dataesr/scientific-paragraphs-categorization huggingface dataset:
25 As shown before (Fig. 4 ), the correlation times obtained at different temperatures from the QENS data are also in very good agreement with the NMR data. In the range 250-350 K, the EISF obtained does not depend on temperature (Fig. 7 ) and is perfectly described by the model assuming the reorientation of one methyl group. Therefore all the spectra were re-tted using this specic model corresponding to jumps between three positions: SðQ; uÞ ¼ exp À u 2 Q 2 3 & ½c þ ð1 À cÞA 0 ðQÞdðuÞ þ ð1 À cÞð1 À A 0 Þ 1 p G u 2 þ G 2 ' (6) where exp(Àu 2 Q 2 /3) is the Debye-Waller factor. Again this model describes very well the experimental data, as shown in Fig. 8 , but now using only two parameters, r and G, as the Qdependence of A 0 (Q) is now given by eqn (6). Amorphous diazepam. QENS spectra recorded for amorphous diazepam differ from those of the crystalline form.
Acknowledgements The work has been partially nanced by the  National Science Centre of Poland , Grant No. 2015/17/B/ST5/00104  and has been supported in part by  PL-Grid Infrastructure. A. P. would like to thank the  Institut Laue Langevin (France)  for an invitation as a visiting scientist. This work is based on experiments performed at the Swiss spallation neutron source SINQ,  Paul Scherrer Institute, Villigen, Switzerland.
Calculation The calculation tools used at La Hague, a depletion code and a post-processing tool, both rely on the JEFF-3. 1. 1. library  [3]. In order to have a good understanding of the precision of the calculations, it is paramount that the involved nuclear data be well-mastered, both in terms of value and in associated uncertainty. Furthermore, one should keep in mind the fact that the inventory calculation of one radionuclide relies on the knowledge of the nuclear data associated to the full filiation chain that leads to that given radionuclide. Although the physical quantities of interest (e. g. radiation emission, specific thermal power due to radioactive decay, etc. ) are common to other fields of the nuclear industry, the reprocessing activities that take place at AREVA NC La Hague are specific in terms of handled materials due to the separation from the used fuel assembly, and time scales at stakes.
Specificities It has been underlined that the AREVA NC La Hague plant handles a wide variety of materials and mixtures, and is involved in wide time-scales commitments. This results in an increased interest in a variety of radionuclides, that may not be as strong for other stakeholders of the nuclear industry. It has thus appeared important that the reprocessing activities be able to draw its top-list of radionuclides of interest, in order to steer the improvement efforts of the nuclear data community by sharing its point of view. The methodology implemented to build this toplist is presented in the following section.
] Our initial goal was to test the possibility of assembling these molecules on HOPG surfaces. Several compounds were tested at a solid/liquid interface consisting of HOPG and a 1phenyloctane solution of the compound. Unfortunately, the trimeric compound 14 did not assemble neatly on the surface. The crystallographic data from the STM images are listed in t2 Table  2. The nickel porphyrin monomer 4 and trans dimer 6 were found in a centro-symmetric unit cell, as was the case for the trans dimer 11. For compounds 4 and 6, only two of the three tails per porphyrin were in van der Waals contact with the HOPG surface, and followed one of the HOPG lattice direction, implying that the third tail near the external coordination site is dangling in the solvent. The lattice constants of 6 were almost identical to those of 4 despite the presence of coordinating metal between the ligands in 6.
After evaporation of the solvents, the desired compound 2 was obtained in 87% yield by precipitation from dichloromethane/methanol (127 mg, 0. 102 mmol). from reflections taken from tree sets of 20 frames, each at 10 s exposure. The structure was solved by Direct methods using the program SHELXS-2013. 19 The refinement and all further calculations were carried out using SHELXL-2013. 20 The H atoms were included in calculated positions and treated as riding atoms using SHELXL default parameters. The non-H atoms were refined anisotropically, using weighted full-matrix least-squares on F2. A semiempirical absorption correction was applied using SADABS in APEX2 ;.
