Simulations of a digital ion filter and a digital ion trap for heavy biomolecules

Ion trajectories have been simulated for an assembly of a linear quadrupole ion-filter and a linear Paul trap with additional pin electrodes for MS SPIDOC, a project in preparation for the study of biomolecules by single-particle imaging with X-ray pulses. The ion-optical components are based on digital RF guiding and trapping fields. In order to carefully handle biomolecules over a wide mass-over-charge range, the module presented consists of separate components for filtering and accumulation/trapping in order to select the ions of interest and to convert the beam from a continuous ion source to ion bunches, respectively, as required for the experiments downstream. The present analysis focuses on the transmission efficiency and mass resolving power of the filter, as well as the buffer-gas-pressure-dependent ion capture and thermalization in the trap for the example of a mass-to-charge ratio equivalent to hemoglobin 15+ ions. The resulting optimized ion bunch delivered by the assembly is characterized.