Overview
PeakBot learns local signal patterns to distinguish chromatographic peaks from background and other structures in profile-mode mass-spectrometry data.
What can this tool do?
Common uses
- Extract candidate peaks from profile-mode LC-HRMS runs.
- Evaluate learned peak detection for a new chromatographic method.
Scientific fit
Primary function
Preprocessing and feature extraction
Data compatibility
Inputs
Mass spectra
Outputs
Feature or peak table
Input formats
Other, LC-HRMS profile-mode data
Output formats
Other, Peak detection results
Scope and considerations
Designed for
- Extract candidate peaks from profile-mode LC-HRMS runs.
Not designed for
- Direct use as a chemical-identification engine.
Important requirements
- Profile-mode data, a compatible Python environment and an appropriate trained model.
Considerations
- Training data and instrument characteristics affect transferability; inspect predictions on representative samples.
Access and documentation
Code and example environments are public; consult the repository license and model terms.
Evidence and review
Documentation-based editorial review on 7 September 2026. Scope and limitations summarize the linked official sources; software execution and developer verification were not assessed.
Core publications
Resource papers, direct updates and tool-specific methods. Selection policy.
- Bueschl C, Doppler M, Varga E, et al. PeakBot: machine-learning-based chromatographic peak picking. Bioinformatics 38, 3422-3428 (2022). doi:10.1093/bioinformatics/btac344
Related tools
Entry history
Changes to this catalogue entry, not the tool's software release history. Acceptance and editorial review are separate.
- 2026-09-08 · Entry update
Audit core publications across existing tools
View change · Entry at this revision - 2026-09-07 · First committed entry
Add 50 documented metabolomics resources
View change · Entry at this revision