Miracle-dz/UniFAR-FTUs huggingface dataset:
Intuitive Staging Correlates With King’s Clinical Stage

Abstract Background: Clinical stage in amyotrophic lateral sclerosis (ALS) can be assigned using King’s staging with a simple protocol based on the number of CNS regions involved and the presence of significant nutritional or respiratory failure. It is important that the assigned clinical stage matches expectations, and generally corresponds with how a health care professional would intuitively stage the patient. We therefore investigated the relationship between King’s clinical ALS stage and ALS stage as intuitively assigned by health care professionals. Methods: We wrote 17 case vignettes describing people with ALS at different disease stages from very early limited disease involvement through to severe, multi-domain disease. During two workshops, we asked health care professionals to intuitively stage the vignettes and compared the answers with the actual King’s clinical ALS stage. Results: There was a good correlation between King’s clinical ALS stage and intuitively assigned stage, with a Spearman’s Rank correlation coefficient of 0.64 (p < 0.001). There was no difference in the intuitive stages assigned by practitioners of different types or at different levels of experience. Conclusions: Across a spectrum of ALS scenarios, King’s clinical ALS stage corresponds to intuitive ALS stage as assigned by a range of health care professionals.
Impact of albumin to globulin ratio on survival outcomes of patients with metastatic renal cell carcinoma.

OBJECTIVE The albumin to globulin ratio (AGR) has been demonstrated to be associated with survival outcomes in various tumor types. However, the prognostic value of AGR in patients with metastatic renal carcinoma (mRCC) remains unclear. Therefore, this study aimed to investigate the impact of AGR values in predicting overall survival (OS) of patients with mRCC treated with targeted therapy. MATERIAL AND METHODS A total of 163 patients with mRCC treated with targeted therapy between 2008 and 2019 were enrolled. The AGR value was measured as AGR: albumin/(total protein-albumin). The Kaplan-Meier method with long-rank testing and Cox proportional hazard models were used to estimate the correlation of AGR with OS. RESULTS The receiver operating characteristic curve analysis showed that the optimal cut-off value of AGR in predicting OS was 1.11 with a sensitivity of 37.25% and specificity of 85.25% (area under curve, 0.62; 95% confidence interval [CI], 0.54-0.69; p=0.005). OS was significantly higher in patients with AGR>1.11 than in those with AGR≤1.11 (36.2 vs. 12.4 months; p<0.001). After adjustment for the number of covariates, multivariate Cox regression analysis identified a high AGR as an independent indicator of better OS (hazard ratio, 0.476; 95% CI, 0.304-0.745; p=0.001). CONCLUSION Our results suggested that AGR value, which is an easily obtainable and cost-effective marker in routine biochemistry testing, could function as an independent predictor of OS in patients with mRCC treated with targeted therapy.
Seed-Mediated Growth Technique for the Preparation of a Silver Nanoshell on a Silica Sphere

Silver−silica composite particles with a core−shell structure were been obtained. The thickness of the silver nanoshell could be easily tailored by varying the number of deposition cycles. The method for fabricating such particles was based on a seed-mediated growth technique, where metal silver nanoparticles tethered on a silica sphere served as nucleation sites for the growth of a silver nanoshell overlayer. The approach using seeds of the same materials as the shell metal could avoid effects caused by additional metals. Such seeding enlargement of the tethered nanoparticles helped to plant a complete and a more close-packed silver shell layer. The optical properties of core−shell particles had been investigated. By changing the thickness of the silver nanoshell, the optical properties could be tailored as expected.
GIAO-HDFT scaling factor for 13C NMR chemical shifts calculation†

