dataesr/scientific-paragraphs-categorization huggingface dataset:
Accordingly, the magnetization estimated from the intercept of the signal fraction associated with the long T 2 * component may be considered a good approximation of the sodium concentration of extracellular spaces. 'Extracellular fraction' (EcF) was obtained by the division of Na LF by the commonly used value of 140 mM for extracellular Na concentration  7, 15, 54. We also calculated the parameter total sodium concentration (TSC) as the sum of Na SF and Na LF. Statistical analyses. Six dependant variables of interest were investigated via analysis in JMP v. 9 (SAS Institute Inc. , Cary, NC). These included T 2 * short and T 2 * long (ms) derived from the biexponential fitting procedure, the quantitative estimates Na SF and Na LF, (mM), as well as TSC (mM) and EcF. An ANOVA was applied separately to the six dependant variables to investigate the factor of interest Tissue Type (2 levels: GM, WM), in addition to factors for Sex and Age.
Acknowledgements This work was supported by the  ANR  grant  JCJC 'NEUROintraSOD-7T ' ( ANR-15-CE19-0019-01 ) as well as the  Equipex 7T-AMI  ( ANR-11-EQPX-0001 ) and A*midex  7T-Amistart  ( ANR-11-IDEX-0001-02 ) programs.
Inelastic Neutron Scattering (INS) INS spectra were recorded on the VISION spectrometer at Spallation Neutron Source, Oak Ridge National Laboratory (USA). VISION is an indirect geometry crystal analyser instrument that provides a wide dynamic range with high resolution. The sample of desolvated MFM-300(Al) was loaded into a cylindrical vanadium sample container with an indium vacuum seal and connected to a gas handling system. The sample was degassed at 10 -7 mbar at 120 °C for 1 day to remove any remaining trace guest water molecules. The temperature during data collection was controlled using a closed cycle refrigerator (CCR) cryostat (10 ± 0. 1 K). The loading of NO2 was performed volumetrically at room temperature in order to ensure that NO2 was present in the gas phase when not adsorbed and also to ensure sufficient mobility of NO2 inside the crystalline structure of MFM-300(Al).
DFT Calculations and Molecular Dynamic Modelling The vibrational properties of the bare and NO2-loaded MFM-300(Al) were calculated using a combination of density functional theory (DFT) and plane-wave pseudopotential methods as implemented in the CASTEP code, 3 using ultrasoft pseudopotentials with a plane-wave energy cut-off of 380 eV. Calculations were performed under the PBE approximation  3  for exchange and correlation. The electronic structure was calculated on a 2×2×2 Monkhorst-Pack mesh for the unit cell (see crystal data in Section 1. 7). The normal modes of the solid were determined from dynamical matrices calculated using finite displacements, by numerical differentiation, and the lattice parameters and atomic coordinates determined by PXRD in this work were used for the initial structure.
The total energy tolerance for electronic energy minimization was 5×10 -10 eV/atom, and 5×10 -9 eV/atom for structure optimization. The maximum interatomic force after relaxation was below 0. 001 eV/Å. The INS spectra were the calculated using the aClimax software,  4  and IR spectra calculated using CASTEP. 3 The information was used to identify the modes of vibrational molecules in the system, enlarging the unit cell to 2. 5x2. 5x2. 5 nm 3 and redistributing the NO2 and N2O4 molecules randomly to afford a reminiscent of gas phase interaction in the three dimensional space to minimize the energy E3. The NO2 binding energy (ΔE) was obtained by the calculation of ΔE = E1-E2+E3. MD modelling at 600K was carried out by CASTEP  3  , with a timestep of 1fs and a total of 10000 steps under NVT ensemble (controlled by Hoover-Langevin thermostat).
