dataesr/scientific-paragraphs-categorization huggingface dataset:
Acknowledgements The authors are grateful to  HEI, Yncréa Hauts-de-France  and the scientific council of the  University of Le Havre Normandie from 'Normandie Université, France ' for their financial support and technical helps. We also addressed special thanks to  'Al. I. Cuza' University of Iasi (Romania)  for all facilities given to one of us  G. -M. Dumitriu.
Database survey To date, the crystal structures of 72 complexes containing copper and calcium are known (CSD, version 5. 40, last update February 2019;  Groom et al. , 2016). Most of them possess polymeric or ionic frameworks. Only five examples were found of molecular binuclear Cu/Ca complexes, including two formed by carboxylate ligands  (Smith et al. , 1985; Breeze & Wang, 1994)  and three with symmetric salen-type Schiff base ligands  (Constable et al. , 2010; Mondal et al. , 2011; Chandrasekhar et al. , 2012). To the best of our knowledge, [Cu(L) 2 Ca(NCS) 2 (H 2 O)] is the first molecular binuclear Cu/ Ca complex with an asymmetric Schiff base ligand to have been characterized crystallographically.
Each laser operates in quasi-continuous regime with 100 ns pulses and a period of 10 µs. Signals are recorded during a 90 s long temperature ramp between 10 °C and 30 °C. The power transmitted through the gas cell and the chip temperature are synchronously recorded by an oscilloscope (Waverunner 104Xi from Teledyne Lecroy, Chestnut Ridge, NY, USA). The gas transmission spectrum is obtained from two successive records with and without gas. The conversion from temperature to wavenumber is obtained assuming that its variation is linear for a DFB laser. The result of the measurement on a part of the whole wavenumber range is presented in Figure  5a. Figure  5b  shows the calculated transmission from HITRAN data  [69]  in the same experimental conditions when adding an apparatus function of 0. 25 cm -1 to be close to the one of the spectroscopic system.
The source emitting at 8. 2 µm is formed of 4 µ stripes 2 µm width and 8 µm spacing. The a priori drawback of dual-lobe emission (with an angular separation of almost 45°) has been converted into a force by developing an EC system with this source. One lobe is used as an output beam while the optical feedback is obtained on the other lobe using a diffraction grating in Littrow configuration. The schematic of this configuration and its application to gas detection is presented in Figure  12. The possibility to tune up to 40 cm -1 of the emitted wavelength was demonstrated  [65]. This source was implemented with a cell containing acetone. The obtained experimental spectrum is in good agreement with a FTIR spectrum and a spectrum from PNNL database [72]. To our knowledge, this was the first realization of an external cavity with a coherent laser array in the mid-infrared.
The source emitting at 8. 2 µm is formed of 4 µ stripes 2 µm width and 8 µm spacing. The a priori drawback of dual-lobe emission (with an angular separation of almost 45 • ) has been converted into a force by developing an EC system with this source. One lobe is used as an output beam while the optical feedback is obtained on the other lobe using a diffraction grating in Littrow configuration. The schematic of this configuration and its application to gas detection is presented in Figure  12. The possibility to tune up to 40 cm -1 of the emitted wavelength was demonstrated  [65]. This source was implemented with a cell containing acetone. The obtained experimental spectrum is in good agreement with a FTIR spectrum and a spectrum from PNNL database [72]. To our knowledge, this was the first realization of an external cavity with a coherent laser array in the mid-infrared.
Funding: This research was funded by  French National Research Agency ANR ASTRID "COCASE" , grant number  11-ASTR-0027  (https://anr. fr / Project -ANR-11-ASTR-0027 );by  ANR ECOTECH "MIRIADE" , grant number  11-ECOT-004  (https://anr. fr / Project -ANR-11-ECOT-0004 );by  ANR ASTRID "QUIGARDE" , grant number  12-ASTR-0028  (https://anr. fr/Projet- ANR-12-ASTR-0028 )and by  French Army General Delegation DGA-REI  " SELECTIF ", grant number  2009. 34. 0040.
The reaction mechanism generator was used to produce a combined kinetic model for the six phenols. The thermochemistry for the phenols in these models was estimated using group additivity while kinetic parameters were derived from mapping rate rules or by training reactions from the reaction mechanism generator database. Engine-like simulations on n-butane treated with 2 mole % additive were performed in a closed adiabatic homogeneous batch reactor with a volume history derived from the pressure profile of a real CFR engine test. The resulting ignition timings were compared with those of primary reference fuels and used to estimate the change (∆) in RON. The predicted ∆RONs were compared with experimental measurements on a RON ~96 gasoline treated with 20 g L -1 (~2. 5 mole %) of each additive.
