From droplets to ions: a comprehensive and consecutive ion formation modelling in atmosphere pressure interface of electrospray ionization mass spectrometry.

In this study, we propose a novel ion formation simulation method for electrospray ionization (ESI) and atmosphere pressure interface (API). In this method, not the sheer particle trajectory, but the evolution of droplets and the offspring of gaseous ions are introduced instead. For the first time, the dynamic droplet-to-ion transformation process in the API of ESI-MS is visualized. The results suggest that this model provides a better understanding of the ion evolution mechanism and we propose a way for mass spectrometer structure optimization and ion source parameter adjustment in new aspects.