Search Results - "Ieritano, Christian"

Augmenting Basin-Hopping With Techniques From Unsupervised Machine Learning: Applications in Spectroscopy and Ion Mobility by Zhou, Ce, Ieritano, Christian, Hopkins, William Scott

“…Evolutionary algorithms such as the basin-hopping (BH) algorithm have proven to be useful for difficult non-linear optimization problems with multiple…”
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A Flexible Synthesis of 68Ga-Labeled Carbonic Anhydrase IX (CAIX)-Targeted Molecules via CBT/1,2-Aminothiol Click Reaction by Chen, Kuo-Ting, Nguyen, Kevin, Ieritano, Christian, Gao, Feng, Seimbille, Yann

“…We herein describe a flexible synthesis of a small library of 68Ga-labeled CAIX-targeted molecules via an orthogonal 2-cyanobenzothiazole (CBT)/1,2-aminothiol…”
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Assessing Physicochemical Properties of Drug Molecules via Microsolvation Measurements with Differential Mobility Spectrometry by 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

“…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…”
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Correction to “Assessing Physicochemical Properties of Drug Molecules via Microsolvation Measurements with Differential Mobility Spectrometry” by 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, Shapiro, Michael, Ieritano, Christian, Shepherdson, Evan, Verbuyst, Mitch, Melo, Luke, Hasan, Moaraj, Naser, Dalia, Janiszewski, John S, Hopkins, W. Scott, Campbell, J. Larry

“…[This corrects the article DOI: 10.1021/acscentsci.6b00297.]…”
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Assessing collision cross section calculations using MobCal-MPI with a variety of commonly used computational methods by Ieritano, Christian, Hopkins, W. Scott

“…[Display omitted] •MobCal-MPI computed ion collision cross sections (CCSs) in N2 were validated across 25 model chemistries.•Computed CCSs are within 2–3 % of…”
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Argentination: A Silver Bullet for Cannabinoid Separation by Differential Mobility Spectrometry by Ieritano, Christian, Thomas, Patrick, Hopkins, W. Scott

“…As the legality of cannabis continues to evolve globally, there is a growing demand for methods that can accurately quantitate cannabinoids found in commercial…”
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Chemical Transformations Can Occur during DMS Separations: Lessons Learned from Beer’s Bittering Compounds by Ieritano, Christian, Haack, Alexander, Hopkins, W. Scott

“…While developing a DMS-based separation method for beer’s bittering compounds, we observed that the argentinated forms of humulone tautomers (i.e., [Hum +…”
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“Thermometer” Ions Can Fragment Through an Unexpected Intramolecular Elimination: These Are Not the Fragments You Are Looking For by Ieritano, Christian, Hopkins, W. Scott

“…Benzylpyridinium analogs are effective thermometer ions since monitoring the formation of the benzylium fragment produced from heterolytic cleavage of the C–N…”
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Unsymmetrical Imidazopyrimidine-Based Ligand and Bimetallic Complexes by Abaeva, Mila, Ieritano, Christian, Hopkins, W. Scott, Schipper, Derek J.

“…With bimetallic catalysts becoming increasingly important, the development of electronically and structurally diverse binucleating ligands is desired. This…”
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Improved First-Principles Model of Differential Mobility Using Higher Order Two-Temperature Theory by Haack, Alexander, Bissonnette, Justine R, Ieritano, Christian, Hopkins, W. Scott

“…Differential mobility spectrometry is a separation technique that may be applied to a variety of analytes ranging from small molecule drugs to peptides and…”
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Unravelling the factors that drive separation in differential mobility spectrometry: A case study of regioisomeric phosphatidylcholine adducts by Ieritano, Christian, Campbell, J. Larry, Hopkins, W. Scott