High Resolution Synchrotron X-ray Powder Diffraction and Structure Determinations High resolution in situ synchrotron X-ray powder diffraction (PXRD) data were collected at Beamline ID22 of European Synchrotron Radiation Facility (ESRF) using monochromated radiation [λ = 0. 399999(2) Å]. These in situ diffraction measurements were carried out in capillary mode and the temperature controlled by an Oxford Cryosystems open-flow N2 gas cryostat. In a typical experiment, the powder sample of MFM-300(Al) (~2 mg) was dried in air and ground for 10 mins before loading into a capillary tube (0. 7 mm diameter). Grinding provides a uniform and small (below 10 micron) particle size essential for obtaining high-quality X-ray patterns. The capillary tube was connected to high vacuum (10 -6 mbar) and heated at 150 o C for ~4 h to generate desolvated MFM-300(Al).
EPR Measurements Continuous wave (cw) and pulsed electron paramagnetic resonance (EPR) measurements of powder samples of the bare and NO2-loaded MFM-300(Al) were performed at X-band (ca. 9. 7 GHz) on a Bruker Elexsys E580 spectrometer. The microwave frequency was measured with a built-in digital counter and the magnetic field was calibrated using a Bruker strong pitch reference sample. A modulation amplitude of 0. 1 mT and microwave powers of 0. 002-2 mW were used. Electron-nuclear double resonance (ENDOR) measurements used the Davies sequence  6  (πinv -RF -π/2τπτecho) with microwave inversion and radiofrequency (RF) π-pulse durations of 200 and 1800 ns, respectively. EPR and ENDOR spectra were calculated using the EasySpin toolbox for Matlab. 7, 8.
Acknowledgements We thank  EPSRC  ( EP/I011870 ),  ERC  ( AdG 226593 ) and  Universities of Manchester and Nottingham  for funding. We thank  EPSRC  for funding of the  EPSRC National Service  for EPR Spectroscopy at Manchester. We are especially grateful to ORNL and  ESRF  for access to the Beamlines VISION and ID22, respectively. We thank  Dr Catherine Dejoie  for the help at Beamline ID22 in ESRF. The computing resources were made available through the  VirtuES (Virtual Experiments in Spectroscopy)  project, funded by  Laboratory Directed Research and Development program  ( LDRD 7739 ) at ORNL. AMS thanks the  Russian Science Foundation  (Grant no. 17-73-10320 ) and the  Royal Society of Chemistry  for funding. MS acknowledges the  Russian Ministry of Science and Education  for the award of a Russian Megagrant ( 14.
X-ray powder diffraction and structure determinations: High resolution in situ synchrotron X-ray powder diffraction (PXRD) data were collected at Beamline ID22 of European Synchrotron Radiation Facility (ESRF) using monochromated radiation [λ = 0. 399999(2) Å]. These in situ diffraction measurements were carried out in capillary mode and the temperature controlled by an Oxford Cryosystems open- flow N2 gas cryostat. In a typical experiment, the powder sample of MFM-300(Al) (~2 mg) was dried in air and ground for 10 mins before loading into a capillary tube (0. 7 mm diameter). Grinding provides a uniform and small (below 10 micron) particle size essential for obtaining high-quality X-ray patterns. The capillary tube was connected to high vacuum (10 -6 mbar) and heated at 150 o C for ~4 h to generate desolvated MFM-300(Al).
Several experimental flights related to habitat monitoring were undertaken. Lu et al. (2017)  tested another hyperspectral imaging technique with the aim of discriminating yellow leaf curl on tomatoes. They mainly studied the reflectance spectra and its first derivative along with the absolute reflectance difference spectra in the range of 500 to1000 nm. Sensitive bands and ratios are selected, they were compared to 4 common VI. Texture features were also investigated. A total of 24 features produced by a grey level co-occurrence matrix were calculated and their performance was assessed. The spectral bands at 560, 575 and 720 nm were interesting to use to detect tomato yellow leaf curl virus infection. Vanegas et al. (2018)  investigated the merging of different kinds of data. Their paper explored the design of a predictive model for pest detection in grapevine fields by processing airborne-collected Red-Green-Blue, multispectral and hyperspectral data at two different levels of phylloxera infection in vineyards.
