Ion mobility spectrometry is a well-known technique employed for the detection and analysis of gaseous substances. In pharmaceutical applications, it is furthermore used for structural analysis of compounds, especially in combination with mass spectrometry. In this field, the comparison of calculated collision cross sections and ion mobilities of theoretic model compounds with experimental values measured with ion mobility spectrometers helps to determine the compound’s structure. For positive mode ion mobility spectrometry, the calculated mobilities using the Trajectory Method show in general a deviation of 10% or less from experimental values. In this article, it was analyzed how well the calculated values reproduce the experimental values obtained with negative mode ion mobility spectrometry including symmetric and asymmetric analyte clusters. Furthermore, the influence of four different partial charge models on the results was investigated.
Extending the Separation Space with Trapped Ion Mobility Spectrometry Improves the Accuracy of Isobaric Tag-Based Quantitation in Proteomic LC/MS/MS
