DecoMetDIA

DecoMetDIA deconvolves multiplexed SWATH-MS/MS spectra to reconstruct MS2 spectra for untargeted metabolite identification and structural elucidation in SWATH-MS-based metabolomics.

Key Features:

• Deconvolution of multiplexed spectra: It selects multiple model peaks representing coeluted and unresolved chromatographic peaks within fragment ions and decomposes spectra into a linear combination of these model peaks to reconstruct MS2 spectra.
• SWATH-MS compatibility: Designed for SWATH-MS data, which provide comprehensive MS2 acquisition with high quantitative accuracy.
• High coverage and accuracy: Demonstrated ability to reconstruct MS2 spectra across various biological samples with high coverage and accuracy validated by comparison to DDA MS2 spectra.
• Metabolite annotation: Approximately 90% of the deconvolved MS2 spectra were annotated using MetDNA and Sirius.
• Performance versus existing tools: Shows superior performance compared with MS-DIAL, particularly for small polar metabolites.

Scientific Applications:

• SWATH-based untargeted metabolomics: Enables reconstruction of MS2 spectra from multiplexed SWATH acquisitions to support untargeted metabolomic analyses.
• Metabolite identification and structural elucidation: Provides deconvolved MS2 spectra suitable for annotation with MetDNA and Sirius for compound identification and structural inference.
• Metabolic profiling and biomarker discovery: Facilitates detailed metabolic profiling across biological samples to aid biomarker discovery and investigation of metabolic pathways.

Methodology:

The method selects multiple model peaks representing coeluted chromatographic peaks within fragment ions, decomposes multiplexed spectra into a linear combination of these model peaks to reconstruct MS2 spectra, validates reconstructions against DDA MS2 spectra, and annotates spectra using MetDNA and Sirius.