dataesr/scientific-paragraphs-categorization huggingface dataset:
Estimated Daily per Capita Intake (MSDI Approach) The intake estimation is based on the MSDI approach, which involves the acquisition of data on the amounts used in food as flavourings  (SCF, 1999). These data are derived from surveys on annual production volumes in Europe. These surveys were conducted in 1995 by the International Organization of the Flavour Industry (IOFI), in which flavour manufacturers reported the total amount of each flavouring substance incorporated into food sold in the EU during the previous year  (IOFI, 1995). The intake approach does not consider the possible natural occurrence in food. Average per capita intake (MSDI) is estimated on the assumption that the amount added to food is consumed by 10 % of the population 7 (Eurostat, 1998). This is derived for candidate substances from estimates of annual volume of production provided by Industry and incorporates a correction factor of 0.
Subgroup A-Ic: Thiophenes with thiol-containing ring substituents No toxicity data were available for the three candidate substances in this subgroup  15. 087 and 15. 108]. The supporting substance 2-thienyl disulfide (2,2'-dithiodithiophene) [FL-no: 15. 008] was tested in a 90-day dietary feeding study in male and female rats at a single dose level of 0. 29 mg/kg bw/day  (Morgareidge and Oser, 1970). Body weight changes, food consumption, haematological and clinical chemistry parameters were assessed, urinalysis was undertaken and a comprehensive range of tissues were examined histopathologically. No changes were detected in any of the parameters assessed, and accordingly a NOAEL of 0. 29 mg/kg bw/day could be established.
Subgroup B-II: Thiazolines There were no toxicological data available for the three candidate substances in this subgroup. The supporting substance 2-(sec-butyl)-4,5-dimethyl-3-thiazoline [FL-no: 15. 029] was tested in a 90-day dietary feeding study in male and female rats (15/sex) at one dose level of approximately 1. 2 mg/kg bw/day  (Babish and Re, 1978). Body weight changes, food consumption, limited haematological and clinical chemistry parameters were assessed, urinalysis was undertaken and a comprehensive range of tissues were examined histopathologically. No changes were detected in any of the parameters assessed and accordingly a NOAEL of 1. 2 mg/kg bw/day could be established. The supporting substance 2-acetyl-2-thiazoline [FL-no: 15. 010] was tested in a 90-day dietary feeding study in male and female rats (8/sex).
This finding was not correlated to any other clinical or pathological changes. The author concluded that under the conditions of the study, the no-observed-adverse-effect level (NOAEL) for dietary administration of 5,6-dihydro-2,4,6-tri(2-methylpropyl)-4H-1,3,5-dithiazine ] was determined to be 140 m g / k g d i e t , equivalent to an estimated daily intake of 9. 3 mg/kg bw/day for males and 11. 0 mg/kg bw/day for females, respectively, based on the effects noted on the urinary bladder. The Panel agrees to this conclusion and used 9. 3 mg kg bw/day in the margin of safety assessment of the candidate substances in subgroup B-IV using the Procedure. Repeated dose toxicity data are summarised in Table  10.
Micronucleus assay 2-Acetyl-2-thiazoline [FL-no: 15. 010] was tested for the induction of chromosome damage and potential aneugenic effects in an in vitro micronucleus assay using duplicate human peripheral blood lymphocytes prepared from pooled blood from two healthy male volunteers. Treatments were performed both in the absence and presence of Aroclor 1254 induced rat liver S9-mix  (Watters, 2012). Cells were stimulated for 48 hours with phytohaemaglutinin to produce exponentially growing cells. A preliminary toxicity range-finding experiment was conducted with S9-mix and 3 hours treatment and without S9-mix with 3 and 24 hours treatment. Toxicity was evaluated as the effect of treatment on the Replication Index (RI). Twelve concentrations from 4. 6 to 1262 μg/mL were tested. The concentrations selected for the main experiment were based on toxicity data from this preliminary test.