T 1 -, T 2 -, and T 2 *-weighted MRI was done five times consecutively. Imaging was performed with syngo ® MR B15 software. The images were imported into OsiriX (Version 3. 8. 5) and T1-, T2-, and T2*-maps were drafted out of the images. Regions of interest (ROI) were chosen manually within the samples and exported to Microsoft ® Excel. In order to test the correlations between relaxation times and SPION concentration, the 0. 2 mL microcentrifuge tubes were filled with particles at 0, 2, 4, 6, 8, and 10 µg/mL Fe in 1% agarose gel. Subsequently, the tubes were embedded in 5% agarose gel. The prepared samples were measured in MRI as described earlier. In vivo pilot study with SPIONdex particles was carried out on two wild-type mice. MRI examinations were performed with 7T Pharmascan (Bruker BioSpin), using the quadrature volume coil (40 mm inner diameter) and a model 1025 monitoring and gating system from SA Instruments.
Acknowledgments This work was supported by the  European Union  (" Nano-Athero " project  FP7-NMP-2012-LARGE-6-309820 ), the  Deutsche Forschungsgemeinschaft [German Research Foundation ] ( CI 162/2-1  and  AL 552/8-1 ), the  Bavarian State Ministry of the Environment and Consumer Protection , the  Bundesministerium für Bildung und Forschung [Federal Ministry of Education and Research ] (grant  01DM14004 ), and the  Cluster of Excellence Engineering of Advanced Materials. The authors thank  Doctor MA Dobrovolskaia  and  Professor SE McNeil  ( Nanotechnology Characterization Lab, Frederick National Laboratory for Cancer Research, Frederick, MD 21702, USA ) for help in conducting relevant experiments. The excellent technical support from  TM Potter ,  BW Neun ,  A Dongargaonkar ,  J Rodriguez  (all from the  Nanotechnology Characterization Lab)  is gratefully acknowledged.
Acknowledgments: The authors gratefully acknowledge financial support from Deutsche Forschungsgemeinschaft (DFG) within the framework of the German Excellence Initiative Unicat (EXC 314), As an alternative to the esterolytic conversion of phenacetin into an electroactive product, it was checked whether horseradish peroxidase the O-dealkylation to paracetamol. Contrary to the effective catalysis of N-dealkylation of aminopyrine by HRP  [110] , the formation of an electroactive product was not observed. Aminopyrine (AP) is metabolized by liver P450s and HRP to formaldehyde and aminoantipyrine (AAP), which is devoid of the two methyl groups at position N4. A MIP electrode for the target AAP recognized both AAP and AP with comparable sensitivity  [110]. Both HRP and the mini-enzyme-Microperoxidase-11 (MP-11) were immobilized on top of the MIP for AAP.
Acknowledgments: The authors gratefully acknowledge financial support from  Deutsche Forschungsgemeinschaft (DFG)  within the framework of the  German Excellence Initiative Unicat  ( EXC 314 ),  ERA-Chemistry  ( 2014 ,  61133 ), and  Turkish-German University Scientific Research Projects Commission  under the Grant No. 2016BF0011  for financial support. KH and AFC acknowledge the  European Union   FP7 Marie Curie programme (CHEBANA ,  PITN-GA-2010-264772 ) and the  Regional Council of Picardy  ( BIOMIP  project) for funding.
Acknowledgments: The authors are grateful to the  "Institut des sciences de l'Ingénierie et des systèmes" (INSIS) of the "Centre national de la recherche scientifique" (CNRS)  for financial support through the " HAP-W Nanopores "  PEPS grant. The authors are also grateful to " Université Paris-Est Créteil" (UPEC)  for the support of the  French-English consortium. Dr Muthuramalingam Prakash  thanks  UPEC  for the funding of his post-doctoral research grant. Dr Devis Di Tommaso  thanks  UPEC  for funding his invited research grant. This research utilized  Queen Mary 's MidPlus computational facilities, supported by  QMUL Research-IT  and funded by  EPSRC  grant  EP/K000128/1. Via our membership of the UK's  HEC Materials Chemistry Consortium , which is funded by  EPSRC  ( EP/L000202 ), this work used the  ARCHER UK National Supercomputing Service  (http://www.
Results O 2 -based vs. N 2 plasma-based ALD of Pt nanoparticles. The Pt nanoparticle growth is studied on planar Si substrates covered with native SiO 2. The Pt depositions are performed in an experimental ALD setup equipped with Be windows and positioned in the path of a 12. 75 keV X-ray beam at the SixS beamline of the SOLEIL synchrotron radiation facility (Saint-Aubin, France)  48. Prior to ALD growth, the Si/SiO 2 support is heated to 300 °C and exposed to oxygen plasma to clean the sample surface and improve the reproducibility between different experiments. Pt is deposited at 300 °C using an ALD cycle comprising 15 s exposure to the MeCpPtMe 3 precursor at ca. 1 mbar followed by either 10 s exposure to O 2 at ca. 1 mbar or two times 10 s exposure to N 2 * at ca. 10 -2 mbar. In between the exposures, the chamber is evacuated to a pressure of 10 -6 mbar and every two ALD cycles XRF and GISAXS data are acquired (measurement details may be found in the Methods section).
