TraceMetrix

TraceMetrix enables interactive traceability in metabolomics data analysis by integrating data, software, and process tracking across analytical modules to enhance reproducibility.

Key Features:

• Data Management: Provides a flexible management system for both raw and derived data with comprehensive tracking of file origins and destinations throughout the analysis pipeline.
• Raw Data Preprocessing: Documents software and parameters used for processing raw metabolomics data.
• Data Cleaning: Documents software and parameters used for data cleaning operations.
• Statistical Analysis: Documents software and parameters used for statistical analysis of metabolomics data.
• Functional Analysis: Documents software and parameters used for functional analysis of metabolomics data.
• End-to-End Traceability: Maps upstream and downstream relationships for nearly 19 analytical functions, viewable interactively online or exportable as detailed reports.
• High-Performance Computing Deployment: Deployed on a high-performance computing cluster for efficient batch processing of large-scale datasets.

Scientific Applications:

• Non-Targeted Metabolomics: Demonstrated traceability function to optimize parameter selection and successfully reproduce analysis processes and validate original study findings using a non-targeted metabolomics dataset.
• Reproducibility Enhancement: Integrates traceability across data, software, and processes to significantly enhance reproducibility in metabolomics research.

Methodology:

The platform documents software and parameters used across four key modules: raw data preprocessing, data cleaning, statistical analysis, and functional analysis. Upstream and downstream relationships are mapped for analytical functions to ensure end-to-end traceability.