Theoretical collision cross section ('CCS') in experimental design

摘要

A method of mass spectrometry is disclosed comprising calculating an ion mobility value, collision cross section or interaction cross section of a plurality of differentanalyte ions under one or more different analytical conditions, and setting one or more operational parameters of a mass spectrometer in response to the calculated values so as to maximise or enhance a subsequent ion mobility separation of a plurality of different analyte ions. There is also provided a mass spectrometer that performs these method steps. The plurality of different analytes may relate to the same analyte or to different anlytes with different forms structures or states. The conditions that can be changed can relate to the ionisation conditions; the dopant composition or concentration of a gas; charge state; energy of the analyte; or the conditions within the measurement device. The calculation may be performed by a calculating a three dimensional model of one of the analytes and using this to determine one of the calculated values or may be used to calculate the effects of interactions on the analyte.