The DFT and MP2 calculations were carried out using the Gaussian 09 program.42 The hybrid density functional ωB97X-D/6-31+G(d,p),43 (link) which includes empirical dispersion corrections, was used for geometry optimizations and to calculate the interaction energies. This method was also featured in a recent, extensive study of anions interacting with benzenoid surfaces.28 (link) Subsequently, MP2/6-311G(d,p) energies were obtained from single-point calculations on the ωB97X-D geometries.44 –47 The corresponding calculations with the OPLS-AA7 and OPLS-AAP13 –15 (link) force fields were carried out with the MCPRO program.41 (link) The OPLS-AA parameters for aromatic hydrocarbons were used;31 specifically, carbon atoms with attached hydrogen atoms have a partial charge qC = −0.115 e and Lennard-Jones parameters σCC = 3.55 Å and εCC = 0.07 kcal/mol, while the corresponding parameters for the hydrogen atoms are qH = +0.115 e, σCH = 3.55 Å, and εCH = 0.07 kcal/mol. All other carbons are uncharged Lennard-Jones particles with σCC = 3.55 Å and εCC = 0.07 kcal/mol. Standard OPLS-AA parameters were used for chloride ion, potassium ion, and TIP3P and TIP4P water.48 ,49 The polarizable OPLS-AAP force field is obtained from OPLS-AA by adding inducible dipoles, μ i = αiEq i, which are calculated for each non-hydrogen atom i in the presence of the electric field Eq i generated by the permanent charges. The polarization energy is then given by Epol = −(1/2)Σμ i·Eq i. For aromatic carbon atoms, αC was assigned as 1.0 Å3.14
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Hydrocarbons, Aromatic
Hydrocarbons, Aromatic
Hydrocarbons, Aromatic are a class of organic compounds contaning one or more benzene rings.
They are found in many natural and synthetic sources, including fossil fuels, and have a wide range of industrial and commercial applications.
These compounds exhibit unique chemical and physical properties due to the delocationalized pi-electron system of the benzene ring.
Researching aromatic hydrocarbon compounds is crucial for understanding their behavior, synthesis, and potential uses in fields like energy, materials science, and pharmaceuticals.
PubCompare.ai can help optimize this research by idntifying the best protocols from literature, preprints, and patents, ensuring reproducibility and accuracy.
They are found in many natural and synthetic sources, including fossil fuels, and have a wide range of industrial and commercial applications.
These compounds exhibit unique chemical and physical properties due to the delocationalized pi-electron system of the benzene ring.
Researching aromatic hydrocarbon compounds is crucial for understanding their behavior, synthesis, and potential uses in fields like energy, materials science, and pharmaceuticals.
PubCompare.ai can help optimize this research by idntifying the best protocols from literature, preprints, and patents, ensuring reproducibility and accuracy.
Most cited protocols related to «Hydrocarbons, Aromatic»
Anions
Carbon
Chlorides
Electricity
Hybrids
Hydrocarbons, Aromatic
Hydrogen
Potassium
Benzene
Carbon
Childbirth
Filtration
Hydrocarbons, Aromatic
Hydrogen
Hydrogen-6
Radius
Vision
Alexa Fluor 647
anthracene
Antigens
Benzo(a)pyrene
Biosensors
chrysene
Creosote
Fluorescent Dyes
Gas Chromatography-Mass Spectrometry
Hydrocarbons, Aromatic
Petroleum
phenanthrene
Polycyclic Hydrocarbons, Aromatic
Polymethyl Methacrylate
pyrene
Toluene
Exhaled breath can be used to assess volatile fraction of the systemic uptake, regardless of route of entry (presumably dermal in this case) (Pleil and Lindstrom, 1998 (link); Pleil, 2008 ). We measured the concentrations of combustion products in exhaled breath samples collected pre-, post-, and 6-h post-exposure. The firefighters were instructed to take a deep breath in and then forcefully exhale into the Bio-VOC™ sampler (Markes International, Wilmington, DE, USA) until they had fully expired their breath, permitting the sampler to collect alveolar air. We then pushed the collected alveolar air through Markes Carbograph 2TD/Carbograph 1TD thermal desorption tubes using a plunger. The samples were analyzed for aromatic hydrocarbons (benzene, toluene, ethyl benzene, xylene, and styrene) and semi-volatile PAHs (naphthalene, anthracene, phenanthrene, fluoranthene, and pyrene) using a gas chromatography/mass spectrometry (GC/MS) method described in Sobus et al. (2008) (link).
