Moussab/ORKG-training-evaluation-set huggingface dataset:
Research field: Organic Chemistry
Title: One-step synthesis of α/β cyano-aqua cobinamides from vitamin B12 with Zn(II) or Cu(II) salts in methanol
Abstract: This short communication describes the screening of various metal salts for the preparation of cyano-aqua cobinamides from vitamin B12 in methanol. ZnCl 2 and Cu(NO 3 ) 2 ·3H 2 O have been identified as most active for this purpose and represent useful alternatives to the widely applied Ce(III) method that requires excess cyanide.
Extracted statement — Solvent: Methanol
Research field: Organic Chemistry
Title: Microwave-Assisted Cobinamide Synthesis
Abstract: We present a new method for the preparation of cobinamide (CN)2Cbi, a vitamin B12 precursor, that should allow its broader utility. Treatment of vitamin B12 with only NaCN and heating in a microwave reactor affords (CN)2Cbi as the sole product. The purification procedure was greatly simplified, allowing for easy isolation of the product in 94% yield. The use of microwave heating proved beneficial also for (CN)2Cbi(c-lactone) synthesis. Treatment of (CN)2Cbi with triethanolamine led to (CN)2Cbi(c-lactam).
Extracted statement — Major reactant: NaCN
Research field: Organic Chemistry
Title: Visible-light photoredox-catalyzed C–O bond cleavage of diaryl ethers by acridinium photocatalysts at room temperature
Abstract: Abstract Cleavage of C–O bonds in lignin can afford the renewable aryl sources for fine chemicals. However, the high bond energies of these C–O bonds, especially the 4-O-5-type diaryl ether C–O bonds (~314 kJ/mol) make the cleavage very challenging. Here, we report visible-light photoredox-catalyzed C–O bond cleavage of diaryl ethers by an acidolysis with an aryl carboxylic acid and a following one-pot hydrolysis. Two molecules of phenols are obtained from one molecule of diaryl ether at room temperature. The aryl carboxylic acid used for the acidolysis can be recovered. The key to success of the acidolysis is merging visible-light photoredox catalysis using an acridinium photocatalyst and Lewis acid catalysis using Cu(TMHD) 2 . Preliminary mechanistic studies indicate that the catalytic cycle occurs via a rare selective electrophilic attack of the generated aryl carboxylic radical on the electron-rich aryl ring of the diphenyl ether. This transformation is applied to a gram-scale reaction and the model of 4-O-5 lignin linkages.
Extracted statement — Product: Phenol
Research field: Organic Chemistry
Title: Oxidative Depolymerization of Lignin in Ionic Liquids
Abstract: Beech lignin was oxidatively cleaved in ionic liquids to give phenols, unsaturated propylaromatics, and aromatic aldehydes. A multiparallel batch reactor system was used to screen different ionic liquids and metal catalysts. Mn(NO(3))(2) in 1-ethyl-3-methylimidazolium trifluoromethanesulfonate [EMIM][CF(3)SO(3)] proved to be the most effective reaction system. A larger scale batch reaction with this system in a 300 mL autoclave (11 g lignin starting material) resulted in a maximum conversion of 66.3 % (24 h at 100 degrees C, 84x10(5) Pa air). By adjusting the reaction conditions and catalyst loading, the selectivity of the process could be shifted from syringaldehyde as the predominant product to 2,6-dimethoxy-1,4-benzoquinone (DMBQ). Surprisingly, the latter could be isolated as a pure substance in 11.5 wt % overall yield by a simple extraction/crystallization process.
Extracted statement — Product: Phenol
Research field: Organic Chemistry
Title: Catalysis Meets Nonthermal Separation for the Production of (Alkyl)phenols and Hydrocarbons from Pyrolysis Oil
Abstract: A simple and efficient hydrodeoxygenation strategy is described to selectively generate and separate high-value alkylphenols from pyrolysis bio-oil, produced directly from lignocellulosic biomass. The overall process is efficient and only requires low pressures of hydrogen gas (5 bar). Initially, an investigation using model compounds indicates that MoCx /C is a promising catalyst for targeted hydrodeoxygenation, enabling selective retention of the desired Ar-OH substituents. By applying this procedure to pyrolysis bio-oil, the primary products (phenol/4-alkylphenols and hydrocarbons) are easily separable from each other by short-path column chromatography, serving as potential valuable feedstocks for industry. The strategy requires no prior fractionation of the lignocellulosic biomass, no further synthetic steps, and no input of additional (e.g., petrochemical) platform molecules.