Indeed, when pre-processing is applied and when Vermentino data are considered, both the DA and SVM classifiers scored 98. 8%. However, when the data were grouped, SVM was more robust than DA. Notably, where pre-processing is applied and all data are considered, the DA classifier scored 94. 2% while the SVM classifier resulted in a higher accuracy of 97. 8%. The results show that using pre-processing with SPA was more efficient in terms of accuracy no matter what classifier is used. For instance, when no pre-processing is applied and the Grenache data are considered, the SVM classifier scored a high result (95. 9%). This was also the case when pre-processing was used with the Grenache data, the SVM classifier resulted in a good accuracy of 99. 1%. The best pre-processing technique was MSC when each grapevine type was studied separately and SG2 when grapevine data were grouped.
SPA based technique Referring to Table  4 , when no pre-processing was undertaken, the accuracy of SVM was slightly better than DA except for white grape data. As proof, when all data are grouped together and no pre-processing is used, the DA gave an accuracy of 87. 9% slightly less than SVM: 89. 9%. When pre-processing was applied, the accuracy for both classifiers was enhanced with respect to the case where no pre-processing was used. For Marselan and Grenache, DA performed better than SVM. For example, when pre-processing is applied for Grenache data, the DA classifier gave a 100% accuracy which was better than SVM (98. 2%). However, for other grapevine types and when the grouping of data occurred, SVM was more robust than DA. Actually, when pre-processing is used for all gathered data, the SVM classifier scored a 96.
In the case of the multi-class approach, unlike the binary one, when VIs were combined, the overall accuracy decreased slightly for both classifiers. Like when the best VI is applied for Vermentino data along with the DA classifier, the accuracy was 94. 5%. However, when the VIs were combined also for the Vermentino data, a lower accuracy (91. 8%) was found. When all data are grouped, the trend was the opposite. In fact, when the best VI was used with the DA classifier, the accuracy was 88. 3% while when VIs were combined, the same classifier scored 91. 0%. Similar to using only one VI, the DA classifier also gave better classification accuracy than SVM. This can be seen in the case where VIs are combined, the Marselan with the DA classifier resulted in 90. 0% accuracy which is better than the case where SVM was used: 87.
2012)  but, in the present study, it was only an indicator of Flavescence dorée for the Chardonnay grapevine variety. Vegetation stress can be assessed by measuring the chlorophyll because it is directly related to the photosynthesis process of light harvesting, initiation of electron transport and it is responsive to a range of stresses  (Zarco-Tejada et al. 2000). This was confirmed in this study as the ZTM was chosen as the best VI for white-grape data. A reduction in chlorophyll levels as a reaction to an infestation induced by sap feeding insects like aphids  (Khawas and Khawas 2008; Lisa et al. 2007; John et al. 2007) , phylloxera  (Blanchfield et al. 2006 ) and leafhoppers (Murugesan and Kavitha 2010) have been reported. GM1 was selected also for white-grape data in this study. In fact, differences in reflectance between healthy and stressed vegetation due to changes in Chlorophyll a + b levels have been detected previously in the green peak and along the red-edge spectral region of 690-750 nm  (Gitelson and Merzlyak 1996b).
Acknowledgements We would like to thank  Alice Dubois  and  Sylvain Bernard  from the  Provence Alpes Côte Azur Regional Federation of Defense against Pests ,  Corinne Trarieux  from the  Interprofessional Office of Burgundy Wine  and  Jocelyn Dureuil  from the  Chamber of Agriculture 71 , for their expertise. We also would like to thank the funders of the  DAMAV  project:  BPI ,  FEDER  and Burgundy region and of course the winegrowers for their cooperation.
Acknowledgements The ion irradiation experiments were performed at the  Grand Accélérateur National d'Ions Lourds (GANIL) in Caen, France , and the  CIMAP  (CIRIL) and GANIL staffs are fully acknowledged for their kind assistance during the irradiation runs. We also acknowledge partial financial support from the  ANR (Agence Nationale de la Recherche)  within the  FLAG-ERA  project  NU-TEGRAM  ( ANR-15-GRFL-002 ).