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anthracene
Benzene
ethylbenzene
fluoranthene
Gas Chromatography-Mass Spectrometry
Hydrocarbons, Aromatic
naphthalene
phenanthrene
Polycyclic Hydrocarbons, Aromatic
pyrene
Styrene
Toluene
Xylene
As described
in detail in theSI , ten single-end and
two paired-end shotgun DNA libraries were constructed and sequenced
with 454 and Illumina technology, respectively. Following quality
control and assembly,20 (link)−22 assembled contigs and singletons longer than 200
bp were submitted to the Integrated Microbial Genomes and Metagenomics
(IMG/M) system23 (link) for annotation. Functional
profiling focused on the presence of genes for O2-independent
and O2-dependent degradation of aromatic hydrocarbons,
as well as of genes for methanogenesis and methane oxidation.
in detail in the
two paired-end shotgun DNA libraries were constructed and sequenced
with 454 and Illumina technology, respectively. Following quality
control and assembly,20 (link)−22 assembled contigs and singletons longer than 200
bp were submitted to the Integrated Microbial Genomes and Metagenomics
(IMG/M) system23 (link) for annotation. Functional
profiling focused on the presence of genes for O2-independent
and O2-dependent degradation of aromatic hydrocarbons,
as well as of genes for methanogenesis and methane oxidation.
DNA Library
Genes
Genome, Microbial
Hydrocarbons, Aromatic
Methane
Methanobacteria
Most recents protocols related to «Hydrocarbons, Aromatic»
HPPI-TOFMS, which consisted of a vacuum ultraviolet (VUV) lamp-based HPPI ion source and an orthogonal acceleration time-of-flight (TOF) mass analyzer, was used to detect and analyze the breath samples. A commercial VUV-Kr lamp with a photon energy of 10.6 eV was adopted in this platform. Most VOCs with an ionization potential lower than 10.6 eV were ionized in the ionization region directly [32 (link)]. Breath samples were directly introduced through a 250 μm i.d. 0.60 m long stainless-steel capillary. The HPPI ion source works in soft HPPI ionization mode, which will produce mostly radical cations (M+) by ionization reaction as M + hγ → M+ + e. Then, the ion transmission system effectively transferred these ions from the ion source into the orthogonal acceleration, reflection TOFMS mass analyzer. The TOFMS signals were recorded by a 400 ps time-to-digital conversion rate at 25 kHz, and all the mass spectra were accumulated for 60 s. Thus, it takes 1 min for one sample to go through a detection. A spectrogram with 31,666 data pairs was extracted from each exhaled breath sample. Based on the flight time and m/z calibration on the standard gas with nine compounds at a concentration of 1 ppmv, the timeline of flight can be transferred as m/z, which is in the range of (0, 350). The TOFMS signals were positively correlated with the concentration of the VOC ions. The detection limit is down to 0.015 ppbv (parts per billion by volume) for aliphatic and aromatic hydrocarbons [28 (link)]. The gas-phase breath sample was directly inhaled into the ionization region through a 250 μm i.d. 0.60 m long capillary from the sampling bag. The TOF signals were recorded by a time-to-digital converter, and all the mass spectra were accumulated for 60 s. Mass spectrum peaks with m/z < 350 were detected by HPPI-TOFMS for each exhaled breath sample. The noise-reducing and base-line correction were implemented via anti-symmetric wavelet transformation, which was achieved by Python package pywavelets [33 (link)]. To transfer the discrete signal of mass spectra data to standard breathomics data, we calculate the area of the strongest peak in the range of [x − 0.1, x + 0.1) as the feature of VOC with m/z close to x. In this study, 1500 breathomics data were detected for machine learning (ML) model construction in the ions m/z range of [20, 320) with an interval of 0.2. A statistical analysis based feature selection was executed to avoid model over-fitting, in which the features without significant difference (p > 0.05) were excluded before model training.