In this paper, we present a GIAO-HDFT scaling factor study, in which we intent to investigate the ability of GIAO-HDFT/cc-pVDZ to achieve a high cost-effectiveness ratio. A set of 22 small molecules providing 27 different 13C chemical shifts determined in the gas phase was used. Geometry optimizations were performed for a single molecule in a gas phase using B3LYP/cc-pVDZ, B3LYP/aug-cc-pVDZ, B3PW91/cc-pVDZ and B3PW91/aug-cc-pVDZ level of theory. NMR chemical shifts were computed at the B3LYP and B3PW91 with cc-pVnZ (n = 2–3) and augment aug-cc-pVnZ (n = 2–3) levels using the GIAO method and are given relative to that of TMS calculated at the same level of theory. Despite the calculation approximations the chemical shifts calculated at the B3PW91/cc-pVDZ//B3PW91/cc-pVDZ using a simple relationship (δscalc = 1.02 δcalc − 0.92, where δcalc and δscalc are the calculated and the linearly scaled values of the 13C chemical shifts, respectively) were able to yield MAD and RMS errors as small as those obtained with other GIAO-HDFT (B3LYP, B3PW91 and OPBE) with bigger basis sets, such as 6-311 + G(2d,p) and cc-pVTZ. The used approach also proved successful in distinguishing regioisomers, but, unfortunately, it lacks the ability to distinguish between diastereoisomers, a task otherwise proved to be very difficult to accomplish. Copyright © 2010 John Wiley & Sons, Ltd.
Gas phase ion chemistry and photochemistry of ions generated from perfluoropropylene. Photodissociation of the perfluoroallyl cation

The mass spectrometry, gas phase ion chemistry, and photochemistry of positive ions generated from perfluoropropylene are reported. Fragmentation mechanisms are formulated with the use of breakdown diagrams and metastable ion information. Trapped ion cyclotron resonance studies conducted with the major ions CF/sub 3//sup +/, C/sub 2/F/sub 4//sup +/, C/sub 3/F/sub 5//sup +/, and C/sub 3/F/sub 6//sup +/ demonstrate that CF/sub 3//sup +/ alone reacts by fluoride transfer to generate C/sub 3/F/sub 5//sup +/. The ions C/sub 2/F/sub 4//sup +/, C/sub 3/F/sub 5//sup +/, and C/sub 3/F/sub 6//sup +/ are unreactive with perfluoropropylene neutrals, making it possible to examine their photochemistry while trapped for periods up to three seconds and irradiated with a mercury-xenon arc lamp. Only the C/sub 3/F/sub 5//sup +/ ion, which is assumed to be the perfluoroallyl cation, is observed to dissociate upon photoexcitation, yielding CF/sub 3//sup +/ and C/sub 2/F/sub 2/. Interestingly, this decomposition pathway also corresponds to the most intense metastable peak observed in the ion kinetic energy spectrum. The CF/sub 3//sup +/ produced photochemically reacts to regenerate C/sub 3/F/sub 5//sup +/, leading to a photostationary state, which is analyzed in terms of the photodissociation and bimolecular reaction kinetics. The excitation function for photodissociation of C/submore » 3/F/sub 5//sup +/ obtained using a monochromator set for a bandpass of 75 A exhibits an onset at 295 +- 10 nm and lambda/sub max/ 270 nm at which wavelength a photodissociation cross section of sigma(lambda/sub max/) congruent to 0.2 A/sup 2/ is estimated. These results are compared to theoretical calculations of excitation energies for allyl cations and to absorption spectra measured for allyl cations in solution. Possible reasons for the failure to observe photodissociation of the parent ion are discussed. « less
Roles of Laser Light and Heat in Formation of Single-Wall Carbon Nanotubes by Pulsed Laser Ablation of CxNiyCoy Targets at High Temperature

Laser ablations were performed on CxNiyCoy targets (x, y = 98.8, 0.6 or 91, 4.5) using a Nd:YAG pulsed laser. Influences of the laser-beam intensity and atmospheric temperature on the structures of target surfaces and carbonaceous deposits were compared. These influences were found to be similar except for the following; the diameter did not change enormously when the laser-beam intensity was varied, while it decreased and its distribution range was widened as the atmospheric temperature decreased. The quantity of carbon expelled from the target was determined mainly by the laser-beam intensity, and the quantity of Ni and Co removed from the target was affected by both the laser-beam intensity and the atmospheric temperature. These results indicate that the atmospheric temperature controls the chemical reaction of carbon by which single-wall carbon nanotubes are formed, while the laser-beam intensity controls the process by which carbon, Ni, and Co are expelled from the target.
ESR of the Triplet States of Randomly Oriented Molecules

The observation of the Δm = 1 transitions of the triplet states of randomly oriented molecules by electron spin resonance (ESR) is discussed. The shape of the absorption curve permits the ready determination of the zero‐field parameters from the spectrum. In a derivative presentation, the widths of the lines observed give direct information on environmental and hyperfine broadening. Computer simulations of triplet spectra are presented. Good agreement is found with the observed spectra of phosphorescent and ground‐state triplets.
Six-dimensional quantum calculations of highly excited vibrational energy levels of hydrogen peroxide and its deuterated isotopomers

