increase metabolome coverage and analytical sensitivity for isomer detection.
• Benchmarking-based performance improvements: Demonstrates enhanced coverage, sensitivity, peak fidelity, and quantification precision in benchmarking studies compared with existing tools.
• Differentiation of co-eluted isomers: Detects and discriminates co-eluted metabolite isomers that exhibit minor differences in chromatographic and ion mobility dimensions.

Scientific Applications:

• Untargeted metabolomics: Enables comprehensive profiling of metabolites in complex samples using ion mobility-resolved LC-MS data.
• Metabolite discovery and characterization: Facilitates detection and structural discrimination of metabolites, including isomeric species.
• Metabolic pathway analysis: Supports elucidation of metabolic pathways by improving detection coverage and quantification precision.
• Disease biomarker discovery: Provides higher sensitivity and fidelity for identifying candidate metabolite biomarkers in biological samples.
• Isomer-specific studies: Allows investigation of isomeric variation through combined chromatographic and ion mobility separation information.

Methodology:

Uses a mass spectrum-oriented bottom-up assembly algorithm that assembles four-dimensional peaks from mass spectra in reverse order of the multidimensional separation process and implements an end-to-end pipeline covering peak detection to metabolite identification.