A5028895480- Metabolomics and Mass Spectrometry Studies
- PI3K/AKT/mTOR signaling in cancer
- Advanced Chemical Physics Studies
- Mass Spectrometry Techniques and Applications
- Traditional Chinese Medicine Studies
- Molecular Spectroscopy and Structure
- Spectroscopy and Laser Applications
- Synthesis and biological activity
- Spectroscopy and Quantum Chemical Studies
- Pharmaceutical and Antibiotic Environmental Impacts
- Environmental Toxicology and Ecotoxicology
- Lung Cancer Treatments and Mutations
- Various Chemistry Research Topics
- Advanced Proteomics Techniques and Applications
- Atomic and Molecular Physics
- Computational Drug Discovery Methods
- Advanced Chemical Sensor Technologies
- Diet and metabolism studies
- Electrochemical Analysis and Applications
- Chemical Thermodynamics and Molecular Structure
- Traditional Chinese Medicine Analysis
- Molecular spectroscopy and chirality
- Urban Planning and Landscape Design
- Protein Degradation and Inhibitors
- Molecular Biology Techniques and Applications
Environmental Protection Agency
2017-2025
Vanderbilt University Medical Center
2020-2024
University of the West of England
2021-2023
University of Georgia
2011-2016
While grouping/read-across is widely used to fill data gaps, chemical registration dossiers are often rejected due weak category justifications based on structural similarity only. Metabolomics provides a route robust categories via evidence of shared molecular effects across source and target substances. To gain international acceptance, this approach must demonstrate high reliability, best-practice guidance required. The MetAbolomics ring Trial for CHemical groupING (MATCHING), comprising...
The structure of ions in water at a hydrophobic interface influences important processes throughout chemistry and biology. However, experiments to measure these structures are limited by the distribution configurations present inability selectively probe interfacial region. Here, protonated nanoclusters containing benzene produced gas phase, size-selected, investigated with infrared laser spectroscopy. Proton stretch, free OH, hydrogen-bonding vibrations uniquely define protonation sites...
Greater left ventricular (LV) wall stress is associated with adverse outcomes among patients prevalent heart failure (HF). Less known about the association between LV and incident HF.
The carbenium ion with nominal formula [C,H4,O](+) is produced from methanol or ethylene glycol in a pulsed-discharge supersonic expansion source. mass selected, and its infrared spectrum measured 2000 to 4000 cm(-1) using laser photodissociation spectroscopy the method of rare gas atom tagging. Computational chemistry predicts two isomers, methylene-oxonium cations. Predicted vibrational spectra based on scaled harmonic reduced dimensional treatments are compared experimental spectra....
High-resolution mass spectrometry is advantageous for monitoring physiological impacts and contaminant biotransformation products in fish exposed to complex wastewater effluent. We evaluated this technique using skin mucus from male female fathead minnows (Pimephales promelas) control water or treated effluent at 5, 20, 100% levels 21 d, an on-site, flow-through system providing real-time exposure. Both sex-specific non-sex-specific responses were observed the metabolome, latter suggesting...
Abstract In an attempt to produce the 2‐norbornyl cation (2NB + ) in gas phase, protonation of norbornene was accomplished a pulsed discharge ion source coupled with supersonic molecular beam. The C 7 H 11 size‐selected time‐of‐flight mass spectrometer and investigated infrared laser photodissociation spectroscopy using method “tagging” argon. resulting vibrational spectrum, containing sharp bands CH stretching fingerprint regions, compared that predicted by computational chemistry....
Abstract Assessment of ecological risks chemicals in the field usually involves complex mixtures known and unknown compounds. We describe use pathway‐based chemical biological approaches to assess risk Maumee River (OH, USA), which receives a variety agricultural urban inputs. Fathead minnows ( Pimephales promelas ) were deployed cages for 4 d at gradient sites along river adjoining tributaries 2012 during 2 periods (April June) 2016, conjunction with an automated system collect composite...
Pulsed discharges containing methanol or ethanol produce ions having the nominal formula [C,H(3),O](+), i.e. m/z = 31. Similar resulting from electron impact ionization in mass spectrometers are long recognized to have either CH(2)OH(+) protonated formaldehyde CH(3)O(+) methoxy cation structures. The H(2)OCH(+) oxonio-methylene structure has also been suggested by computational chemistry. To investigate these structures, expanded a supersonic beam, mass-selected time-of-flight spectrometer,...
Singly charged aluminum-benzene cation complexes are produced by laser vaporization in a pulsed supersonic expansion. The Al(+)(benzene)n (n = 1-4) ions mass selected and investigated with infrared photodissociation spectroscopy. Density functional theory (DFT) is employed to investigate the structures, energetics vibrational spectra of these complexes. Spectra C-H stretching region exhibit sharp multiplet bands similar pattern known for Fermi triad isolated benzene molecule. In fingerprint...
Pulsed discharges in supersonic expansions containing the vapor of different precursors (formaldehyde, methanol) produce m/z = 30 cations with formula [H2,C,O]+. The corresponding [H2,C,O]+ Ar complexes are produced under similar conditions argon added to expansion gas. These ions mass selected a time-of-flight spectrometer and studied infrared laser photodissociation spectroscopy. Spectra 2300-3000 cm−1 region very vibrational patterns for made from precursors. Computational studies...
Surface waters often contain a variety of chemical contaminants potentially capable producing adverse outcomes in both humans and wildlife due to impacts from industrial, urban, agricultural activity. Here, we report the results zebrafish liver (ZFL) cell-based lipidomics approach assess potential ecotoxicological effects complex contaminant mixtures using water collected eight impacted streams across United States mainland Puerto Rico. We initially characterized ZFL lipidome high resolution...
Protonated pyrrole cations are produced in a pulsed discharge/supersonic expansion source, mass-selected time-of-flight spectrometer, and studied with infrared photodissociation spectroscopy. Vibrational spectra both the fingerprint C-H/N-H stretching regions obtained using method of tagging argon. Sharp vibrational structure is compared to IR predicted by theory for possible α-, β-, N-protonated structures. The spectral differences among these isomers much larger than frequency shifts due...
[C2,H3,O](+) ions are generated with a pulsed discharge in supersonic expansion containing methyl acetate or acetone. These mass selected and their infrared spectra recorded via laser photodissociation the method of argon tagging. Computational chemistry is employed to investigate structural isomers spectra. The acetyl cation (CH3CO(+)) global minimum protonated ketene (CH2COH(+)) next lowest energy isomer (+176.2 kJ/mol). When as precursor, spectrum reveals that only formed. Partially...
This essay radically re-conceptualises architecture as a psycho-social subject entwined with the psychology of its creators and inhabitants. Seeking to understand architecture, it discusses innovative, transdisciplinary, practice-based methods derived from studies, psychoanalysis, conceptual art, explore consciousness unconsciousness buildings. It then tests those on case-study example – Oscar Niemeyer’s Communist Party headquarters in Paris speculate how psychological profiling may lead...
The CoNe+ diatomic cation is produced by laser vaporization in a pulsed-nozzle source and studied with photodissociation spectroscopy at visible wavelengths. Vibronic structure assigned to the 3Π2 ← 3Δ3 band system correlating Co+(3P2 3F4) + Ne asymptote. origin (13 529 cm−1) progression of 14 other vibrational bands are detected ending dissociation limit 191 cm−1. excited state energy therefore D0′ = 662 cm−1, an energetic cycle using this, energy, atomic transition produces ground D0″ 930...