“…Differential mobility spectrometry (DMS) has shown promise as an analytical tool in the field of lipidomics. However, the underlying mechanism that drives…”
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Bridging the Gap between Differential Mobility, Log S, and Log P Using Machine Learning and SHAP Analysis by Stienstra, Cailum M. K., Ieritano, Christian, Haack, Alexander, Hopkins, W. Scott

“…Aqueous solubility, log S, and the water–octanol partition coefficient, log P, are physicochemical properties that are used to screen the viability of drug…”
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How Hot Are Your Ions in Differential Mobility Spectrometry? by Ieritano, Christian, Featherstone, Joshua, Haack, Alexander, Guna, Mircea, Campbell, J. Larry, Hopkins, W. Scott

“…Ions can experience significant field-induced heating in a differential mobility cell. To investigate this phenomenon, the fragmentation of several…”
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First-Principles Modeling of Preferential Solvation in Mixed-Modifier Differential Mobility Spectrometry by Bissonnette, Justine R., Ryan, Christopher R. M., Ieritano, Christian, Hopkins, W. Scott, Haack, Alexander

“…Differential mobility spectrometry (DMS) separates ions based on mobility differences between high and low electric field conditions. To enhance resolution,…”
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Determining Collision Cross Sections from Differential Ion Mobility Spectrometry by Ieritano, Christian, Lee, Arthur, Crouse, Jeff, Bowman, Zack, Mashmoushi, Nour, Crossley, Paige M, Friebe, Benjamin P, Campbell, J. Larry, Hopkins, W. Scott

“…The experimental determination of ion-neutral collision cross sections (CCSs) is generally confined to ion mobility spectrometry (IMS) technologies that…”
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Some Like It Hot: Experimentally Determining [delta][delta]"H"[thermodynamic], [delta][delta]"S"[thermodynamic], and [delta][delta]"G"[thermodynamic] between Kinetic and Thermodynamic Diels-Alder Pathways Using Microwave-Assisted Synthesis by Ieritano, Christian, Montgomery, Carlee A, Goll, Julie M, Chan, Ho Yin

“…The effects of kinetic vs thermodynamic control on "endo"/"exo" stereoisomer ratios can be observed in a simple Diels-Alder reaction between…”
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Protonation‐Induced Chirality Drives Separation by Differential Ion Mobility Spectrometry by Ieritano, Christian, Yves Le Blanc, J. C., Schneider, Bradley B., Bissonnette, Justine R., Haack, Alexander, Hopkins, W. Scott

“…Upon development of a workflow to analyze (±)‐Verapamil and its metabolites using differential mobility spectrometry (DMS), we noticed that the ionogram of…”
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Frontispiece: Protonation‐Induced Chirality Drives Separation by Differential Ion Mobility Spectrometry by Ieritano, Christian, Yves Le Blanc, J. C., Schneider, Bradley B., Bissonnette, Justine R., Haack, Alexander, Hopkins, W. Scott

“…Mass Spectrometry The ionization of N‐protonated Verapamil by electrospray ionization (ESI) is investigated in the Communication (e202116794) by W. Scott…”
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Some Like It Hot: Experimentally Determining ΔΔH ⧧, ΔΔS ⧧, and ΔΔG ⧧ between Kinetic and Thermodynamic Diels–Alder Pathways Using Microwave-Assisted Synthesis by Ieritano, Christian, Montgomery, Carlee A, Goll, Julie M, Chan, Ho Yin

“…The effects of kinetic vs thermodynamic control on endo/exo stereoisomer ratios can be observed in a simple Diels–Alder reaction between N-phenylmaleimide and…”
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The Charge-State and Structural Stability of Peptides Conferred by Microsolvating Environments in Differential Mobility Spectrometry by Ieritano, Christian, Rickert, Daniel, Featherstone, Joshua, Honek, John F, Campbell, J. Larry, Blanc, J. C. Yves Le, Schneider, Bradley B, Hopkins, W. Scott

“…The presence of solvent vapor in a differential mobility spectrometry (DMS) cell creates a microsolvating environment that can mitigate complications…”
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