Browsing Waterloo Research by Author "Hopkins, W. Scott"
Now showing items 1-10 of 10
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Assessing Physicochemical Properties of Drug Molecules via Microsolvation Measurements with Differential Mobility Spectrometry
Liu, Chang; Le Blanc, J. C. Yves; Schneider, Bradley B.; Shields, Jefry; Federico, James J.; Zhang, Hui; Stroh, Justin G.; Kauffman, Gregory W.; Kung, Daniel W.; Ieritano, Christian; Shepherdson, Evan; Verbuyst, Mitch; Melo, Luke; Hasan, Moaraj; Naser, Dalia; Janiszewski, John S.; Hopkins, W. Scott; Campbell, J. Larry (American Chemical Society, 2017-02-22)The microsolvated state of a molecule, represented by its interactions with only a small number of solvent molecules, can play a key role in determining the observable bulk properties of the molecule. This is especially ... -
Augmenting Basin-Hopping With Techniques From Unsupervised Machine Learning: Applications in Spectroscopy and Ion Mobility
Zhou, Ce; Ieritano, Christian; Hopkins, William Scott (Frontiers, 2019-08-07)Evolutionary algorithms such as the basin-hopping (BH) algorithm have proven to be useful for difficult non-linear optimization problems with multiple modalities and variables. Applications of these algorithms range from ... -
How Hot Are Your Ions in Differential Mobility Spectrometry?
Ieritano, Christian; Featherstone, Joshua; Haack, Alexander; Guna, Mircea; Campbell, J. Larry; Hopkins, W. Scott (American Chemical Society, 2020-01)Ions can experience significant field-induced heating in a differential mobility cell. To investigate this phenomenon, the fragmentation of several para-substituted benzylpyridinium “thermometer” ions (R = OMe, Me, F, Cl, ... -
Identifying Fenton-Reacted Trimethoprim Transformation Products Using Differential Mobility Spectrometry
Psutka, Jarrod; Dion-Fortier, Annick; Dieckmann, Thorsten; Campbell, J. Larry; Segura, Pedro; Hopkins, W. Scott (ACS Publications, 2018-04-17)A transformation product of trimethoprim, a contaminant of emerging concern in the environment, is generated using an electro-assisted Fenton reaction and analyzed using differential mobility spectrometry (DMS) in combination ... -
Ligand Specificity and Affinity in the Sulforhodamine B Binding RNA Aptamer
Piccolo, Kyle; McNeil, Brooke; Crouse, Jeff; Lim, Su Ji; Hopkins, W. Scott; Dieckmann, Thorsten (Elsevier Inc., 2020-07-18)Binding affinity and selectivity are critical properties of aptamers that must be optimized for any application. The sulforhodamine B binding RNA aptamer (SRB‐2) is a somewhat promiscuous aptamer that can bind ligands ... -
A parallelized molecular collision cross section package with optimized accuracy and efficiency
Ieritano, Christian; Crouse, Jeff; Campbell, J. Larry; Hopkins, W. Scott (Royal Society of Chemistry, 2019)Ion mobility-based separation prior to mass spectrometry has become an invaluable tool in the structural elucidation of gas-phase ions and in the characterization of complex mixtures. Application of ion mobility to structural ... -
The structures and properties of anionic tryptophan complexes
Ieritano, Christian; Featherstone, Joshua; Carr, Patrick J. J.; Marta, Rick A.; Loire, Estelle; McMahon, Terrance B.; Hopkins, W. Scott (Royal Society of Chemistry, 2018)The physicochemical properties of [Trpn–H]− and [Trpn⋯Cl]− (n = 1, 2) have been investigated in a combined computational and experimental infrared multiple dissociation (IRMPD) study. IRMPD spectra within the 850–1900 cm−1 ... -
The structures and properties of proton- and alkali-bound cysteine dimers
Ieritano, Christian; Carr, Patrick J. J.; Hasan, Moaraj; Burt, Michael; Marta, Rick A.; Steinmetz, Vincent; Fillion, Eric; McMahon, Terrance B.; Hopkins, W. Scott (Royal Society of Chemistry, 2016)The proton-, lithium-, and sodium-bound cysteine dimers have been investigated in a joint computational and experimental infrared multiple photon dissociation (IRMPD) study. IRMPD spectra in the 1000–2000 cm−1 region show ... -
Unravelling the factors that drive separation in differential mobility spectrometry: A case study of regioisomeric phosphatidylcholine adducts
Ieritano, Christian; Campbell, J. Larry; Hopkins, W. Scott (Elsevier, 2019-10)Differential mobility spectrometry (DMS) has shown promise as an analytical tool in the field of lipidomics. However, the underlying mechanism that drives DMS-based lipid separations is still somewhat unclear. Here, we ... -
Using differential mobility spectrometry to measure ion solvation: An examination of the roles of solvents and ionic structures in separating quinoline-based drugs
Liu, Chang; Le Blanc, J. C. Yves; Shields, Jefry; Janiszewski, John S.; Ieritano, Christian; Ye, Gene F.; Hawes, Gillian F.; Hopkins, W. Scott; Campbell, J. Larry (Royal Society of Chemistry, 2015)Understanding the mechanisms and energetics of ion solvation is critical in many scientific areas. Here, we present a methodlogy for studying ion solvation using differential mobility spectrometry (DMS) coupled to mass ...