75-4. 30 Å (Fig. 2d ), which was certainly because of correlations involving Mo and the closest layer of O, Al, and Ca atoms when the layer-to-layer distance was 8. 60 Å. To sum up, both the analysis of high-energy X-ray scattering and the EPMA data evidence that the degree of Mo for Cl exchange increased in the order: unreacted sample, experiment 1, experiment 3, experiment 2. Mo was incorporated in the AFm interlayer under the form of tetrahedral MoO 4 2-, taking the same crystallographic position as Cl -in the unreacted sample, supporting the idea that Mo incorporation results mainly from an exchange reaction involving Cl -. All these data were then used for interpreting the chemical data collected during the flow-through experiments.
This could result from partial accessibility of exchangeable sites, as reported previously for boron  61  , and/or because of high thermodynamic stability of the interstratified AFm containing Mo and monovalent anions, as reported by Mesbah et al. 62  for Kuzel's salt. To validate the modeling procedure, the chemical composition of the solid at the end of the experiment was calculated (Table  5 ) and found consistent with the EPMA data (Table  4 ); thus, confirming the robustness of the proposed geochemical model. Evidence of Cl/OH exchange reactions. Modeling of the leaching experiment was performed to validate the proposed Cl -/OH -exchange. In these experiments, solutions were slightly undersaturated and oversaturated with respect to AFm-Cl and gibbsite, respectively (SI AFm-Cl ~ -0. 49 and SI Gibbsite ~ 0.
2 MΩ cm). The experiment lasted 10 min and the obtained solutions were then filtered using a 0. 1-µm filter prior to analysis. An electron probe microanalyzer (EPMA) was used to determine the chemical composition after the flow-through experiments (CAMECA SX FIVE). Matrix corrections were performed using a ZAF program  63. High-energy X-ray diffraction data were collected at station CRISTAL from SOLEIL synchrotron (Orsay, France). The energy of the incident X-rays was 28 keV (λ = 0. 4367 Å). Data were collected using an XPad hybrid pixel detector in the 1. 5-130° 2θ range and processed using specific software  64  to obtain diffraction patterns. After subtraction of signal arising from the empty capillary, these patterns were processed further to produce X-ray pair-distribution function (PDF) data using PDFGetX3  65  and a q-range of 0.
4-17 Å -1. PDF data simulation was performed using PDFGui 66 and a previously published crystal structure of AFm  53  as a starting model. The q broadening and q dampening factors were 0. 035 and 0. 025 Å -1 , respectively. Geochemical modeling. PHREEQC3  67  and the THERMOCHIMIE database  68    Exchange reactions were implemented following the convention of Gaines and Thomas  69. The exchange between the macroscopic sorption site (hereafter, AFm + ) and Cl -was assumed as a reference (arbitrary choice). Therefore, the logarithm of the selectivity constant (K Cl ) was set to zero: + = = + - Afm Cl AfmCl log K 0 (3) Cl where Afm + is the exchanger and Cl -refers to the exchangeable anion. In addition, the exchange reaction between OH -and AFm + was also taken into account: + = + - Afm OH AfmOH (4) Estimation of the logarithm of the selectivity constant (log K OH ) was obtained from the fitting of experimental data.
Acknowledgements The research leading to these results has received funding both from the  European Union 's  Horizon 2020 Research and Training Programme  of the  European Atomic Energy Community (EURATOM)  ( H2020-NFRP-2014/2015 ) under grant agreement n°  662147  (CEBAMA) and from  BRGM  ( HyDoLa  project). PDF data were acquired in the frame of proposal 20170391. S. G. thanks  Julie Philibert  and  Bruno Lanson  for fruitful discussions. N. M and S. G. thank  Bin Ma  and  Alejandro Fernandez-Martinez  for discussions on AFm retention properties.
Magnetic susceptibility data were collected with a Quantum Design MPMS SQUID susceptometer. EPR spectra were obtained on a Bruker ESP 300 E spectrometer with a microwave frequency generated with a Bruker ER 04 (9-10 GHz). TGA measurements were conducted on a Perkin-Elmer Diamond TG/DTA Instrument. The compound was heated at the rate of 10 °C/min between RT and 1200 °C. Conductivity measurements were performed using a Horiba F-54 BW conductivity meter, on 1. 0 mM solutions of the complexes in methanol. The Mn content was measured by atomic absorption on a METROLAB 250 AA spectrophotometer. The Na content was determined by atomic absorption on an UNICAM spectrophotometer, model 969, at 5890 Å. The electrochemical experiments were performed with a computer controlled Princeton Applied Research potentiostat, model VERSASTAT II, with model 270/250 Research Electrochemistry Software.
