ReDU

ReDU enables repository-scale discovery and reanalysis of tandem mass spectrometry (MS/MS) data by aggregating GNPS datasets, standardizing MS/MS spectra and metadata, and supporting multivariate analyses including PCA projections for comparative metabolomics.

Key Features:

• Repository-Scale Access: Provides access to publicly available tandem mass spectrometry (MS/MS) datasets hosted in the Global Natural Product Social Molecular Networking (GNPS) platform.
• Community-Driven / FAIR: Adheres to FAIR principles (Findable, Accessible, Interoperable, Reusable) to enable community-contributed data sharing and reuse.
• Uniform Data Formatting: Standardizes MS/MS spectra and associated metadata formatting across datasets to enable consistent integration and comparison.
• Multivariate Analysis Capabilities: Supports multivariate analyses to compare experimental MS/MS data with public datasets.
• PCA Projection: Provides precalculated PCA score plots derived from public datasets and enables projection of external MS/MS data onto those plots.

Scientific Applications:

• Biomarker Discovery: Enables identification of candidate biomarkers by comparative analysis of experimental MS/MS data against extensive public GNPS datasets.
• Pathway Analysis: Supports exploration of metabolite patterns and relationships relevant to metabolic pathway interpretation.
• Data Validation and Reproducibility: Facilitates reanalysis of existing MS/MS datasets to validate findings and assess reproducibility across studies.

Methodology:

Aggregates GNPS public MS/MS datasets, standardizes MS/MS spectra and metadata formatting, performs multivariate analyses including PCA on public datasets, generates precalculated PCA score plots, and projects external MS/MS datasets onto those precalculated PCA plots.