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Acceleration
BaseLine dental cement
Capillaries
Cations
Fingers
Hydrocarbons, Aromatic
Hypophosphatasia, Infantile
Ions
Mass Spectrometry
polysucrose-400
Python
Reflex
Seizures
Stainless Steel
TimeLine
Transmission, Communicable Disease
Vacuum
Determination of gaseous products (hydrocarbons from the BTEX group) released from the tested moulding sands was carried out using gas chromatography. The test methodology was consistent with the described patent [35 ] and the literature [8 ,36 (link),37 (link)]: gasses were released during pouring the measuring shapes with liquid metal adsorbed on a layer of activated carbon. The adsorbed products were eluted with diethyl ether ((C2H5)2O) obtaining research material for the quantitative analysis of aromatic hydrocarbons. The amount of solvent needed to fully extract the compounds from the BTEX group of the gasses adsorbed on the column with activated carbon was 40 mL (in four cycles of 10 mL). The extracts obtained for individual samples were analysed by gas chromatography with a flame ionization detector FID according to the following process parameters: an initial temperature of 40 °C (3 min hold) was raised at 10 °C/min to 150 °C (5 min hold) using constant helium flow of 1 cm3/min during the whole analysis. The split ratio was 1:30 and the sample size was 1 µL. The separated gaseous products were identified using the Thermo Scientific TRACE Ultra gas chromatograph, equipped with a 30 m long RTX 5MS (ResteK, Bellefonte, PA, USA) chromatographic column with an internal diameter of 0.25 mm. The internal standard was a mixture of BTEX dissolved in diethyl ether prepared in the appropriate weight ratio.
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Charcoal, Activated
Chromatography
Ethyl Ether
Flame Ionization
Gas Chromatography
Gases
Helium
Hydrocarbons
Hydrocarbons, Aromatic
Metals
Solvents
NR-binding activation/inhibition effects were evaluated applying a panel of quantitative Chemical Activated Luciferase gene eXpression (CALUX) gene assays developed by BDS (Amsterdam, the Netherlands [25 (link),26 (link)]. Licensed reporter cell lines were used: the Estrogen Receptor alpha (ERα) and the Androgen Receptor (AR) with the respective antagonistic version (Anti-ERα and Anti-AR) and the Aryl hydrocarbon Receptor (AhR). The tests were performed by LAB D and LAB C, adapting the OECD No. 455 [27 (link)] as well as OECD No. 458 for AR CALUX [28 (link)].
Briefly, cells were seeded in a 96-well plate (VWR, Dietikon, Switzerland) and incubated for 24 h at 37 °C, 5% CO2 and 100% humidity. After the incubation, cells were exposed in triplicates to concentration series representing a full dose–response curve of reference compounds for each test: 17β-Estradiol (E2) for ERα CALUX, Dihydrotestosterone (DHT) for AR CALUX and Benzo(a)pyrene (B(a)P) for AhR CALUX. In addition, a serial dilution of each of the different migrates were exposed in triplicates. After 24 h of exposure for cytotoxicity, ERα, AR and 4 h of exposure for poly-aromatic hydrocarbons (PAH) of exposure, the luciferase activity is measured with a luminometer plate reader (Mithras, Berthold, Germany).
Evaluation of antagonistic effect was performed at fixed concentration (EC50) of agonist in presence of serial dilutions of the antagonistic reference. For the Anti-AR CALUX, the agonist is DHT at the EC50 0.3 nM and the antagonist is Flutamide. For the Anti-ERα CALUX, the agonist is E2 at the EC50 6.0 nM and the antagonist is Tamoxifen. Blank, negative control and cell control were tested on each plate.
To discriminate between activity induction and potential cytotoxic effect, two approaches were applied: (LAB C) used an in-well multiplex method RealTime-Glo™ MT Cell Viability Assay (Promega, Dübendorf, Switzerland) [29 (link)] and (LAB D) used a cell line designed for that purpose (Cytotox CALUX) using the tributyltin acetate substance as reference [30 (link)].