For the O 2 -based Pt ALD process, the main scattering maximum gradually shifts to lower q y -values with progressing deposition of Pt atoms (Fig. 1a , left), suggesting an increase in particle distance D. In contrast, for the N 2 * -based Pt ALD process, the position of the main scattering peak and thus also the distance D remain constant during the deposition (Fig. 1a, right ). Analysis of the GISAXS data through comparison with simulations assumes a certain shape for the Pt nanoparticles. Therefore, to obtain more insights in the three-dimensional (3D) shape of the nanoparticles, an electron tomography study is performed on a sample with a Pt loading of ~45 atoms per nm 2 prepared by the O 2 -based ALD process. While conventional transmission electron microscopy (TEM) only yields a twodimensional (2D) projection of a 3D object, electron tomography allows reconstructing the 3D structure of the object based on a large number of 2D projection images  49.
The analysis approach is extensively explained in Supplementary Note 1. The obtained morphological parameters for the O 2 -based and N 2 * -based Pt ALD processes are compared in Fig. 3a. To ) q z (nm -1 ) q z (nm -1 ) q z (nm -1 ) q z (nm -1 q z (nm -1 ) q z (nm -1 ) q z (nm -1 ) q z (nm -1 ) q z (nm -1 ) Pt loading (atoms nm -2 ) Pt loading (atoms nm -2 ) N 2 *-based Pt ALD O 2 -based Pt ALD O 2 -based Pt ALD N 2 *-based Pt ALD q y (nm -1 ) 2. 5 2 1. 5 0. 5 1 q y (nm -1 ) 2. 5 2 1. 5 0. 5 1 q y (nm -1 ) q y (nm -1 ) b a Note 2 and Supplementary Figs. 7  and 8. The dashed vertical lines indicate the q y position of the main scattering lobe. The horizontal/vertical arrows indicate the minima along the q z /q y direction validate the analysis strategy, the experimental GISAXS images are compared with simulated patterns obtained with the software IsGISAXS  52.
Every 2 ALD cycles, the last pumping step was prolonged to allow for irradiation of the sample with 12. 75 keV X-rays and detecting the fluorescent and scattered X-rays. The incidence angle was set to 1. 2°for XRF and 0. 5°for GISAXS. The acquisition times were 30 s for XRF and 20 s for GISAXS. The fluorescence spectra were recorded with a Röntek energy-dispersive silicon drift detector. The 2D GISAXS patterns were acquired with a MARccd detector positioned at a distance of approximately 1. 7 m from the sample. In case of N 2 * -based Pt ALD, an additional N 2 * exposure step was introduced following the data acquisition and preceding the next precursor pulse, as our previous work showed a drastic decrease in growth rate with increased pumping time between the plasma step and the precursor pulse  37.
Acknowledgements This research was funded by the  Research Foundation-Flanders (FWO) , the  Special Research Fund BOF of Ghent University  ( GOA 01G01513 ) and the  Flemish Government (Medium-scale research infrastructure funding-Hercules funding). J. D. , T. D. and M. M. M. acknowledge the  FWO  for a research fellowship. S. B. acknowledges the  European Research Council ,  ERC  grant no. 335078-Colouratom. For the GISAXS and XRF measurements at SOLEIL, the authors received funding from the  European Community's Trans National Access Program CALIPSO. We are also grateful to the  SOLEIL  and  ESRF  staff for smoothly running the facilities. The authors thank  G. Verellen  for his help with drawing the 3D sketches.
Single-crystal X-ray diffraction Single-crystal diffraction experiments were collected at 90 K using a Bruker AXS SMART diffractometer with an APEX-II CCD detector with Mo-K a radiation. The datasets were recorded as uscans with a 0. 4 step width and integrated with the Bruker SAINT soware package. 27 Multi-scan absorption corrections were applied. 27 The solution and renement of the crystal structure were carried out using the SHELX-2014 suite of programs. 28 The nal renements were performed using anisotropic atomic displacement parameters for all atoms. A summary of pertinent information relating to unit cell parameters, data collection, and renements is provided in Table  1  and the atomic parameters and interatomic distances are provided in Tables  S1  and S2. † Further details of the crystal structure determination may be obtained from Fachinformationszentrum Karlsruhe, Germany, by quoting the depository number CSD-433052.