Evaluation of CAT activity Reaction rates were determined by volumetric measurement of the O 2 evolved after addition of excess of H 2 O 2 to a solution of the complex. A round-bottom flask with a rubber septum, containing the degassed solution of the complex, was thermostated at 25 °C and connected to a gas-measuring burette (precision of 0. 1 mL). Previously thermostated H 2 O 2 was injected through the septum to the stirred complex solution, and the evolved O 2 was measured with the burette. The initial reaction rates were obtained by fitting the [O 2 ] versus time data to a polynomial expression  [14]  and calculating the slope of the tangent at time zero. Each rate constant reported here represents the mean value of multiple determinations that fall within ± 5%. All experiments were carried out at 25 °C.
Calculations Geometry optimizations were performed using the program SIESTA  [15]  within the DFT framework using the Perdew-Burke-Ernzerhof exchangecorrelation functional  [16]. For all atoms, basis sets of double-ζ plus polarization quality were employed, with a pseudoatomic orbital energy shift of 25 meV and a grid cutoff of 150 Ry  [15]. This combination of functional, basis sets, and grid parameters was validated previously  [17]. Starting geometry was built in-silico from the structure of Mn 2 [(FHXTA)(H 2 O) 4 ] -(where H 5 F-HXTA = 5-fluoro-2-hydroxy-1,3-xylene-α,α′-diamine-N,N,N′,N′-tetraacetic acid)  [18]. Atomic coordinates are given in Table  S1.
X-Ray Diffraction (XRD) XRD patterns of the cellulose were performed in a D8 Advance (Bruker, Bremen, Germany). Samples were examined with a scanning angle of 2θ from 10 • to 40 • at a rate of 1 • /min with the CuKα filtered radiation. The crystallinity index, CrI was calculated from the diffraction intensity data using deconvolution method  [45]. In which the diffraction profile was fitted by Gaussian function to find the contribution of each individual peak relative to the crystallographic planes and the amorphous background. The CrI was calculated Hermans equation as follows: CrI = A cr A cr + A am × 100% (1) where A am is the amorphous area, and A cr is the sum of the area of the 101, 10ī, 002, 040 peaks.
Transmission Electron Microscopy (TEM) and Scanning Transmission Electron Microscopy STEM) The morphology of BC-NC suspension was measured by using the high-resolution JEOL-2100F TEM (Jeol, Akishima, Tokyo, Japan) in TEM and STEM mode. Samples were conventionally deposited on carbon coated copper grids and a negative staining was achieved using uranyLess solution (Delta Microscopies, Toulouse, France). The size and diameter distribution particle were measured by ImageJ (version 1. 41 h) and origin pro-8 software.
Acknowledgments:  Technology and Higher Education of the Republic of Indonesia (Kemenristekdikti) ,  Universitas Sultan Agung Tirtayasa (UNTIRTA). Within the framework of the chair: " Green Chemistry and Processes " this research was also sponsored by the  European Union  through FEDER funding, by the  Région Haut de France , the  Ecole Supérieur de Chimie Organique et Minérale (ESCOM)  and  Université de Technologie de Compiègne (UTC).
Acknowledgements Funding for this work was provided by  NSERC of Canada  ( Discovery Grant ) the  Canada Research Chair secretariat  ( Tier I CRC 2013-2020 ) to W. E. P. The computational work was supported by the  HPCs CALcul en Midi--Pyrénées  ( CALMIP--EOS grant   1415 ); L. M. also thanks the  Humboldt Foundation  and the  Chinese Academy of Sciences.