Extracted statement — Product: phenol
Research field: Organic Chemistry
Title: Anatase TiO2 Activated by Gold Nanoparticles for Selective Hydrodeoxygenation of Guaiacol to Phenolics
Abstract: Gold nanoparticles on a number of supporting materials, including anatase TiO2 (TiO2-A, in 40 nm and 45 μm), rutile TiO2 (TiO2-R), ZrO2, Al2O3, SiO2 , and activated carbon, were evaluated for hydrodeoxygenation of guaiacol in 6.5 MPa initial H2 pressure at 300 °C. The presence of gold nanoparticles on the supports did not show distinguishable performance compared to that of the supports alone in the conversion level and in the product distribution, except for that on a TiO2-A-40 nm. The lack of marked catalytic activity on supports other than TiO2-A-40 nm suggests that Au nanoparticles are not catalytically active on these supports. Most strikingly, the gold nanoparticles on the least-active TiO2-A-40 nm support stood out as the best catalyst exhibiting high activity with excellent stability and remarkable selectivity to phenolics from guaiacol hydrodeoxygenation. The conversion of guaiacol (∼43.1%) over gold on the TiO2-A-40 nm was about 33 times that (1.3%) over the TiO2-A-40 nm alone. The selectivity o...
Extracted statement — Product: phenol
Research field: Organic Chemistry
Title: Hydrodeoxygenation of Guaiacol over Carbon-Supported Metal Catalysts
Abstract: Catalytic bio‐oil upgrading to produce renewable fuels has attracted increasing attention in response to the decreasing oil reserves and the increased fuel demand worldwide. Herein, the catalytic hydrodeoxygenation (HDO) of guaiacol with carbon‐supported non‐sulfided metal catalysts was investigated. Catalytic tests were performed at 4.0 MPa and temperatures ranging from 623 to 673 K. Both Ru/C and Mo/C catalysts showed promising catalytic performance in HDO. The selectivity to benzene was 69.5 and 83.5 % at 653 K over Ru/C and 10Mo/C catalysts, respectively. Phenol, with a selectivity as high as 76.5 %, was observed mainly on 1Mo/C. However, the reaction pathway over both catalysts is different. Over the Ru/C catalyst, the OCH3 bond was cleaved to form the primary intermediate catechol, whereas only traces of catechol were detected over Mo/C catalysts. In addition, two types of active sites were detected over Mo samples after reduction in H2 at 973 K. Catalytic studies showed that the demethoxylation of guaiacol is performed over residual MoOx sites with high selectivity to phenol whereas the consecutive HDO of phenol is performed over molybdenum carbide species, which is widely available only on the 10Mo/C sample. Different deactivation patterns were also observed over Ru/C and Mo/C catalysts.
Extracted statement — catalyst: Ru/C
Research field: Pathogenic Microbiology
Title: Resistance Evolution Against Antimicrobial Peptides in Staphylococcus aureus Alters Pharmacodynamics Beyond the MIC
Abstract: Antimicrobial peptides (AMPs) have been proposed as a promising class of new antimicrobials partly because they are less susceptible to bacterial resistance evolution. This is possibly caused by their mode of action but also by their pharmacodynamic characteristics, which differ significantly from conventional antibiotics. Although pharmacodynamics of antibiotic resistant strains have been studied, such data are lacking for AMP resistant strains. Here, we investigated if the pharmacodynamics of the Gram-positive human pathogen Staphylococcous aureus evolve under antimicrobial peptide selection. Interestingly, the Hill coefficient (kappa κ) evolves together with the minimum inhibition concentration (MIC). Except for one genotype, strains harboring mutations in menF and atl, all mutants had higher kappa than the non-selected sensitive controls. Higher κ results in steeper pharmacodynamic curve and, importantly, in a narrower mutant selection window. S. aureus selected for resistance to melittin displayed cross resistant against pexiganan and had as steep pharmacodynamic curves (high κ) as pexiganan-selected lines. By contrast, the pexiganan-sensitive tenecin-selected lines displayed lower κ. Taken together, our data demonstrate that pharmacodynamic parameters are not fixed traits of particular drug/strain interactions but actually evolve under drug treatment. The contribution of factors such as κ and the maximum and minimum growth rates on the dynamics and probability of resistance evolution are open questions that require urgent attention.