One of the key elements in the Procedure is the subdivision of flavourings into three structural classes (I, II, III) for which thresholds of concern (human exposure thresholds) have been specified. Exposures below these thresholds are not considered to present a safety concern. Class I contains flavourings that have simple chemical structures and efficient modes of metabolism, which would suggest a low order of oral toxicity. Class II contains flavourings that have structural features that are less innocuous, but are not suggestive of toxicity. Class III comprises flavourings that have structural features that permit no strong initial presumption of safety, or may even suggest significant toxicity  (Cramer et al. , 1978). The thresholds of concern for these structural classes of 1800, 540 or 90 µg/person/day, respectively, are derived from a large database containing data on subchronic and chronic animal studies  (JECFA, 1996).
g. omega or omega-1 oxidations). Similar reactions have been discussed for alkylated pyrazines (EFSA CEF Panel, 2011a). In addition the candidate substance with aldehyde group. 074] may be expected to be oxidised to the corresponding carboxylic acid. Where applicable, conjugation with amino acids (e. g. glycine) or glucuronic acid may also be expected to occur  (EFSA, 2005; EFSA CEF Panel, 2011a; Scheline, 1968). Based on the MSDI exposure estimates (see Table  6 , Section 7, of the main text) it seems reasonable to assume that saturation of the metabolic pathways for the candidate substances in this FGE is unlikely, given these low levels of exposure to the candidate substances from their use as flavouring substances. Overall there is insufficient quantitative information to evaluate the extent of metabolism of ring substituent groups, and it is also very difficult, based on the data available, to assess how the presence of ring substituents and their positions at the ring influences metabolism of the rings itself, for any of the subgroups within this FGE.
REAL-TIME FLUORESCENCE IMAGING Fluorescence images were acquired using a customized digital imaging microscope. Excitation of cells at various wavelengths was achieved using a Polychrome V monochromator (Till Photonics, Germany). Light intensity was attenuated using neutral density filters. Emission wavelengths were controlled using a Lambda 10-3 controller (Sutter Instrument Company, USA). Fluorescence was visualized using an upright microscope Axioskop (Zeiss, Germany) equipped with a 60× waterimmersion objective (n. a. 0. 9; LumPlanFL, Olympus, USA). Fluorescent emitted light passed to a 16-bit digital camera Andor iXon EM+ (Andor Technology PLC, Northern Ireland). Images were acquired on a computer via a DMA serial transfer. All peripheral hardware control, image acquisition and image processing were achieved using Andor iQ software (Andor Technology PLC).
Incubations with the primary antibodies were performed at room temperature and slow shaking for 1 h, then overnight at 4 • C. Samples were rinsed three times in PBS. As secondary antibodies, either a Cy3-conjugated anti-rabbit IgG for detection of GFP or a Cy5-conjugated anti-mouse IgG for detection MAP2 (all 1:1500; Molecular Probes, Invitrogen) were used. Samples were then rinsed twice in PBS with one additional washing in PBS containing Hoechst 33342 (10 mg/ml; Sigma-Aldrich). Coverslips were mounted using Fluoromount™ (Sigma-Aldrich, St Louis, MO, USA). Images were acquired using a Leica SP5C confocal microscope using 40-60× oil-immersion objectives. Micrographs shown here are digital composites of Z-series scans of 5-15 optical sections through a depth of 1-6 μm. Final images were constructed with ImageJ software.
In vitro ANALYSIS In vitro characterization of H + and Cl --binding properties was performed by analysing fluorescence spectra variations with a multimodal plate reader (EnSpire; PerkinElmer) in 96-well plates. Acetic acid buffer (50 mM) was used to adjust the solution pH to around 5. 2, 100 mM PBS was used for the pH range 5. 2-8. 0 and 20 mM DEA buffer was used for the pH range 8. 0-8. 5. Temperature was kept constant at 20 ± 0. 5 • C and fluorescence spectra were acquired with 1-nm steps. Protein concentration was always kept constant at about 1 μM throughout every pH and Cl titration. The proton dissociation constant (pK a ) was obtained by fitting fluorescence data with the equation: F = A 1 + A 2 10 (pKa -pH) 1 + 10 (pKa -pH) which describes the effect of environmental proton concentration (pH) on chromophore fluorescence (F).
This reflects the fact that in the recorded cell the native value of [Cl -] i in cytoplasm is close to the [Cl -] p of 20 mM. Simultaneous monitoring of relative pH changes (R pH /R pH 0 ) showed that after transition to the whole-cell configuration pH i similarly decreased for all three cells recorded with different [Cl -] p but with identical pH (Figure  5C ). Calibration curves for Cl -obtained from six different [Cl -] p in physiological conditions were best fitted by a Logistic Dose-Response Sigmoidal Fit using the OriginPro 8. 5 program with the formula: R Cl = A2 + A1 -A2 1 + [Cl -]i K d p where R Cl is the fluorescence ratio for Cl -(F 458 /F 545 ), K d is the dissociation constant for Cl -binding, A1 and A2 are, respectively, the minimum and maximum asymptotic values of R Cl , and p is the power value.
