| "QCxMS is a quantum chemical (QC) based program that enables users to calculate mass spectra (MS) using Born-Oppenheimer Molecular Dynamics (MD). It is the successor of the QCEIMS program, in which the EI part is exchanged to x (x=EI, CID) to account for the greater general applicability of the program. The program was originally developed to calculate Electron Ionization (EI) mass spectra, in which a (typically 70 eV) electron beam is focused on a molecule in order to create an open-shell radical ion (uneven number of valence electrons). This process not only ionizes the molecule, but simultaneously increases the internal energy of the species, which in turn leads to bond breaking, fragmentation, rearrangement, etc of the ion." |
hg clone https://toolshed.g2.bx.psu.edu/repos/recetox/qcxms_getres
| Name | Description | Version | Minimum Galaxy Version |
|---|---|---|---|
| Get result of the Production run to obtain a QCxMS simulated mass spectrum | 5.2.1+galaxy1 | 22.09 | |