We report accurate calculations of vibrational energy levels of HOOH, DOOD, and HOOD up to 10 000 cm−1 above the zero-point energy levels on a high-quality ab initio potential energy surface. These energies were determined by the Lanczos algorithm based on repetitive matrix-vector multiplication. The six-dimensional vibrational Hamiltonian in the diatom–diatom Jacobi coordinate system was discretized in a mixed basis/grid representation. A direct product potential optimized discrete variable representation was used for the radial coordinates, while nondirect product spherical harmonics were employed for the angular degrees of freedom. The calculation and storage of the potential matrix in the angular finite basis representation were avoided by using a series of one-dimensional pseudo-spectral transformations to a direct product angular coordinate grid. The diatom–diatom exchange symmetry, when applicable, was incorporated into the basis, which significantly enhanced the efficiency for symmetric isotopomer.
Two-dimensional vibrational spectroscopy of the amide I band of crystalline acetanilide: Fermi resonance, conformational substates, or vibrational self-trapping?

Two-dimensional infrared (2D-IR) spectroscopy is applied to investigate acetanilide, a molecular crystal consisting of quasi-one-dimensional hydrogen bonded peptide units. The amide-I band exhibits a double peak structure, which has been attributed to different mechanisms including vibrational self-trapping, a Fermi resonance, or the existence of two conformational substates. The 2D-IR spectrum of crystalline acetanilide is compared with that of two different molecular systems: (i) benzoylchloride, which exhibits a strong symmetric Fermi resonance and (ii) N-methylacetamide dissolved in methanol which occurs in two spectroscopically distinguishable conformations. Both 2D-IR spectra differ significantly from that of crystalline acetanilide, proving that these two alternative mechanisms cannot account for the anomalous spectroscopy of crystalline acetanilide. On the other hand, vibrational self-trapping of the amide-I band can naturally explain the 2D-IR response.
Validated Selective HPLC-DAD Method for the Simultaneous Determination of Diclofenac Sodium and Lidocaine Hydrochloride in Presence of Four of Their Related Substances and Potential Impurities

This study presents a selective high-performance liquid chromatography (HPLC) with diode array detection (DAD) method for the simultaneous estimation of diclofenac sodium and lidocaine hydrochloride in presence of four of their related substances and potential impurities, namely, 2,6-dimethylaniline (DMA), 2,6-dichloroaniline (DCA), N-phenyl-2,6-dichloroaniline (PDCA), and N-chloroacetyl-N-phenyl-2,6-dichloroaniline (CPDCA). Some of these related substances are reported as degradation products as well. Effective chromatographic separation was achieved using Waters Symmetry C18 column, (3.9 × 150 mm, 5 μm particle size) with gradient elution of the mobile phase composed of 0.05 M orthophosphoric acid and acetonitrile. The gradient elution started with 5% (by volume) acetonitrile, ramped up linearly to 65% in 5 min then kept constant till the end of the run. The mobile phase was pumped at a flow rate of 1.5 mL min−1. The multiple wavelength detector was set at 220 nm, and quantification of both drugs was ba.
Molecular simulation of phase equilibria for mixtures of polar and non-polar components

Grand canonical histogram-reweighting Monte Carlo simulations were used to obtain the phase behaviour of several binary mixtures. The main goal of this work was to test the predictive capabilities of recently developed intermolecular potential models that accurately reproduce the phase behaviour of pure components. These united-atom potentials utilize the exponential-6 functional form for repulsive and dispersion interactions and fixed point charges for electrostatic interactions. The mixtures studied were n-pentane—methane, ethane—CO2, propane—CO2, n-pentane-CO2, H2O-ethane, CH3OH-n-hexane and CH3OH-CO2. The conventional Lorentz-Berthelot combining rules, as well as a set of combining rules due to Kong (1973, J. chem. Phys., 59, 2464) were used to obtain unlike-pair potential parameters. The Lorentz—Berthelot rules generally result in more attractive unlike-pair interactions than the Kong rules. For the n-alkane—CO2 systems, predicted phase diagrams are in excellent agreement with experiment when the Kon.
Preparation and properties of water‐soluble polyester surfactants. II. Preparation and surface activity of silicone‐modified polyester surfactants