ACKNOWLEDGMENTS We are grateful to  Dr. Paul A. Heppenstal  for critical reading of the manuscript. This study was supported for M. Mukhtarov by the  European Union Seventh Framework Programme  under grant agreement no. HEALTH-F2-2008-202088  (" Neurocypres" Project ), for L. Liguori by  Telethon n. GGP10138D  and for T. Waseem by  Federation of European Biochemical Societies (FEBS) Short Term Fellowship.
15  The surface tension is determined by the following equation: σ ρ π = Δ gV r f 2 cap (1) where Δρ is the density difference between the liquid and vapor phase, g is the gravitational acceleration, V is the drop volume, 2r cap is the outer diameter of the capillary, and f is a shape correction factor. The TVT2 software determines the correction factor f using a polynomial function proposed by Wilkinson. 16  The total accuracy of the surface tension determination is better than 0. 1 mN•m -1 and depends on the precision of the measurements of the capillary diameter, drop volume, and the density difference between liquid and vapor phases.
The analytical work was carried out using a Perichrom (France) gas chromatograph equipped with a thermal conductivity detector (TCD) connected to a data acquisition system. The need to acquire good « liquidliquid » equilibrium data is important, but it is also essential to be able to represent accurately using appropriate models and thus be able to calculate the phase equilibria in all conditions of use, for this the Simulis software from Prosim (Toulouse, France) is used with the NRTL  [7]  (Non Random Two Liquids) and UNIQUAC  [8]  (Universal Quasi Chemical) activity coefficient models to correlate the experimental data In this study the results for the systems (water-1propanol-1-pentanol) and (water-ethanol-1-pentanol) were considered. The reliability of the experimental data obtained was successfully verified by applying the Othmer-Tobias  [9] , Bachman  [10]  and Hand  [11]  correlations.
This is what is usually known as pegging. Reference  [24]  presents the pegging methods with their influence on the indicated calculated parameters. For our study, the cylinder pressure data were pegged by assuming that the in-cylinder pressure at 10 °CA after the intake BDC (±2°) was equal to the mean intake manifold absolute pressure. This method appears to be the best suited for low speeds and an untuned intake system, as is our case  [24]. Data acquisition and analysis of cycle-related parameters were performed with AVL's Indimodul 621 Hardware and Concerto software. Engine testing was conducted over 100 complete engine cycles for each sampling session. A p-V diagram displayed in real time was used to visually monitor combustion quality, which was judged statistically with the coefficient of variance (CoV) applied to some of the cycle parameters, as it will be shown later on.
Solubility of Dibenz(a,c)anthracene Solubility of DBA(a,c) was carried out in a temperature range between 298 K and 333 K. As shown in figure  3 , DBA presented an increasing solubility tendency with temperature, with values between 9. 10 -12 and 1. 10 -10 in molar fraction. Data were not compared to literature values, because no experimental values were found of the studied compound in the temperature range applied.
Characterization Powder X-ray diffraction (PXD) was conducted using a Bruker D8 diffractometer (Bruker Corporation, Billerica, MA, USA, Cu Kα source) or a PANalytical X'Pert Pro MPD powder diffractometer (Cu Kα 1 source) in capillary mode. The air-sensitive samples were ground into fine powders and placed in 0. 5 mm diameter sealed glass capillaries for data collection. Data were collected in the range 5° ≤ 2θ ≤ 85° using a 0. 0168° 2θ step size for 1 h for phase identification or 10° ≤ 2θ ≤ 110° for 12 h for structure refinement. PXD data were indexed and refined by least squares fitting using the CELREF software package  [6]. Structural refinements were conducted via the Rietveld method using the GSAS and EXPGUI packages  [7, 8]  The scale factor, zero point and background were refined in initial cycles, A shifted Chebyschev polynomial function (background function 1 in GSAS) was employed to model the background.