Additional high-energy total X-ray scattering (X-PDF) data (l ¼ 0. 21 Å) were collected at the PDF beamline 11-ID-B at APS ANL. Neutron and X-ray PDF data were analyzed using PDFGUI. 29, 30 ansport properties Transport properties were studied on several slices of different Bridgman-grown crystals. Low-temperature transport properties in the temperature range of 2-400 K were studied using the commercial multipurpose Physical Properties Measurement System (PPMS, Quantum Design). The Seebeck thermopower and thermal conductivity were measured using the thermal transport option. The electrical resistivity was measured by a standard four-point alternating-current technique to exclude the resistance of the leads. High-temperature thermal conductivity was carried on a Netzsch LFA 457. The Seebeck coefficient and resistivity measurements were conducted simultaneously on a Linseis LSR-3/1100 instrument system under helium atmosphere.
The high-temperature data were additionally veried at the Jet Propulsion Laboratory using both custom and commercial apparatus. The Seebeck coefficient was measured using the light-pipe method with tungsten-niobium thermocouples under high vacuum in a custom set-up. 31 Temperaturedependent resistivity was measured using a Van der Pauw 4point method with tungsten pressure contact probes. 32 Thermal diffusivity was measured using a Netzsch LFA 404 system. The temperature was limited to 800 K to prevent sublimation of the samples during measurements. All transport measurements were taken during both heating and cooling (heating rate of 180 K h À1 ), and showed no hysteresis. The combined measurement uncertainty in the thermoelectric gure of merit is generally assumed to be $20%.
Acknowledgements The authors wish to thank  Prof. Dr S. M. Kauzlarich  for use of SPS, DSC, LFA, and LSR-3 equipment;  S. Lapidus  at the  APS ANL  for collecting synchrotron XRD pattern; and  K. Page , and  J. Nueufeind  at the  SNS ORNL  for help with the neutron PDF measurements.
Matrix swelling and density variation with the burnup Matrix swelling is defined as the fractional volume increase of the irradiated fuel matrix, i. e. excluding the porosity, with respect to the fuel matrix volume before the irradiation  [7]   [14]. The total swelling, instead, is determined by the bulk volume increase due to the cumulative action of matrix volume and porosity increase. The total fuel swelling can be expressed as in Ref. [7] : total swelling ¼ DV total V total 0 ¼ V total À V total 0 V total 0 ( 6 ) and V total 0 and V total are the initial and final bulk volumes. In terms of porosity we can write:   The squares refer to the data in Ref. [18]  whereas the asterisks correspond to the NFIR samples measured during the present campaign. V total 0 ¼ V matrix 0 1 À p 0 (7) V total ¼ V matrix 1 À p (8) where p 0 and p are, respectively, the initial and the final porosity of the nuclear fuel.
Notwithstanding the data scattering most likely related to the heterogeneity in terms of microstructure, chemical composition, measured samples conditions and irradiation history of the samples investigated, the empirical law proposed describes satisfactorily (adjusted R 2 ¼ 0. 85) the decrease of Young's modulus as a function of the burnup. The results obtained in this paper by means of the acoustic measurements have been combined with those derived from hardness measurements published earlier  [47]. They enabled to derive the Young's modulus dependence on the porosity incorporated in the fuel performance code TRANSURANUS and to extend this to account for the local burnup. This, in turn, allowed to validate the Young's modulus correlation for high burnup fuel.
The second route, i. e. the study of the total fuel swelling as a function of burnup, enabled the determination of a new empirical correlation predicting the Young's modulus of the irradiated nuclear fuel in the same burnup range. This new correlation has been obtained by analysing a large number of samples, characterised by heterogeneous irradiated morphologies. In particular correction factors for fuel containing additives were considered. Moreover, the model is based on an experimental methodology which intrinsically involves only elastic strain, hence extraction of the elastic behaviour is quite straightforward. The experimental results have been incorporated in the fuel performance code TRANSURANUS, enabling its extension to cover local burnup conditions in high burnup fuel. The Young's moduli of the samples investigated in the present and in past measurement campaigns are fairly scattered especially in the specific burnup range (60e90 GWd$t À1 M).