Sorption isotherms A volume of 10 mL of cadmium solutions, with initial concentrations of cadmium ranging from 10 to 1000 mg L -1 , were placed in contact with 0. 1 g of sorbent at room temperature. The initial pH of solution was adjusted to 2 for Mag and Mag-C. The equilibrium pH was measured using the Crison micropH 2000 pH meter (Barcelona, Spain). The cadmium content in both phases was determined by an Agilent 4100 MP-AES Spectrometer (Microwave Plasma-Atomic Emission Spectrometry). The Langmuir, the Freundlich and the Sips equations (eq. 3, eq. 4 and eq. 5), respectively) were used to describe the experimental sorption isotherm data  [42] : 𝑞 = 𝑞 𝑚𝑎𝑥 𝑏𝐶 𝑒𝑞 1+𝑏𝐶 𝑒𝑞 (3) 𝑞 = 𝐾 𝐹 𝐶 𝑒𝑞 1 𝑛 ⁄ (4) 𝑞 = 𝑞 𝑚𝑎𝑥 𝐾 𝑆 𝐶 𝑒𝑞 1 𝑛𝑠 ⁄ 1+𝐾 𝑆 𝐶 𝑒𝑞 1 𝑛𝑠 ⁄ (5) where q is the amount of sorbed metal per gram of sorbent at equilibrium (mmol g -1 ), qmax is the maximum adsorption capacity of the sorbent (mmol g -1 ), and Ceq is the equilibrium concentration of the solution (mmol L -1 ).
Acknowledgments This work was supported by the  Spanish Ministry of Economy and Competitiveness ,  MINECO  (project  Ref :  CTM2017-83581-R ). The authors would like to thank  T. Trifonov  and  M. Dominguez , from  Universitat Politecnica de Catalunya  for their technical assistance in this project. K. Attar  would like to thank the  Algerian Ministry of Education  (fellowship N o  49/PNE ).
Acknowledgements Thea uthors gratefully acknowledge financial support from  Laserlab-Europe  ( LENS002289 , grant no. 6 54148 ), the  Ministry of Education ,  Culture and Science (Gravitation program   024. 001. 035 ), TheN etherlands Organization for Scientific Research (NWO-CW ,T op grant to B. L. F. , VIDI grant no. 723. 014. 001  for W. S. ), the  European Research Council  ( Advanced Investigator Grant , no. 2 27897  to B. L. F. ) and the  Royal Netherlands Academy of Arts and Sciences Science (KNAW ). M. M. acknowledges the  Czech Science Foundation  (project no. 16-01618S ), the  Ministry of Education, Youth and Sports of the Czech Republic  (grant  NPU I ,  LO1305 ), the  Grant Agency of the Slovak Republic  ( VEGA  project No. 1/ 0737/17 ) and CMST  COST Action   CM1405   MOLIM:MOLecules In Motion.
This research used computational resources of 1) the  GENCI-CINES/IDRIS,2)CCIPL (Centre de Calcul Intensif des Pays de Loire ), 3) alocal Troy cluster,and 4) the HPCC of the  Matej Bel University in Banska Bystrica by using the infrastructure acquired in projects ITMS 26230120002  and  26210120002  supported by the  Research and Development Operational Programme  funded by the  ERDF. T he Swiss Study Foundation  is acknowledged for af ellowship to M. M. L. We would like to thank  Prof. D r. Wesley R. Browne  ( University of Groningen, TheN etherlands ) for fruitful discussions.
FIB/SEM tomography Prior to tomography, the silica-modied samples were modied with a thin Pt layer (3-4 nm) to prevent charging effects during the milling and imaging steps using sputter coating (SCD 005, BAL-TEC). Additional Pt/C deposition using ion beam induced deposition (IBID, precursor: methyl-cyclopentadienyl-trimethyl platinum) stabilizes and protects the sample and the silica deposits during TEM foil preparation and FIB/SEM tomography. Tomography was performed with the 'slice and view' soware package (FEI, ThermoFisher Scientic) with automated FIB milling steps of the sample at 30 kV acceleration voltage and 1. 5-48 pA beam current. Slices with a thickness of 5 or 10 nm were FIB-milled; a SEM image is recorded aer each milling step at 5 kV and 86 pA with the through-the-lens (TLD) detector.