MetaboList

MetaboList annotates metabolites from high-resolution data-independent acquisition (DIA) mass spectrometry by providing computational workflows for processing MS^1 and MS/MS data from multiplexed LC-HRMS experiments.

Key Features:

• Comprehensive DIA data processing workflow: Processes full-scan MS^1 and MS/MS DIA data from multiplexed liquid chromatography high-resolution mass spectrometry (LC-HRMS) experiments.
• Support for multiplexing strategies: Supports analysis strategies for multiplexed DIA datasets across multiplexed LC-HRMS experiments.
• Enhanced MS/MS processing for stepped collision energies: Includes functions to process MS/MS data acquired with stepped collision energies to improve fragmentation-based annotation.
• Performance scoring system: Provides a performance scoring system to assess the quality of metabolite annotations.
• Batch job analysis capability: Enables batch job analysis for high-throughput processing of large metabolomic datasets.

Scientific Applications:

• Biological validation: Applied to human urine, leukemia cell culture, and medium samples acquired on liquid chromatography quadrupole time-of-flight (q-TOF) and quadrupole orbital (q-Orbitrap) instruments.

Methodology:

Processes full-scan MS^1 and MS/MS DIA data from multiplexed LC-HRMS, processes MS/MS from stepped collision energies, computes performance scores for annotations, and supports batch job and recursive retrospective analysis of multiplexed DIA datasets.