Geometry optimization for the cylindrical ion trap: field calculations, simulations and experiments

Optimization of ion trap geometries for best analytical performance was studied in the specific case of the cylindrical ion trap (CIT). An optimization procedure was developed based on field calculations and simulations of ion motion. The electric field inside the CIT was calculated by using the Poisson/Superfish software package and geometrical effects, specifically the half thickness of the ring electrode (zb), the spacing (ds) between the ring electrode and the end-cap electrode, and the end-cap hole radius (rH), were systematically investigated. Appropriate compensation for higher-order field components, namely octapolar and dodecapolar fields, was achieved by refining the CIT geometry and improved mass resolution in scans using boundary and resonance ejection. Resolution for different CIT geometries was measured in both simulations and experiments and was evaluated from the separation between the major isotope peaks of 1,3-dichlorobenzene at m/z 146 and 148. Optimization of the CIT electric field via simple geometry changes involved exploration of several geometries and simulations using the ion trap simulation program (ITSIM) were used to confirm the results for each geometry and to predict experimental performance. Experiments are reported that confirm the enhanced performance achieved using the CITs optimized using the procedure developed in this study.