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ParsIMoS is free software (Apache open-source licensed) for high-throughput input conversion for theoretical collision cross-section (CCS) prediction calculations using IMoS. ParsIMoS allows for the rapid and efficient conversion of different MM, MD, and DFT calculation outputs into IMoS input files. ParsIMoS is especially thought out, with pre-encoded settings, for converting MobCal input and Gaussian output files to IMoS input files in its EXCEL format. ParsIMoS is capable of parsing multiple calculation outputs at the same time (with batch capability) to individual IMoS input files. It also allows converting outputs containing multiple structures (e.g. extracted from molecular dynamics simulations) into a single IMoS input file.
ParsIMoS is coded as cross-platform software (.exe for Windows 64-bit, .app for MacOS and a Unix executable file) in Lazarus (Free Pascal) with graphical user interface.
A complete Tutorial is available in the repository.
For troubleshooting, please write to one of the authors or to parsimos@outlook.com
Kune, C., Haler, J., Far, J. and De Pauw, E. (2018), Effectiveness and limitations of computational chemistry and mass spectrometry in the rational design of target-specific shift reagents for ion mobility spectrometry. ChemPhysChem. DOI:10.1002/cphc.201800555