A5082034283- Mass Spectrometry Techniques and Applications
- Analytical Chemistry and Chromatography
- Analytical chemistry methods development
- Microfluidic and Capillary Electrophoresis Applications
- Electrochemical Analysis and Applications
- Analytical Chemistry and Sensors
- Ion-surface interactions and analysis
- Metabolomics and Mass Spectrometry Studies
- Advanced Chemical Sensor Technologies
- Conducting polymers and applications
- Electrochemical sensors and biosensors
- Advanced Proteomics Techniques and Applications
- Radiopharmaceutical Chemistry and Applications
- Electrohydrodynamics and Fluid Dynamics
- Nonlinear Dynamics and Pattern Formation
- Radioactive element chemistry and processing
- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- Surface Roughness and Optical Measurements
- Pesticide Residue Analysis and Safety
- Molecular Junctions and Nanostructures
- Advanced biosensing and bioanalysis techniques
- Laser-induced spectroscopy and plasma
- biodegradable polymer synthesis and properties
- Computational Drug Discovery Methods
Oak Ridge National Laboratory
2016-2025
NanoTechLabs (United States)
2021
NOAA Chemical Sciences Laboratory
2019
Oak Ridge Associated Universities
2019
Széchenyi István University
2011-2012
Knoxville College
2007-2012
University of Tennessee at Knoxville
1999-2010
Eötvös Loránd University
1986-2003
Budapest Institute
1986-2003
Abstract A fully automated liquid extraction‐based surface sampling device utilizing an Advion NanoMate chip‐based infusion nanoelectrospray ionization system is reported. Analyses were enabled for discrete spot by using the Advanced User Interface of current commercial control software. This software interface provided parameter necessary robotic pipettor to both form and withdraw a microjunction from surface. The was tested with three types analytically important sample types, viz .,...
Custom built: A promising new approach towards more efficient self-assembled cage receptors through computer-aided design is demonstrated. The resulting M(4)L(6) tetrahedral cage, internally functionalized with accurately positioned urea hydrogen-bonding groups (see structure; yellow: predicted, blue: experimental, space-filling: SO(4)(2-)), proved to be a remarkably strong sulfate receptor in water.
ADVERTISEMENT RETURN TO ISSUEPREVFEATURESNEXTUsing the Electrochemistry of Electrospray Ion SourceGary J. Van Berkel and Vilmos KerteszCite this: Anal. Chem. 2007, 79, 15, 5510–5520Publication Date (Web):August 1, 2007Publication History Published online1 August 2007Published inissue 1 2007https://doi.org/10.1021/ac071944aCopyright © 2007 American Chemical SocietyRIGHTS & PERMISSIONSArticle Views2592Altmetric-Citations117LEARN ABOUT THESE METRICSArticle Views are COUNTER-compliant sum full...
Desorption electrospray ionization tandem mass spectrometry (DESI-MS/MS) and whole-body autoradiography (WBA) were used for chemical imaging of thin tissue sections mice intravenously dosed with propranolol (7.5 mg/kg). DESI-MS/MS utilized selected reaction monitoring detection performed on an AB/MDS SCIEX 4000 QTRAP spectrometer equipped a prototype extended length particle discriminator interface. Propranolol images the using obtained at surface scan rates 0.1, 0.5, 2, 7 mm/s. Although...
Abstract A self‐aspirating, liquid microjunction surface sampling probe/electrospray emitter mass spectrometry system was demonstrated for use in the direct analysis of spotted and dosed drugs their metabolites thin tissue sections. Proof‐of‐principle directly from without need sample preparation first by raster scanning a region on section rat liver onto which reserpine spotted. The spectral signal selected reaction monitoring used to develop chemical image drug tissue. probe also...
The imaging resolution of desorption electrospray ionization mass spectrometry (DESI-MS) was investigated using printed patterns on paper and thin-layer chromatography (TLC) plate surfaces. Resolution approaching 40 microm achieved with a typical DESI-MS setup, which is approximately 5 times better than the best reported previously. This improvement accomplished careful control operational parameters (particularly spray tip-to-surface distance, solvent flow rate, spacing lane scans). In...
Despite the recent availability of vaccines against acute respiratory syndrome coronavirus 2 (SARS-CoV-2), search for inhibitory therapeutic agents has assumed importance especially in context emerging new viral variants. In this paper, we describe discovery a novel noncovalent small-molecule inhibitor, MCULE-5948770040, that binds to and inhibits SARS-Cov-2 main protease (Mpro) by employing scalable high-throughput virtual screening (HTVS) framework targeted compound library over 6.5...
Chemical selectivity is traditionally understood in the context of rigid molecular scaffolds with precisely defined local coordination and chemical environments that ultimately facilitate a given transformation interest. By contrast, nature leverages dynamic structures strong coupling to enable specific interactions target species otherwise complex media. Taking inspiration from nature, we demonstrate unconventional solvent extraction light over heavy lanthanides using conformationally...
Desorption electrospray ionization mass spectrometry was investigated as a means to qualitatively identify and quantify analytes directly from developed normal-phase thin-layer chromatography plates. The atmospheric sampling capillary of commercial ion trap spectrometer extended permit in bands separated on intact TLC plates (up 10 cm × cm). A surface positioning software package the appropriate hardware enabled computer-controlled scanning along length development lanes or at fixed Rf value...
