Interrogation of Ion-Neutral Complexes by Trapped Ion Mobility-Mass Spectrometry and Theoretical Calculations
Doctor of Philosophy (PhD)
First Advisor's Name
Francisco Alberto Fernandez-Lima
First Advisor's Committee Title
Second Advisor's Name
José R. Almirall
Second Advisor's Committee Title
Third Advisor's Name
Third Advisor's Committee Title
Fourth Advisor's Name
Alexander M. Mebel
Fourth Advisor's Committee Title
Fifth Advisor's Name
James Martin E. Quirke
Fifth Advisor's Committee Title
Analytical Chemistry, Trapped Ion Mobility Spectrometry, Mass Spectrometry, Ion-Neutral Complexes, Adduct Complexes, Ion Stability
Date of Defense
In the present study, the fundamentals of molecular ion trapping and the application of trapped ion mobility spectrometry coupled to mass spectrometry (TIMS-MS) to the separation and identification of molecular components in complex mixtures are shown. In particular, ion-neutral complexes lifetimes, relative stability, binding energies and candidate structures are described for common explosives during TIMS-MS, as well as the effect of the micro-environment, during complex sample analysis. A novel TIMS-MS workflow was developed for the detection of both inorganic residues (IGSR; inorganic gunshot residues) and organic residues (OGSR) of firearm discharge residue from skin swabs, capable of high specificity and short analysis time (few min) from a small sample size (µL). The TIMS-MS workflow provided fast, post-ionization, high resolution mobility (RIMS ~ 150–250) and mass separations (RMS ~ 20–40k) with isotopic pattern recognition. In addition, for the first time, liquid chromatography, trapped ion mobility spectrometry and mass spectrometry are combined for fast separation, identification and quantitation of labile juvenile hormones (JHs) with increased sensitivity and confidence levels. In particular, the use of the parent ion and in-source diagnostic fragment ions in a LC-TIMS-MS workflow was developed, complemented with novel extraction and labeled standards for the detection and quantitation of JHs in biological samples.
McKenzie Coe, Alan A., "Interrogation of Ion-Neutral Complexes by Trapped Ion Mobility-Mass Spectrometry and Theoretical Calculations" (2019). FIU Electronic Theses and Dissertations. 4035.
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