We prepared a novel series of water-soluble silicone-modified polyesters [poly(ethylene glycol) (PEG)-silicone polyesters] by reacting organopolysiloxane with a hydroxy-terminated polyester. The polyesters were obtained by the polymerization of maleic anhydride and PEGs (molecular weights = 2000, 4000, 6000, 8000, and 10000). These water-soluble PEG-silicone polyesters can be used as auxiliaries in dyeing process because they exhibit good surface activities such as surface tension, low foaming, and wetting power. The presence of these surfactants also retarded the rate of nylon dyeing with acid dyes. The retarding effect and low-foaming property of these novel PEG-silicone polyesters make it possible for these surfactants to be used as leveling agents for modern nylon dyeing with acid dyes.
Selective Sulfur Dioxide Removal Using Organic Solvents

It has been found that sulfur dioxide solubility in organic solvents can be well-correlated by Lewis basicity numbers. Mixtures of sulfur dioxide and solvent (N-methylpyrrolidone (NMP), N,N‘-(dimethylpropylene)urea (DMPU) and methyldiethanolamine (MDEA)) have been prepared in a 1:1 mole ratio at low temperatures. The melting points of the mixtures are measured, and the mixtures have been analyzed by infrared, ultraviolet−visible, and nuclear magnetic resonance spectroscopy. The solubility of sulfur dioxide has been measured in NMP and DMPU at 25 °C. At sulfur dioxide concentrations of 0.2−0.6 kPa, the solubility is determined using a continuous stirred tank reactor. The absorption of sulfur dioxide proved to be completely reversible. A model where physical and chemical interactions are incorporated showed good correlation with the experimental results.
Low Friction Achieved Using Repulsive Van Der Waals Forces: A Nanotribology Study With Colloid Probe AFM

We show that extremely low friction can be achieved with the use of a divergent, pre-contact “surface force” — the repulsive, so called van der Waals force. In almost all cases this force is attractive, but for certain combinations of materials it manifests repulsively and at short separations (of the order of molecular distances) the load bearing capacity provided by the force is large. We have used the Atomic Force Microscope (AFM) in colloid probe mode to measure the friction between sub-microscopic contacts in the presence of such a force and have achieved a friction coefficient of the order of 0.0002. © 2005 ASME
One-step synthesis of fluorescent carbon nanoparticles by laser irradiation

Fluorescent carbon nanoparticles (CNPs) were synthesized by laser irradiation of a suspension of carbon powders in organic solvent. The surface modification on the CNPs was fulfilled simultaneously with the formation of the CNPs, and tunable light emission could be generated by selecting appropriate solvents. The origin of the luminescence was attributed to carboxylate ligands on the surface of the CNPs.
ESTIMATION OF GENETIC PARAMETERS AND BREEDING VALUES FROM SINGLE- AND MULTIPLE-TRAIT ANIMAL MODELS ANALYSES FOR FRIESIAN CATTLE IN EGYPT

The objectives of this study were to estimate genetic parameters and breeding values for some productive, reproductive and growth traits of Friesian cows by using univariate and multivariate animal models analyses. Data on 305-day milk yield (305-dMY), lactation period (LP), number of services per conception (NOS), age at first calving (AFC), birth weight of calf (BW) and weaning weight of calf (WW) from 1011 first lactation records of Friesian cows daughters of 705 dams and 103 sires for a period of 19 years (1977 to 1995) were used to estimate genetic parameters and breeding values. Singleand multi-trait heritability animal models were used to estimate parameters based on restricted maximum likelihood methodology. Fixed effects in the model varied depending on the individual trait. Single-trait analysis of 305-dMY, LP, NOS, AFC, BW and WW, was investigated as a method to genetic parameters and breeding values for individual traits. Multiple-trait analysis (four traits) including 305-dMY, LP, NOS and AFC; and multiple-trait analysis (two traits) included BW and WW were performed. Statistical Analysis System (SAS) was utilizing to investigate the effect of fixed effects on these traits using mixed model procedure. The overall means (± standard deviations) of 305-dMY, LP, NOS, AFC, BW and WW were 2737±25.6 kg, 334±112 day, 2.28±1.86 service, 31.8±5.84 months, 29.0±4.25 and 95.6±9.40 kg, respectively. Minor differences in Heritability estimates (h2) obtained from single versus multi-trait animal model analyses for most studied traits. Heritability estimates for single-traits analysis were 0.27, 0.12, 0.04, 0.25, 0.19 and 0.06 for 305-dMY, LP, NOS, AFC, BW and WW, respectively. Meanwhile, h2 for multiple-traits analysis were 0.28, 0.03, 0.04, 0.31, 0.04 and 0.10 for 305-dMY, LP, NOS, AFC, BW, WW, respectively. Genetic correlations (rG) of 305-dMY and each of fertility traits (NOS and AFC) were unfavourable (0.49 and 0.39, respectively), between NOS and AFC was 0.97 and between BW and WW was 0.71 suggesting that 305-dMY could be considered in a fertility index. However, there were important differences in breeding value predictions for the same trait between singleand multiple-trait analyses. Breeding values for all animals regarding 305-dMY ranged from -3.43 to 5.62 and -4.38 to 7.67 kg for single versus multiple-trait analyses, respectively. The corresponding values for AFC were -4.01 to 7.94 and -3.92 to 6.94 months, respectively. It is recommended that selecting for milk production alone would lead to decline in genetic merit for fertility traits considered here, where milk production has antagonistic rG with NOS. Results of genetic correlations suggest that because of single-trait method is biased due to selection for 305-dMY, a multiple-trait analysis is recommended for production and reproduction traits if all traits are recorded. The genetic parameters estimated from field test records allow to achieve genetic progress in 305-dMY and AFC of Friesian cattle.
Solution-processable iridium complexes for efficient orange-red and white organic light-emitting diodes†