Briefly, cells were seeded in a 96-well plate (VWR, Dietikon, Switzerland) and incubated for 24 h at 37 °C, 5% CO2 and 100% humidity. After the incubation, cells were exposed in triplicates to concentration series representing a full dose–response curve of reference compounds for each test: 17β-Estradiol (E2) for ERα CALUX, Dihydrotestosterone (DHT) for AR CALUX and Benzo(a)pyrene (B(a)P) for AhR CALUX. In addition, a serial dilution of each of the different migrates were exposed in triplicates. After 24 h of exposure for cytotoxicity, ERα, AR and 4 h of exposure for poly-aromatic hydrocarbons (PAH) of exposure, the luciferase activity is measured with a luminometer plate reader (Mithras, Berthold, Germany).
Evaluation of antagonistic effect was performed at fixed concentration (EC50) of agonist in presence of serial dilutions of the antagonistic reference. For the Anti-AR CALUX, the agonist is DHT at the EC50 0.3 nM and the antagonist is Flutamide. For the Anti-ERα CALUX, the agonist is E2 at the EC50 6.0 nM and the antagonist is Tamoxifen. Blank, negative control and cell control were tested on each plate.
To discriminate between activity induction and potential cytotoxic effect, two approaches were applied: (LAB C) used an in-well multiplex method RealTime-Glo™ MT Cell Viability Assay (Promega, Dübendorf, Switzerland) [29 (link)] and (LAB D) used a cell line designed for that purpose (Cytotox CALUX) using the tributyltin acetate substance as reference [30 (link)].
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AHR protein, human
Androgen Antagonists
Androgen Receptor
Androgen Receptor Antagonists
Androgens
antagonists
AR protein, human
Benzo(a)pyrene
Biological Assay
Cell Lines
Cells
Cell Survival
Chymosin C
Cytotoxin
Dihydrotestosterone
Estradiol
fluoromethyl 2,2-difluoro-1-(trifluoromethyl)vinyl ether
Flutamide
Gene Expression
Genes
Humidity
Hydrocarbons, Aromatic
Luciferases
Poly A
Promega
Psychological Inhibition
Tamoxifen
Technique, Dilution
tributyltin acetate
The bulk shales were crushed into powder in a rotary mill. The
homogenized powdered samples were extracted using a Soxhlet apparatus
with a mixture of dichloromethane-methanol (9:1 v/v) for 72 h. Then,
the extracts were fractionated using two-phase silica gel column liquid
chromatography. Total hydrocarbons were separated from polar compounds
by eluting the extractable organic matter (EOM) with n-hexane/dichloromethane (4:1 v/v). Then, the total hydrocarbons were
separated into aliphatic hydrocarbons, which were collected by eluting
with n-hexane, and aromatic hydrocarbons, which were
collected by eluting with n-hexane/dichloromethane
(4:1 v/v).
homogenized powdered samples were extracted using a Soxhlet apparatus
with a mixture of dichloromethane-methanol (9:1 v/v) for 72 h. Then,
the extracts were fractionated using two-phase silica gel column liquid
chromatography. Total hydrocarbons were separated from polar compounds
by eluting the extractable organic matter (EOM) with n-hexane/dichloromethane (4:1 v/v). Then, the total hydrocarbons were
separated into aliphatic hydrocarbons, which were collected by eluting
with n-hexane, and aromatic hydrocarbons, which were
collected by eluting with n-hexane/dichloromethane
(4:1 v/v).
