Overview
IPO evaluates processing settings using isotope information and reproducibility across pooled-sample injections, helping replace arbitrary parameter selection.
What can this tool do?
Common uses
- Tune an LC-HRMS method before processing a study.
- Compare candidate settings using representative QC injections.
Scientific fit
Primary function
Preprocessing and feature extraction
Data compatibility
Inputs
Mass spectra
Outputs
Human-readable report
Input formats
Other, Files supported by the configured XCMS reader
Output formats
Other, R lists of optimized parameters and scores
Scope and considerations
Designed for
- Tune an LC-HRMS method before processing a study.
Not designed for
- Replacing chromatogram inspection or guaranteeing a universally optimal parameter set.
Important requirements
- R, compatible XCMS dependencies and representative optimization files.
Considerations
- Optimization reflects the samples and parameter ranges supplied; validate the chosen settings on the wider study.
Access and documentation
Open-source software; use the official installation, license and citation guidance for the selected release.
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.
- Libiseller G, Dvorzak M, Kleb U, et al. IPO: a tool for automated optimization of XCMS parameters. BMC Bioinformatics 16, 118 (2015). doi:10.1186/s12859-015-0562-8
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