17  XAFS Study. The reduction of the supports was also analyzed by in situ X-ray absorption fine structure spectrometry (XAFS). Ga K-edge and Ce L III -edge XANES (X-ray absorption near edge structure) spectra were collected under 5% H 2 /He flow at 298, 423, 523, and 623 K at the beamline X19A of the NSLS. The same cell was used for the XANES experiments as that for in situ XRD, except that the sample was loaded into a kapton capillary and heated with hot air. The X-ray absorption spectra were taken repeatedly in the "fluorescence-yield mode" using an implanted planar silicon (PIPS) water-cooled detector. XAFS data were analyzed using the Athena and Artimis programs. 18  DFT Calculations. The VASP code  [19] [20] [21]  was used to determine total energies of pure ceria, pure gallia, and Ce75Ga75 model systems.
The Perdew-Burke-Ernzerhof functional was employed as implemented in the code to solve the Kohn-Sham equations. Projector-augmented wave (PAW) generated pseudopotentials  22, 23  replaced the core electrons (Ce, Ga_d, and O PAW_PBE as given in the VASP library), and the valence electrons were explicitly treated with a plane wave basis set with a 400 eV cutoff. A k-points mesh with points at a distance of ∼0. 05 Å -1 sampled the Brillouin zone. Geometrical optimizations of the stoichiometric systems were performed in two steps: first, the atoms were allowed to relax, and second, the volume of the cell was relaxed (for the latter, a cutoff of 500 eV was used). Then, the cell was kept fixed to the optimized cell parameter values and an oxygen atom was removed, allowing all the atoms to relax (cutoff 400 eV).
In separation design, mixture enthalpy data are important not only for determination of heat loads, but also for the design of distillation units. For fitting interaction parameters of g E , applicable for a larger temperature range, enthalpy of mixing data directly provide the temperature dependence of the activity coefficients. Therefore, a combination of vapor-liquid equilibrium and mostly excess enthalpy measurements is a good solution to cover a broad range of temperature. In this work, measurement of excess enthalpy for two interesting industrial binary systems {acetic acid-acrylic acid} and {acetic acid-propanoic acid} is carried. A standard Calvet calorimeter (C80) was employed to determine the excess molar enthalpies at 298. 15 K and atmospheric pressure of two binary systems. As far as we know, in the literature, no study on experimental data is carried out especially for {acetic acid-acrylic acid} mixtures.
Model predictions in planar contraction flow Velocity measurements were then used as entry data to solve the constitutive model and birefringence measurements were used for comparison of first principal stress difference model predictions on the flow symmetry axis. The comparison is shown in Figure  4. It appeared that the model was able to quantitatively predict transient planar elongation stresses for non-homogeneous strain rates. Predictions were then rather good in this regime, compared to what was obtained in our previous study  [15]  using a different model  [5] , without the need to adjust the set of nonlinear parameters. The slightly poor quantitative prediction at very low flow rates can be attributed to the fact that either 3D effects (for both velocity and stress fields) can occur for such low flow rates  [21, 22] , or to the fact that a tighter coupling between modes  [23]  were not considered here.
Samples were heated using 2. 45 GHz MW radiation, generated by a 20-1000 W Astex AX2110 source, and the cavity could be tuned remotely by moving a sliding short circuit, permitting control of  the efficiency of MW heating. Reaction temperature was monitored using a fiber-optic probe. EDXRD data were collected on Station 16. 4 at the Daresbury Synchrotron Radiation Source. Analysis of the EDXRD data revealed that MW synthesis of zeolite SIZ-4 followed a significantly different reaction route than that seen for conventional synthesis of this material, with direct synthesis of the target zeolite being observed (Figure  26 ) and no evidence of the intermediate phases that had been reported previously for conventional heating pathways. It was suggested that this difference could be attributed to a more rapid onset of crystallization under MW heating.
Vaucher et al. also used in-situ synchrotron X-ray diffraction (SXRD) to study the mechanism of MW synthesis of Ti-Al intermetallics. 206 Ti-Al phases are conventionally prepared using combustion synthesis, and previous studies predicted different synthesis mechanisms at slow and high heating rates. In the MW heating experiment, elemental Ti and Al precursors were heated in sapphire capillaries in the in-situ setup described above. PXD patterns were collected at 10 s intervals, and temperature was monitored using an optical pyrometer. The resulting time-resolved PXD data were used to establish a reaction mechanism, which was found to proceed via a molten aluminum stage, in contrast with expectations from previous publications. Data were also used to perform a quantitative evaluation of the kinetics of the synthesis.