Dietary Fiber
Hydrocarbons
Hydrocarbons, Aromatic
Liquid Chromatography
Methanol
Methylene Chloride
n-hexane
Silica Gel
This work carried
out a high-resolution and systematic core sampling
of well Z101 in the YQ city, southern Ordos Basin, and the well location
is shown inFigure 1 . The lithology of the samples is gray and black, black mud shale,
black oil sandstone, gray and dark gray mud siltstone, and gray and
dark gray silt mudstone (Figure 1 ). The samples range from Chang 3 to 8 members of the
Yanchang Formation. Representative samples were selected for organic
and inorganic geochemical analyses. The tests included total organic
matter content, organic carbon and kerogen stable carbon isotopes,
aliphatic and aromatic hydrocarbons, gas chromatography–mass
spectrometry, stable carbon isotopic compositions of individual hydrocarbons,
and major/trace elements.
out a high-resolution and systematic core sampling
of well Z101 in the YQ city, southern Ordos Basin, and the well location
is shown in
black oil sandstone, gray and dark gray mud siltstone, and gray and
dark gray silt mudstone (
Yanchang Formation. Representative samples were selected for organic
and inorganic geochemical analyses. The tests included total organic
matter content, organic carbon and kerogen stable carbon isotopes,
aliphatic and aromatic hydrocarbons, gas chromatography–mass
spectrometry, stable carbon isotopic compositions of individual hydrocarbons,
and major/trace elements.
Carbon
Carbon Isotopes
Gas Chromatography
Hydrocarbons
Hydrocarbons, Aromatic
Trace Elements
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More about "Hydrocarbons, Aromatic"
Aromatic hydrocarbons, also known as arenes or aryl compounds, are a class of organic compounds that contain one or more benzene rings.
These versatile molecules are found in a wide range of natural and synthetic sources, including fossil fuels, and have a diverse range of industrial and commercial applications.
The unique chemical and physical properties of aromatic hydrocarbons, such as their delocalized pi-electron system, make them crucial for understanding energy, materials science, and pharmaceutical research and development.
Exploring the world of aromatic hydrocarbons involves understanding the behavior, synthesis, and potential uses of these compounds.
Researchers often utilize tools like 2,2′-azobis (2,4-dimethylvaleronitrile), T-SOL 100, and Ethanol to study the properties and reactions of these molecules.
Advanced analytical techniques, such as Enhanced ChemStation and Eclipse E800 systems, can provide valuable insights into the composition and structure of aromatic hydrocarbons.
In addition to their chemical properties, the presence of sulfur, zinc oxide (ZnO), and other elements in aromatic hydrocarbon samples can have significant implications for their behavior and applications.
Researchers may employ methods like HO-250 and ASE 200 to extract and analyze these compounds, while techniques involving nitric acid can be used to modify and transform aromatic hydrocarbons for specific purposes.
By optimizing research on aromatic hydrocarbons, scientists and engineers can unlock new possibilities in fields ranging from energy production and materials science to pharmaceutical development.
PubCompare.ai is a powerful tool that can help researchers identify the best protocols from literature, preprints, and patents, ensuring reproducibility and accuracy in their work.
Experince the future of research optimization today and explore the exciting world of aromatic hydrocarbons!
These versatile molecules are found in a wide range of natural and synthetic sources, including fossil fuels, and have a diverse range of industrial and commercial applications.
The unique chemical and physical properties of aromatic hydrocarbons, such as their delocalized pi-electron system, make them crucial for understanding energy, materials science, and pharmaceutical research and development.
Exploring the world of aromatic hydrocarbons involves understanding the behavior, synthesis, and potential uses of these compounds.
Researchers often utilize tools like 2,2′-azobis (2,4-dimethylvaleronitrile), T-SOL 100, and Ethanol to study the properties and reactions of these molecules.
Advanced analytical techniques, such as Enhanced ChemStation and Eclipse E800 systems, can provide valuable insights into the composition and structure of aromatic hydrocarbons.
In addition to their chemical properties, the presence of sulfur, zinc oxide (ZnO), and other elements in aromatic hydrocarbon samples can have significant implications for their behavior and applications.
Researchers may employ methods like HO-250 and ASE 200 to extract and analyze these compounds, while techniques involving nitric acid can be used to modify and transform aromatic hydrocarbons for specific purposes.
By optimizing research on aromatic hydrocarbons, scientists and engineers can unlock new possibilities in fields ranging from energy production and materials science to pharmaceutical development.
PubCompare.ai is a powerful tool that can help researchers identify the best protocols from literature, preprints, and patents, ensuring reproducibility and accuracy in their work.
Experince the future of research optimization today and explore the exciting world of aromatic hydrocarbons!