MARMoSET

MARMoSET extracts publication-ready metadata from Thermo Fisher Scientific RAW mass spectrometry files to support accurate documentation of instrument settings and reproducible reporting.

Key Features:

• Metadata Extraction: Automates extraction of relevant metadata from proprietary Thermo Fisher Scientific RAW files to reduce manual intervention and errors.
• Quality Control Support: Generates accurate and comprehensive metadata documentation to support quality control in MS data reporting.
• Integration with R Package: Integrates with an R package to enable downstream reporting and analysis within the R environment.
• Reduction of Parameter Divergence Risk: Ensures consistent metadata extraction across all files in a dataset to mitigate risks of representing datasets with single-file parameters.

Scientific Applications:

• High-throughput service facilities: Standardizes and automates metadata extraction for facilities and projects handling large numbers of mass spectrometry files.
• Reproducibility and data dissemination: Supports reproducible reporting, transparency, and compliance with repository- and publisher-specific metadata requirements.

Methodology:

Implemented in C# to interact with Thermo Fisher Scientific RAW files and extract metadata aligned with community-, repository-, and publisher-specific reporting standards; includes integration with an R package for reporting and analysis.