patRoon

patRoon performs mass spectrometry-based non-target analysis to detect, screen, and annotate unknown and emerging chemicals in complex environmental samples.

Key Features:

• R-based implementation: Implemented in R to integrate with R workflows and analysis packages.
• Comprehensive workflow integration: Harmonizes multiple feature-finding and processing algorithms into a unified workflow for consistent evaluation.
• Automated data processing: Provides automated processing and computational optimization to reduce runtime for large mass spectrometry datasets.
• Algorithm flexibility: Supports combining and evaluating multiple algorithms for feature finding, demonstrated using three commonly employed algorithms.
• Complex-sample handling: Enables simultaneous screening and identification of numerous chemicals in highly complex environmental samples.

Scientific Applications:

• Environmental non-target screening: Applied to non-target screening of environmental samples using mass spectrometry.
• Unknown compound identification: Facilitates annotation, prioritization, and tentative identification of unknown and emerging contaminants.
• Pollution and exposure assessment: Supports monitoring and assessment of pollution, chemical exposure, and ecosystem health.
• Drinking water treatment analysis: Used to analyze samples from drinking water treatment plant studies for comprehensive chemical screening.

Methodology:

Implements an R-based workflow that integrates and harmonizes multiple feature-finding algorithms and applies automated data processing with computational optimization to reduce runtime.