In 2003, Harrison et al. performed the first in-situ neutron diffraction experiments on solid-state materials under MW heating. Single-crystal and powder neutron diffraction experiments were performed upon a crystal of aspirin and a sample of barium titanate powder, respectively. 208 Both experiments made use of bespoke MW reactors. For the single-crystal experiment, the aspirin crystal was mounted on a custom-made (MW transparent) aluminum nitride pin and the MWs were delivered to the sample by means of parallel plate vanadium waveguides, as shown in Figure  29. The temperature of the sample was set by cooling the sample pin with a cryostat, which in turn controlled the temperature of the crystal. Single-crystal neutron diffraction data were collected at 100, 200, and 300 K using the SXD diffractometer at the ISIS Facility, Rutherford Appleton Laboratory, with the MW power output set at a constant 40 W.
Vanadium has a coherent neutron scattering cross section close to zero (σ c = 0. 0183 barn), 209 so there was no significant Bragg diffraction from this window. The reaction temperature could be monitored using an optical pyrometer, and the output MW power was controlled using the output from the pyrometer via a PC. Single-crystal and powder diffraction experiments gave contrasting results. Refinement of the single-crystal data showed a significant increase in the isotropic and anisotropic displacement parameters when the aspirin crystal was subjected to MW irradiation, as can be seen in Figure  31. However, the increase in the displacement parameters is approximately the same for all atoms, so there is no evidence for nonuniform equipartition of energy within the structure. The observations are explained by MW irradiation serving simply to heat the sample, with the energy distributed rapidly to all parts of the molecule, on the time scale of neutron diffraction.
In-situ powder neutron diffraction data was collected at various temperatures using the D2B instrument at the Institut Laue-Langevin (ILL) in Grenoble. The setup of the apparatus for the D2B diffractometer is shown in Figure  32. The authors observed evidence which could be interpreted as nonthermal MW effect in their results, with MW heating leading to structural changes contrasting to those from the use of conventional heating. An alteration in the ionic diffusion pathway was also inferred in the MW-heated sample, which could not be attributed to the presence of an electric field alone. Given the applications of in-situ PND described above in addressing the possible "non-thermal" effects of a MW field in solid-state synthesis, it is valuable in this section to consider briefly the nature of nonthermal MW effects in the solid state and the challenges associated with their validation experimentally.
ACKNOWLEDGMENTS D. H. G. thanks the  STFC  for a studentship for H. J. K, ScotCHEM  for a studentship for N. T. R and the  University of Glasgow/ GRPE  for a studentship for LC. D. H. G. and S. W. K. thank the Chemical Reviews Review dx. doi. org/10. 1021/cr4002353| Chem. Rev. 2014, 114, 1170-1206  University of Nottingham  for a studentship for S. R. V. D. H. G. and T. D. D. thank the  University of Glasgow  for a studentship for J. L. K.
EXAFS Measurements A detailed structural characterization of the Rh catalysts was performed by using Rh K-edge EXAFS measurements, which were performed on the Rh samples under ambient conditions (i. e. fresh samples) and following an in situ reduction at room temperature under H 2 (i. e. reduced samples). The EXAFS results were used to determine the local structure of Rh atoms, as well as to identify the effects of ceria and zirconia. [41]  Therefore, the RhÀRh coordination numbers that were determined by using EXAFS were utilized to estimate the amount of metallic Rh in the system. The RhÀO occupations were used to assess the amount of Rh that was oxidized. The Fourier-transform Rh K-edge EXAFSs for the 4 wt %-supported Rh samples are presented in Figure  8. The k 3 -weighted EXAFS (where k is the photoelectron wave number) and the corresponding fitting and Fourier transform data of the 1.
BET surface area measurements: The surface area data was obtained by using a Micrometrics GEMINI III 2375 surface-area analyzer. TEM: An electron microscope (Tecnai F20) at the Johnson Matthey Technology Centre was used to obtain the TEM images. The microscope was operated at 200 keV with a point resolution of < 2. It was also equipped with a HAADF detector for STEM, as well as an EDX detector. This instrumentation is capable of detecting even very small metal particles (ca. 3 nm) through Z contrast and by analyzing selected points by using EDX spectroscopy. The fresh supported Rh samples were dispersed in ethanol and deposited on a perforated carbon foil, which was supported on a copper grid.