ms1-feature-extraction - Prioritize LC-HRMS features using MS1 chemical predictors
Extracts and integrates MS1 chemical predictors to compute proximity scores and prioritize candidate compounds in LC-HRMS suspect screening workflows.
Tags
Updated: 2026-09-18Capabilities
Typical Inputs
Typical Outputs
What this skill does
- Compute mass error distance scores
- Calculate retention time proximity
- Match theoretical isotopic patterns
- Identify neutral loss fragments
- Combine scores via weighted ensemble
- Rank candidates by proximity score
Inputs
- LC-HRMS feature table
- Suspect compound database
- Mass error tolerance
- Retention time deviation window
- Component weights for scoring
Outputs
- Feature-suspect proximity scores
- Ranked candidate compound list
- Filtered prioritized compound assignments
Requirements
- Scannotation software
- Windows 10 or Windows virtual machine