MOCCal, or Multi-Omic CCS Calibrator, is a Python application for high-dimensional, multi-omic traveling-wave ion mobility mass spectrometry (TWIM-MS) data anlaysis. Functionality includes collision cross section (CCS) calibration, experimental data biomolecular class assignment, and experimental class-specific CCS calculations. Notably, MOCCal offers class assignment and CCS calculations without need for identifying the features first.
The terms arrival time and drift time are used interchangeably within the software for convenience. However, it should be noted that TWIM platforms record the time at which the ion reaches the detector (arrival time) rather than the time an ion spends within the TWIM cell (drift time).
For installation instructions, please see below. For python scripts, usage tutorials, data templates, and example data, please see the UserDT or RawDT folders.
If you plan to use MOCCal with processed calibration data, you do not need to install Python or any of the packages required to run the code. To use this version of MOCCal, simply download the MOCCal zip file (MOCCalZip), extract all, and use the MOCCal executable file. The only requirement is that the MOCCal executable is in a location that also contains a folder titled “Output.” The python script from which the executable was built and a guide and data templates/examples are in the UserDT folder.
If you plan to use raw calibration files, you will need to install pnnl’s DEIMoS, version 1.3.2 (http://github.com/pnnl/deimos). After DEIMoS is set up, you can then run MOCCal_RawDT.py in the DEIMoS virtual environment. Data templates/examples are in the RawData folder. Raw data example files can be found in the RawDT_ExampleData zip file at RawDT_ExampleData
If you would like to reference MOCCal in an academic paper, we ask that you include the following:
• MOCCal https://github.com/HinesLab/MOCCal (accessed MM/YYYY)
• Hynds, H.M.; Hines, K.M. MOCCal: A Multiomic CCS Calibrator for Traveling Wave Ion Mobility Mass Spectrometry. Anal. Chem. 2024, 96(3), 1185-1194
If you have any questions about this software, please email Kelly Hines (Kelly.Hines@uga.edu) or post to our GitHub page (https://github.com/HinesLab/MOCCal) .