Extracted statement — antimicobials used in study: Pexiganan
Research field: Pathogenic Microbiology
Title: Evolution of Staphylococcus aureus under Vancomycin Selective Pressure: the Role of the Small-Colony Variant Phenotype
Abstract: ABSTRACT Staphylococcus aureus small-colony variants (SCVs) often persist despite antibiotic therapy. Against a 108-CFU/ml methicillin-resistant S. aureus (MRSA) (strain COL) population of which 0%, 1%, 10%, 50%, or 100% was an isogenic hemB knockout (Ia48) subpopulation displaying the SCV phenotype, vancomycin achieved maximal reductions of 4.99, 5.39, 4.50, 3.28, and 1.66 log10 CFU/ml over 48 h. Vancomycin at ≥16 mg/liter shifted a population from 50% SCV cells at 0 h to 100% SCV cells at 48 h, which was well characterized by a Hill-type model (R2 > 0.90).
Extracted statement — antimicobials used in study: Vancomycin
Research field: Pharmacology
Title: EFFECT OF PIOGLITAZONE AND GEMFIBROZIL ADMINISTRATION ON C-REACTIVE PROTEIN LEVELS IN NON-DIABETIC HYPERLIPIDEMIC RATS
Abstract: ABSTRACTOBJECTIVE: To assess and compare anti-inflammatory effect of pioglitazone and gemfibrozil by measuring C-reactive protein (CRP) levels in high fat fed non-diabetic rats.METHODS: A comparative animal study was conducted at the Post Graduate Medical Institute, Lahore, Pakistan in which 27, adult healthy male Sprague Dawley rats were used. The rats were divided into three groups. Hyperlipidemia was induced in all three groups by giving hyperlipidemic diet containing cholesterol 1.5%, coconut oil 8.0% and sodium cholate 1.0%. After four weeks, Group A (control) was given distilled water, Group B was given pioglitazone 10mg/kg body weight and Group C was given gemfibrozil 10mg/kg body weight as single morning dose by oral route for four weeks. CRP was estimated at zero, 4th and 8th week.RESULTS: There was significant increase in the level of CRP after giving high lipid diet from mean±SD of 2.59±0.28mg/L, 2.63±0.32mg/L and 2.67±0.23mg/L at 0 week to 3.55±0.44mg/L, 3.59±0.34mg/L and 3.6±0.32mg/L at 4th week in groups A, B and C respectively.Multiple comparisons by ANOVA revealed significant difference between groups at 8th week only. Post hoc analysis disclosed that CRP level was significantly low in pioglitazone treated group having mean±SD of 2.93±0.33mg/L compared to control group’s 4.42±0.30mg/L and gemfibrozil group’s 4.28±0.39mg/L. The p-value in each case was <0.001, while difference between control and gemfibrozil was not statistically significant.CONCLUSION: Pioglitazone is effective in reducing hyperlipidemia associated inflammation, evidenced by decreased CRP level while gemfibrozil is not effective.KEY WORDS: Pioglitazone (MeSH); Gemfibrozil (MeSH); Hyperlipidemia (MeSH); Anti-inflammatory (MeSH); C-reactive protein (MeSH).
Extracted statement — Data: p-value
Research field: Pharmacology
Title: EFFECT OF PIOGLITAZONE AND GEMFIBROZIL ADMINISTRATION ON C-REACTIVE PROTEIN LEVELS IN NON-DIABETIC HYPERLIPIDEMIC RATS
Abstract: ABSTRACTOBJECTIVE: To assess and compare anti-inflammatory effect of pioglitazone and gemfibrozil by measuring C-reactive protein (CRP) levels in high fat fed non-diabetic rats.METHODS: A comparative animal study was conducted at the Post Graduate Medical Institute, Lahore, Pakistan in which 27, adult healthy male Sprague Dawley rats were used. The rats were divided into three groups. Hyperlipidemia was induced in all three groups by giving hyperlipidemic diet containing cholesterol 1.5%, coconut oil 8.0% and sodium cholate 1.0%. After four weeks, Group A (control) was given distilled water, Group B was given pioglitazone 10mg/kg body weight and Group C was given gemfibrozil 10mg/kg body weight as single morning dose by oral route for four weeks. CRP was estimated at zero, 4th and 8th week.RESULTS: There was significant increase in the level of CRP after giving high lipid diet from mean±SD of 2.59±0.28mg/L, 2.63±0.32mg/L and 2.67±0.23mg/L at 0 week to 3.55±0.44mg/L, 3.59±0.34mg/L and 3.6±0.32mg/L at 4th week in groups A, B and C respectively.Multiple comparisons by ANOVA revealed significant difference between groups at 8th week only. Post hoc analysis disclosed that CRP level was significantly low in pioglitazone treated group having mean±SD of 2.93±0.33mg/L compared to control group’s 4.42±0.30mg/L and gemfibrozil group’s 4.28±0.39mg/L. The p-value in each case was <0.001, while difference between control and gemfibrozil was not statistically significant.CONCLUSION: Pioglitazone is effective in reducing hyperlipidemia associated inflammation, evidenced by decreased CRP level while gemfibrozil is not effective.KEY WORDS: Pioglitazone (MeSH); Gemfibrozil (MeSH); Hyperlipidemia (MeSH); Anti-inflammatory (MeSH); C-reactive protein (MeSH).
