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Shinyscreen: mass spectrometry data inspection and quality checking utility.
Todor Kondić1, Anjana Elapavalore2, Jessy Krier1
1Luxembourg Centre for Systems Biomedicine (LCSB), University of Luxembourg, 6 Avenue du Swing, 4367, Belvaux, Luxembourg.
Journal of Cheminformatics
|June 20, 2025
Summary
Shinyscreen is an open-source R package and web application for high-resolution mass spectrometry data quality control. It supports various screening methods and deployment options, aiding environmental research and education.
Area of Science:
- Analytical Chemistry
- Bioinformatics
- Computational Science
Background:
- High-resolution mass spectrometry (HRMS) generates vast amounts of data, necessitating efficient quality assessment.
- Existing tools may lack flexibility or vendor independence for comprehensive data curation.
Purpose of the Study:
- To introduce Shinyscreen, a versatile R package and Shiny application for HRMS data exploration and quality control.
- To provide a flexible, open-source solution adaptable to target, suspect, and non-target screening workflows.
Main Methods:
- Development of an R package and Shiny web application with a list-based data curation approach.
- Implementation of multiple operational modes: R package, command-line tool, web GUI, and network service.
- Provision of a Docker image for simplified installation and deployment.
Main Results:
- Shinyscreen enables efficient exploration, visualization, and quality assessment of raw HRMS data.
- The application supports both compound list-based and mass list-based screening.
- Demonstrated utility in environmental research, database enrichment, and educational settings.
Conclusions:
- Shinyscreen offers a vendor-independent, cross-platform solution for high-throughput HRMS data prescreening.
- It facilitates data quality control for public data resource submission and educational purposes.
- The open-source nature and flexible deployment options enhance its adoption in diverse analytical workflows.
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