Two homoleptic and heteroleptic cyclometalated iridium complexes containing the 2-phenylbenzothiozole derivative as the main ligand, 1 and 2, have been synthesized and characterized as efficient orange-red phosphors. Triarylamine was introduced as an important substituent into the 6-position of the benzothiazole ring to tune the photonic and electronic properties of these complexes. Different from most of small molecular iridium complexes, 1 and 2 are solution-processable and their neat films can be obtained by a spin-coating method. Furthermore, their homogeneously dispersed films in a small molecular matrix, 4,4′-N,N′-dicarbazolebiphenyl (CBP), were successfully prepared by solution method even with low doping levels. Organic light-emitting diodes (OLEDs) were fabricated by solution processing the emitting layer containing 1 and 2 as doped emitters in the CBP host. Efficient orange-red electroluminescence by using 5 wt% 2 as the dopant was realized with a maximum efficiency of 14.49 cd A−1 (7.38 lm W−1 and 8.73%) and Commission Internationale de l'Eclairage (CIE) coordinates of (0.60, 0.40), which are among the highest luminance efficiency ever reported for partially solution-processed red and orange-red OLEDs so far. In addition, two-element white OLEDs were achieved with these orange-red phosphors and the traditional blue emitter by spin coating the emission layer. A maximum luminance efficiency of 8.97 cd A−1 and CIE of (0.33, 0.35) were realized.
Electrochemically constructed p-Cu2O/n-ZnO heterojunction diode for photovoltaic device

Polycrystalline n-ZnO/p-Cu2O heterojunctions have been fabricated by low-temperature eletrodepositions of ZnO and Cu2O layers in aqueous solutions. The condition for forming the Cu2O layer significantly reflected the electrical rectification characteristic and the photovoltaic performance, and the heterojunction fabricated under optimized conditions showed an excellent electrical rectification characteristic and a photovoltaic performance of 1.28% in conversion efficiency under an AM 1.5 illumination.
Emulsion compression and coalescence under enhanced gravity studied with in-situ microscopy

We report the results of experiments and numerical calculations of compression and coalescence in a monodisperse oil-in-water emulsion upon centrifugation. A custom-built setup allows in-situ monitoring of a rotating bilayer of emulsion droplets using an optical microscope. The oil volume fraction in a compressed layer of oil droplets stabilized against coalescence was measured experimentally as a function of time for different radial accelerations. The sedimentation was simulated using CFD in order to test the applicability of the computationalmethod and the Ishii-Zuber drag law for very high dispersed phase volume fractions. Quantitative agreement of emulsion sedimentation as a function of time between the experiments and simulations is good at higher accelerations, but decreases with decreasing accelerations. Coalescence in a centrifuged emulsion, which was destabilized prior to centrifugation by adding sodium chloride, was also quantified. The growth of a pure oil phase on top of the droplet layer was measured as a function of time. From the growth rate, a characteristic time for droplet coalescence with the pure oil phase was deduced The experimental method may serve as a tool to study the compression and coalescence kinetics of emulsions under enhanced gravity, which may be of use to assess emulsion stability for industrial applications. Possible improvements of the current experimental setup are also discussed