Overview
MOCCal calibrates traveling-wave ion-mobility measurements and calculates class-specific experimental CCS values. It includes processed-drift-time and raw-calibration-data routes and can assign biomolecular classes for class-specific calculations.
What can this tool do?
Common uses
- MOCCal calibrates traveling-wave ion-mobility measurements and calculates class-specific experimental CCS values.
Scientific fit
Primary function
Preprocessing and feature extraction
Other functions
Metabolite annotation and identification
Data compatibility
Inputs
Feature or peak table, Sample metadata
Outputs
Feature or peak table
Input formats
Template-formatted calibration/experimental data or raw-route inputs
Output formats
Calibration fits, biomolecular-class assignments and calculated CCS
Scope and considerations
Designed for
- MOCCal calibrates traveling-wave ion-mobility measurements and calculates class-specific experimental CCS values.
Not designed for
- Structure-to-CCS prediction or proof of molecular identity from biomolecular-class assignment.
Important requirements
- Calibration/experimental data in the supplied templates; the raw-data route additionally requires the documented DEIMoS environment, while the processed-data executable needs its Output directory.
Considerations
- TWIM arrival time and drift time differ physically even where the interface uses the terms interchangeably. Calibrant choice, charge/adduct and class assumptions affect CCS results.
Access and documentation
MIT source distribution. External datasets, dependent packages and any hosted routes retain their own terms; software operation was not tested.
License: MIT
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.
- MOCCal: A Multiomic CCS Calibrator for Traveling Wave Ion Mobility Mass Spectrometry. Analytical Chemistry (2024). doi:10.1021/acs.analchem.3c04290
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