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Investigation of charged droplets aspirated in the electrospray ionization process / vorgelegt von Clara Markert. Wuppertal, April 2023
Inhalt
Abstract
Introduction - Electrospray Ionization (ESI)
Principles of the ESI process
Step 1 – Droplet formation
Step 2 - Evaporation process
Step 3 – Ion formation and detection
Observation of charged droplets in API MS
Introduction
Droplet radius - Rayleigh Limit
Chemicals
Experimental: SCIEX Triple Quad 6500
Observation of droplet signatures with thermometer ions as analytes
Collision gas pressure variation
Observation of droplet signature with reserpine as analyte
Experimental: amaZon speed ETD
Observation of droplet signatures
Measurements with APCI
Experimental: Bruker esquire6000
Experimental: Agilent 6538 UHD Q-TOF
Variation of ion source parameters
Ion source parameters amaZon speed ETD
Nebulizer gas pressure variation – thermometer ions
Dry gas variation - thermometer ions
Liquid flow - thermometer ions
Temperature variation - thermometer ions
Nebulizer gas pressure variation - reserpine in acetonitrile
Nebulizer gas pressure variation – reserpine in methanol
Liquid flow - reserpine in acetonitrile
Ion Source Parameters SCIEX Triple Quad 6500
Temperature variation
Gas flow variation
Liquid flow variation of the syringe pump
Special case: no collision gas
Variation of transfer parameter
Transfer stage of the amaZon speed ETD
Isolation window variation for thermometer ions
Isolation window variation for reserpine
Reserpine in acetonitrile
Declustering potential of the SCIEX Triple Quad 6500
Conclusion - Experiments
Simulation of charged droplets
Introduction
Methods to simulate droplets
Building droplets for MD simulation
Minimization
Data analysis and visualization
Evaluation of critical simulation parameters
Comparison of different solvents and charges
Analytes in simulated droplets
Rayleigh Limit in MD simulation of charged droplets
Internal energy transfer of simulated droplets
Collisions with projectiles
Relaxation time estimation
Disintegration due to collisions
Droplet fragmentation
External heating: Relaxation and rescale
Simulated mass spectra from cluster patterns
Mobility calculations
IMoS calculations of charged droplets
Conclusions - Simulations
Outlook
Abbreviations
List of tables
List of figures
References