metabolite-feature-clustering-by-retention-time - Metabolite Feature Clustering by Retention Time
Groups mass spectrometry features derived from the same metabolite using retention time similarity and intensity correlation patterns across samples.
Tags
Updated: 2026-09-21Capabilities
Typical Inputs
Typical Outputs
What this skill does
- Cluster mass spectrometry features
- Calculate retention time similarity
- Compute sample intensity correlations
- Perform hierarchical dendrogram cutting
- Infer metabolite molecular weights
- Export MSP spectral files
Inputs
- XCMS xcmsSet object
- Feature intensity matrix
- Experiment design metadata
Outputs
- RC object
- SpecAbund matrix
- MSP spectral file
- Cluster annotations
Requirements
- R environment
- RAMClustR package
- XCMS package
- dynamicTreeCut package
- InterpretMSSpectrum package