I’ve developed a Galaxy wrapper for the Bioconductor XCMS CentWave algorithm that enables peak detection on raw .mzML and .mzXML files without writing R code.
Key Features:
- Industry-standard CentWave algorithm
- Batch processing via Galaxy dataset collections
- Configurable PPM, S/N, peakwidth, and prefilter parameters
- Tab-separated output for downstream metabolomics workflows
Links:
- Tool Shed: Galaxy Tool Shed
- Source Code: GitHub - hardiksood21/lc_ms_peak_picker · GitHub
- IUC Review: Tool Request: LC-MS Peak Picker (XCMS CentWave) · Issue #8110 · galaxyproject/tools-iuc · GitHub
- UseGalaxy.* Request: Tool Request: LC-MS Peak Picker (XCMS CentWave) · Issue #1539 · galaxyproject/usegalaxy-tools · GitHub
Status: Currently under IUC review and pending installation on UseGalaxy.* servers. Feedback and testing welcome!
Category: Metabolomics