SimExTargId

SimExTargId performs autonomous analysis and real-time monitoring of untargeted metabolomic LC-MS data to profile small molecules in biofluids.

Key Features:

• Autonomous, multi-threaded workflow: Automates processing from raw LC-MS data through statistical analysis and can operate in an optionally multi-threaded manner.
• Vendor-independent format conversion: Uses ProteoWizard to convert LC-MS data into vendor-independent formats.
• Peak-picking: Performs peak-picking using xcms and CAMERA.
• Pre-processing: Applies MetMSLine-based pre-processing to processed peak data.
• Covariate-based statistical analysis: Implements statistical tools for covariate analysis to identify patterns in metabolomic profiles.
• MS2 target identification: Supports identification of MS2 targets for downstream fragmentation acquisition.
• Targeted metabolite monitoring and instrument quality detection: Performs targeted metabolite tracking and detects instrument drift or errors in real time.
• MS1 profiling support: Enables MS1 profiling of metabolomic data acquired by LC-MS.

Scientific Applications:

• Untargeted metabolomics: Supports untargeted LC-MS workflows for comprehensive small-molecule profiling in biofluids.
• Real-time experimental monitoring: Provides real-time monitoring and quality assessment of LC-MS runs, including detection of instrument drift or errors.
• MS2-driven targeted analyses: Facilitates selection of MS2 targets for targeted fragmentation and follow-up analyses.

Methodology:

Format conversion with ProteoWizard, peak-picking with xcms and CAMERA, MetMSLine-based pre-processing, covariate-based statistical analysis, MS2 target identification and targeted metabolite monitoring are executed within an autonomous, optionally multi-threaded R workflow.