Extracted statement — Material: rats
Research field: Physical Chemistry
Title: Counterion-Mediated Crossing of the Cyanine Limit in Crystals and Fluid Solution: Bond Length Alternation and Spectral Broadening Unveiled by Quantum Chemistry
Abstract: Absorption spectra of Cyanine+Br- salts show a remarkable solvent dependence in non-/polar solvents, exhibiting a narrow, sharp band shapes in dichloromethane but broad features in toluene; this change was attributed to ion pair association, breaking the symmetry of the cyanine, similar to the situation in the crystals (P.-A. Bouit et al, J. Am. Chem. Soc. 2010, 132, 4328). Our density functional theory (DFT) based quantum mechanics/molecular mechanics (QM/MM) calculations of the crystals evidence the crucial role of specific asymmetric anion positioning on the symmetry breaking. Molecular dynamics (MD) simulations prove the ion pair association in non-polar solvents. Time-dependent DFT vibronic calculations in toluene show that ion pairing, controlled by steric demands, induces symmetry breaking in the electronic ground state. This largely broadens the spectrum in very reasonable agreement with experiment, while the principal pattern of vibrational modes is retained. The current findings allow to establish a unified picture on symmetry breaking of polymethine dyes in fluid solution.
Extracted statement — Counterion: Br-
Research field: Place and Environment
Title: Using Persona Descriptions to Inform Library Space Design
Abstract: Practical implications Personas are a practical and meaningful tool for thinking about library space and service design in the development stage. Several examples of library spaces that focus on the needs of specific personas are provided.
Extracted statement — Has method: Personas
Research field: Planetary Sciences
Title: Martian minerals components at Gale crater detected by MRO CRISM hyperspectral images
Abstract: Gale Crater on Mars has the layered structure of deposit covered by the Noachian/Hesperian boundary. Mineral identification and classification at this region can provide important constrains on environment and geological evolution for Mars. Although Curiosity rove has provided the in-situ mineralogical analysis in Gale, but it restricted in small areas. Compact Reconnaissance Imaging Spectrometer for Mars (CRISM) aboard the Mars Reconnaissance Orbiter (MRO) with enhanced spectral resolution can provide more information in spatial and time scale. In this paper, CRISM near-infrared spectral data are used to identify mineral classes and groups at Martian Gale region. By using diagnostic absorptions features analysis in conjunction with spectral angle mapper (SAM), detailed mineral species are identified at Gale region, e.g., kaolinite, chlorites, smectite, jarosite, and northupite. The clay minerals' diversity in Gale Crater suggests the variation of aqueous alteration. The detection of northupite suggests that the Gale region has experienced the climate change from moist condition with mineral dissolution to dryer climate with water evaporation. The presence of ferric sulfate mineral jarosite formed through the oxidation of iron sulfides in acidic environments shows the experience of acidic sulfur-rich condition in Gale history.
