Overview
IonToolPack groups graphical mass-spectrometry utilities for raw-data visualization, PeakQC quality assessment, tandem-library matching, targeted MS1 extraction and feature-list comparison. The suite supports LC-MS, ion-mobility and direct-infusion workflows through documented readers.
What can this tool do?
Common uses
- IonToolPack groups graphical mass-spectrometry utilities for raw-data visualization, PeakQC quality assessment, tandem-library matching, targeted MS1 extraction and feature-list comparison.
Scientific fit
Primary function
Quality control and filtering
Other functions
Visualization and reporting
Analysis types
Untargeted metabolomics, Lipidomics
Data compatibility
Inputs
Raw instrument data, Mass spectra
Outputs
Feature or peak table, Compound list or annotations, Human-readable report
Input formats
Supported vendor/mzML files, target lists and MSP/CSV libraries
Output formats
QC metrics, extracted peak tables, match results and PDF/CSV exports
Scope and considerations
Designed for
- IonToolPack groups graphical mass-spectrometry utilities for raw-data visualization, PeakQC quality assessment, tandem-library matching, targeted MS1 extraction and feature-list comparison.
Not designed for
- Automatic confirmation of library matches or calibrated concentration determination from peak abundance alone.
Important requirements
- A compatible desktop release and supported raw files; targeted extraction needs target settings and tandem matching needs MSP or CSV reference libraries.
Considerations
- Module capabilities differ. Vendor-reader compatibility, QC thresholds and matching tolerances must be checked for the acquisition; the listed primary paper describes PeakQC within the suite.
Access and documentation
BSD-2-Clause source distribution. External datasets, dependent packages and any hosted routes retain their own terms; software operation was not tested.
License: BSD-2-Clause
Evidence and review
Enveda intake rechecked against official repository documentation, package/license metadata and primary publication identity on 2026-10-27. Editorial source review only; no software execution or independent benchmark. See docs/enveda-expansion-review-2026-10-27-batch3.md.
Core publications
Resource papers, direct updates and tool-specific methods. Selection policy.
- PeakQC: A Software Tool for Omics-Agnostic Automated Quality Control of Mass Spectrometry Data. Journal of the American Society for Mass Spectrometry (2024). doi:10.1021/jasms.4c00146
PeakQC module within the IonToolPack suite; not a publication introducing every later suite component.
Related tools
Entry history
Changes to this catalogue entry, not the tool's software release history. Acceptance and editorial review are separate.
- 2026-10-27 · First committed entry
Add 45 source-reviewed Enveda tool entries in third expansion batch
View change · Entry at this revision