Modest modifications to the atmospheric sampling capillary of a commercial electrospray mass spectrometer and upgrades an in-house-developed surface positioning control software package (HandsFree TLC/MS) were used enable automated imaging analytes on within large area substrates using desorption ionization spectrometry. Sampling rhodamine dyes separated TLC plates illustrate some practical applications this system. Examples are shown for user-defined spot from bands plate (one or multiple...
RATIONALE A continuous‐flow liquid microjunction surface sampling probe extracts soluble material from surfaces for direct ionization and detection by mass spectrometry. Demonstrated here is the on‐line coupling of such a with high‐performance chromatography/mass spectrometry (HPLC/MS) enabling extraction, separation small molecules proteins in spatially resolved (~0.5 mm diameter spots) manner. METHODS was connected to six‐port, two‐position valve extract collection injection an HPLC...
A simple method to introduce unprocessed samples into a solvent for rapid characterization by liquid introduction atmospheric pressure ionization mass spectrometry has been lacking. The continuous flow, self-cleaning open port sampling interface introduced here fills this void.The used vertically aligned, co-axial tube arrangement enabling delivery the end of device through tubing annulus and aspiration down center source spectrometer via commercial APCI emitter probe. rate was set exceed...
An image analysis automation concept and the associated software (HandsFree TLC/MS) were developed to control surface sampling probe-to-surface distance during operation of a electrospray system. This system enables both "hands-free" formation liquid microjunction used sample material from hands-free reoptimization thickness scan achieve fully automated The practical implementation monitoring adjustment (i.e., thickness) are presented. added capabilities for preexisting afforded through this...
The utility of a liquid extraction based sealing surface sampling probe (SSSP) for the direct mass spectrometric analysis targeted drugs and metabolites in dried blood spots (DBSs) whole mouse thin tissue sections was demonstrated. accuracy precision quantitative minimum 50 ng/mL sitamaquine or acetaminophen DBSs on paper were well within required 15% dictated by internationally recognized acceptance criteria assay validations. Analysis whole-body from animals dosed with propranolol, adhered...
A simple and automated spot sampling operation mode for a liquid microjunction surface probe/electrospray ionization mass spectrometry (LMJ-SSP/ESI-MS) system is reported. Prior manual methods with this probe relied on careful, relatively slow alignment of the distance (<20 microm spacing) to form probe-to-surface critical successful sampling. Moreover, multiple spots required retraction from repeat careful at next position. With method described here, was not positioned as close surface,...
We report a method that enables untargeted, high throughput, and quantitative mass spectrometric analysis of single cells from cell suspension without needing additional sample preparation procedures (e.g., molecular tagging) through the combination single-cell printer technology liquid vortex capture–mass spectrometry (SCP-LVC-MS). The operating principle behind SCP-LVC-MS is isolation via small droplet piezoelectric ejection followed by capture into an LVC-MS sampling probe. Once exposed...
The analysis of analytes deposited on, separated or otherwise distributed about a planar surface using desorption electrospray ionization mass spectrometry in scanning sampling mode was investigated. physical regions the surface-impacting solvent/gas jet desorption/ionization plume were described. Under conditions typical for used here, impact formed an elliptical region on surface. Most effective obtained from smaller area within larger that centered point on-axis sprayer tip to Maximum...
During the analysis of surface-spotted analytes using desorption electrospray ionization-mass spectrometry (DESI-MS), abundant ions are sometimes observed that appear to be result oxygen addition reactions. In this investigation, effect sample aging, ambient lab environment, spray voltage, analyte surface concentration, and type on oxidative modification spotted analytes, exemplified by tamoxifen reserpine, during DESI-MS was studied. Simple exposure samples air lighting increased extent...
Abstract Desorption electrospray ionization mass spectrometry (DESI‐MS) was demonstrated as a method to detect and identify peptides from two‐dimensional separations of cytochrome c myoglobin tryptic digests on ProteoChrom HPTLC Cellulose sheets. Data‐dependent tandem spectra were acquired during lane scans across the TLC plates. Peptides corresponding proteins identified using protein database search software. Two‐dimensional distributions mapped for each separated digest. Sequence...
The effects of surface scanning mode (raster vs unidirectional scanning) and the constancy spray tip-to-surface atmospheric sampling interface capillary-to-surface distances on chemical image quality using desorption electrospray ionization mass spectrometry were investigated. Unidirectional was found to provide a spatially quantitatively more precise as compared raster scanning. Maintaining constant during an imaging experiment also be critical. An automation process implemented custom...
Abstract Maßanfertigung : Eine neue computergestützte Methode wird vorgestellt, um effizientere selbstorganisierte Käfigrezeptoren zu erhalten. Der resultierende tetraedrische M 4 L 6 ‐Käfig mit exakt positionierten H‐Brücken‐bildenden Harnstoffgruppen (siehe Struktur; gelb: Vorhersage, blau: experimentell ermittelt, Kalottenmodell: SO 2− ) erwies sich in Wasser als bemerkenswert starker Sulfatrezeptor. magnified image