Extracted statement — Supplimentary Information:  Smectite
Research field: Planetary Sciences
Title: Silica polymorphs in lunar granite: Implications for granite petrogenesis on the Moon
Abstract: Abstract Granitic lunar samples largely consist of granophyric intergrowths of silica and K-feldspar. The identification of the silica polymorph present in the granophyre can clarify the petrogenesis of the lunar granites. The presence of tridymite or cristobalite would indicate rapid crystallization at high temperature. Quartz would indicate crystallization at low temperature or perhaps intrusive, slow crystallization, allowing for the orderly transformation from high-temperature silica polymorphs (tridymite or cristobalite). We identify the silica polymorphs present in four granitic lunar samples from the Apollo 12 regolith using laser Raman spectroscopy. Typically, lunar silica occurs with a hackle fracture pattern. We did an initial density calculation on the hackle fracture pattern of quartz and determined that the volume of quartz and fracture space is consistent with a molar volume contraction from tridymite or cristobalite, both of which are less dense than quartz. Moreover, we analyzed the silica in the granitic fragments from Apollo 12 by electron-probe microanalysis and found it contains up to 0.7 wt% TiO2, consistent with initial formation as the high-temperature silica polymorphs, which have more open crystal structures that can more readily accommodate cations other than Si. The silica in Apollo 12 granitic samples crystallized rapidly as tridymite or cristobalite, consistent with extrusive volcanism. The silica then inverted to quartz at a later time, causing it to contract and fracture. A hackle fracture pattern is common in silica occurring in extrusive lunar lithologies (e.g., mare basalt). The extrusive nature of these granitic samples makes them excellent candidates to be similar to the rocks that compose positive relief silicic features such as the Gruithuisen Domes.
Extracted statement — Relavance: Cristobalite
Research field: Planetary Sciences
Title: Silica polymorphs in lunar granite: Implications for granite petrogenesis on the Moon
Abstract: Abstract Granitic lunar samples largely consist of granophyric intergrowths of silica and K-feldspar. The identification of the silica polymorph present in the granophyre can clarify the petrogenesis of the lunar granites. The presence of tridymite or cristobalite would indicate rapid crystallization at high temperature. Quartz would indicate crystallization at low temperature or perhaps intrusive, slow crystallization, allowing for the orderly transformation from high-temperature silica polymorphs (tridymite or cristobalite). We identify the silica polymorphs present in four granitic lunar samples from the Apollo 12 regolith using laser Raman spectroscopy. Typically, lunar silica occurs with a hackle fracture pattern. We did an initial density calculation on the hackle fracture pattern of quartz and determined that the volume of quartz and fracture space is consistent with a molar volume contraction from tridymite or cristobalite, both of which are less dense than quartz. Moreover, we analyzed the silica in the granitic fragments from Apollo 12 by electron-probe microanalysis and found it contains up to 0.7 wt% TiO2, consistent with initial formation as the high-temperature silica polymorphs, which have more open crystal structures that can more readily accommodate cations other than Si. The silica in Apollo 12 granitic samples crystallized rapidly as tridymite or cristobalite, consistent with extrusive volcanism. The silica then inverted to quartz at a later time, causing it to contract and fracture. A hackle fracture pattern is common in silica occurring in extrusive lunar lithologies (e.g., mare basalt). The extrusive nature of these granitic samples makes them excellent candidates to be similar to the rocks that compose positive relief silicic features such as the Gruithuisen Domes.
Extracted statement — Rock type: Granite
Research field: Planetary Sciences
Title: Silica polymorphs in lunar granite: Implications for granite petrogenesis on the Moon
Abstract: Abstract Granitic lunar samples largely consist of granophyric intergrowths of silica and K-feldspar. The identification of the silica polymorph present in the granophyre can clarify the petrogenesis of the lunar granites. The presence of tridymite or cristobalite would indicate rapid crystallization at high temperature. Quartz would indicate crystallization at low temperature or perhaps intrusive, slow crystallization, allowing for the orderly transformation from high-temperature silica polymorphs (tridymite or cristobalite). We identify the silica polymorphs present in four granitic lunar samples from the Apollo 12 regolith using laser Raman spectroscopy. Typically, lunar silica occurs with a hackle fracture pattern. We did an initial density calculation on the hackle fracture pattern of quartz and determined that the volume of quartz and fracture space is consistent with a molar volume contraction from tridymite or cristobalite, both of which are less dense than quartz. Moreover, we analyzed the silica in the granitic fragments from Apollo 12 by electron-probe microanalysis and found it contains up to 0.7 wt% TiO2, consistent with initial formation as the high-temperature silica polymorphs, which have more open crystal structures that can more readily accommodate cations other than Si. The silica in Apollo 12 granitic samples crystallized rapidly as tridymite or cristobalite, consistent with extrusive volcanism. The silica then inverted to quartz at a later time, causing it to contract and fracture. A hackle fracture pattern is common in silica occurring in extrusive lunar lithologies (e.g., mare basalt). The extrusive nature of these granitic samples makes them excellent candidates to be similar to the rocks that compose positive relief silicic features such as the Gruithuisen Domes.
Extracted statement — Relavance: Quartz