spectral-metadata-integration - Integrate MS2 spectra with feature groups in DDA LC-MS
Extract, consolidate, and annotate MS2 spectra with isotopic relationships and adduct information across grouped feature ions in DDA LC-MS workflows.
Tags
Updated: 2026-09-18Capabilities
Typical Inputs
Typical Outputs
What this skill does
- Retrieve MS2 scans from raw data
- Select representative MS2 spectra
- Annotate spectral metadata
- Export structured spectral output
Inputs
- Feature-grouped LC-MS data
- Raw mzML files
- Processed spectral index
Outputs
- Consolidated MS2 spectra per feature group
- Annotated spectral metadata
- Structured output files
Requirements
- DDA LC-MS acquisition mode
- Centroided single-polarity mzML files
- Prior completed feature grouping