Acknowledgement The authors would like to thank  E. Fontana ,  A. Bulgheroni ,  G. Paperini ,  R. Gretter  and  G. Montagnier  for the samples preparation and the support during the experimental work. We gratefully acknowledge  AREVA GmbH  for providing some of the commercial samples, the  HBRP programme  and the NFIR program members, for the permission to publish the results obtained. This work was financially supported by the  European Commission  ( 227797 ) through the  Training and Mobility of Researchers program  in the frame of Horizon 2020: SACA fuel of the  European Commission.
The amount of LCI for each extract was calculated from the resultant analyte to standard peak ratio according to the following equation: Where: LCI and IS refer to L-chiro inositol and the internal standard respectively, MW are the respective molecular weights, W the amount of substance used, I the integrated peak area, N the number of atoms that gives rise to the measured NMR signals (N IS = 9, N LCI = 2), P IS the percentage purity of the internal standard (98%). The amount of LCI in the plant is obtained according to the equation: Amount in the plant = Amount of LCI (extract) x extraction yield. Data are expressed in milligrams per gram (mg. g -1 of dry matter of leave tissue, mean ± standard deviation (SD) of three determinations).
HPLC Analysis Separation and quantification of phenolics in the crude extracts were performed as previously described  [27]  using the binary gradient 0. 1% (v/v) TFA in water (A) and methanol (B). External standard calibration with chlorogenic acid dissolved in methanol/water (70:30) with the aid of sonication was established on six data points, covering the concentration range 0. 0619-0. 00619 mg. mL -1. Linear regression on the HPLC analyses gave R2 values of 0. 9995. Chromatographic peaks were checked for peak purity, and identification was achieved by comparing retention times and UV spectra with those of standards. Quantitative determinations were carried out by peak area measurements at 328 nm, using the calibration curve of chlorogenic acid at the same wavelength and the correction factors, which take into account the differences in the responses of the HPLC detector to CA, CAF, and chlorogenic acid.
LC-MS Analysis LC-MS was performed using an HP1100 (Hewlett-Packard, Palo-Alto, CA, USA) equipped with an Agilent MSD 1946B simple quad mass spectrometer and HP Chemstation software. Positive mode ESI spectra of the column eluate were recorded in the range of m/z 100-1000 a. m. u. Absorbance was measured at 280 and 320 nm. Compounds were separated using an MN Nucleodur C18 column (Macherey-Nagel, Düren, Germany): 125 mm × 2 mm i. d. , 3 μm particle size. The analytes were eluted at a flow rate of 0. 3 mL min -1 using the binary gradient (v/v) formic acid in water (pH 2. 55, A) and methanol (B). The following linear gradient was used: 15% B to 100% B (15 min). Separation of the analytes was carried out at 50°C. The injection volume was 2 μL. For MS analysis, compounds were detected using the following conditions: nebulizing gas pressure, 60 psi; drying gas flow rate, 12 mL.
ACKNOWLEDGEMENTS We are grateful to  Eburon Organics  ( B-2310 Rijkevorsel, Belgium ) for providing the authentic samples of CA and CAF, and to the  Service Central d'Analyse (SCA) ,  CNRS ,  F69360   Solaize , for recording the LC-MS spectra. We also thank the  European SUDOE program  for financial support. We would like to thank  Saurabh Bansal ,  Eduardo Portillo Hahnefeld , and everyone who kindly volunteered on the spot to help us harvest our sea grass samples in various locations.
, 1994). Thigmotaxis was determined in the OF, virtually divided in a peripheral and a central zone, determining the ratio of time spent along the periphery relative to time spent in the center over each 5-min interval  (Simon et al. , 1994; Patel et al. , 2014). The analysis of distance travelled was performed with the automated software program recently described in  Patel et al. (2014)  and with ETHOWATCHER® (Crispim  Junior et al. , 2012). For analysis of thigmotaxis we used the software developed by  Patel et al. (2014). Grooming episodes (face washing, forepaw licking and head stroking) and rearing episodes (the mouse lifts both of its forefeet off the floor) were analyzed manually off line  (Choleris et al. , 2001). The test was always carried out between 09:00 am and 03:00 pm in a quiet room intended only for this purpose.
Statistical analysis A two way (treatment x experimental day) repeated-measures ANOVA was performed for a comparative analysis of the OF parameters evaluated (distance and thigmotaxis). Differences between groups for each experimental day were assessed using Bonferroni post hoc test. Paired samples t-test was used for comparative analysis in the NOR test. Student's t-test was used for PM test analysis. Results were expressed as mean ± S. E. M. A value of p < 0. 05 was considered statistically significant. All statistical analyses were carried out using the software SPSS Statistics for Windows.