The results of these experiments are given in Figure  3 , alongside those of  Naser et al. The correlation between the DCN and RON measured for the phenol treated gasolines in this work is in excellent agreement with that reported by Naser  [47]. R 2 for both datasets combined is 0. 9826 (Figure  3 ), over the full DCN/ RON range of data. This demonstrates the validity and utility of small-scale ignition measurements using the IQT in assessing the efficacy of fuel additives, in this case phenols. The DCN/RON region encountered in this work, i. e. , RON > ~95, DCN < ~20 is shown in the inset of Figure  2. In this region, the correlation is notably weaker than that observed over the whole DCN/RON range. Importantly, however, this does not affect the conclusions drawn above regarding the utility of the DCN measurements for assessing anti-knock additives.
HPLC Analysis of AEVM HPLC analyses were done using a LaChrom Elite system (VWR-Hitachi, Radnor, Pennsylvania, USA) equipped with two L7100 pumps, a L7200 autosampler, a L2450 diode array detector (DAD), and EZ Chrom Elite software. Undigested and digested retreated samples were diluted five times and then chromatographed using a reversed phase Purospher ® Star C 8 endcapped column (125 × 4 mm, 5 µm particle size). A gradient elution was employed with a mobile phase composed of water containing 1% phosphoric acid (A) and MeCN (B). The gradient was set as follows: 0-5 min, 5% B; 5-30 min, 5-7% B; 30-45 min, 7-12% B; 45-50 min, 12-40% B. A flow rate of 1 mL/min, an injection volume of 50 µL, and a monitoring wavelength of 530 nm were selected.
Of note, a co-elution occurred between peonidin 3-O-glucoside and malvidin 3-O-galactoside  (11 and 11 ). Coherently with TAC evaluation, data showed that gastric phase did not markedly affect anthocyanin constituents. As illustrated in Table  2 , recovery values higher than 96% were calculated for all components, thus validating the very good stability of bilberry anthocyanins in gastric conditions. More importantly, anthocyanin analysis in intestinal simulated media confirmed the striking impact of that digestive phase. Indeed, decrease rates ranging from 58. 8 to 83. 9% were assessed for all constituents. Of interest, similar reductions were spotted among constituents with analogous aglycones. It thus suggests that the nature of the sugar moiety might not profoundly influence the sensitivity of bilberry anthocyanins to intestinal simulated conditions.
Indeed, cyanidin, peonidin, and malvidin glycosides were shown to be noticeably less altered than petunidin and delphinidin ones. By contrast, it is of major interest to note that the antiglycoxidant properties of the studied enriched extract were well preserved despite the digestive susceptibility of its bioactive compounds. Indeed, prominent recovery rates of around 80% were evaluated for both radical scavenging and antiglycation activities. Taken together, these data indicate that digestive conditions might not deeply impair the potential positive effects of bilberry anthocyanins on oxidative and carbonyl stresses. However, to fully validate the physiological relevance of these antiglycoxidant properties, further investigations will be required to take into consideration intestinal absorption and subsequent metabolization of bioactive components.
Acknowledgements This work was partially supported by  Normandie Université(NU) , the  Région Normandie , the  Centre National de la Recherche Scientifique (CNRS) ,  Universitéde Rouen Normandie (URN) ,  INSA Rouen Normandie ,  Labex SynOrg  ( ANR-11-LABX-0029 ) and Innovation Chimie Carnot (I2C). S. M. , M. I. L. and T. B. thank the  European Research Council (ERC)  under the European Union's  Horizon 2020 research and innovation program  (grant agreement no. 758710 ). Received: September 4, 2020.
Acknowledgements MSNK acknowledges the support from  FCT -Fundação para a Ciência e a Tecnologia through Investigador contracts and exploratory project  ( IF/00956/2015/CP1273/CT0002 ). DA and PP acknowledge support from  FCT/MCTES  through  Portuguese national funds (PIDDAC) by grant   UID/FIS/04434/2019. PP receives support from fellowship  SFRH/BPD/110176/2015  funded by  FCT(Portugal)  and  POPH/FSE(EC).
Acknowledgements This work was supported by the  CNRS , the  University of Strasbourg , the  University of Bordeaux  and the  University of Jyväskylä. We gratefully acknowledge the  International Center for Frontier Research in Chemistry ic-FRC  (www. icfrc. fr)for financial support. We are grateful to the  Fédération de Chimie Le Bel FR 2010 of the University of Strasbourg. JH thanks the  French Ministry of National Education  for a PhD Fellowship. Prof. Jean-Pierre Launay  is thanked for fruitful discussions. Damien Jardel  is thanked for his help and discussions on GC experiments. Keywords:  Multi-Responsive Receptor • Phase Transfer • Acridinium • Perfluorocarbons • Host-Guest Chemistry.
4) ESR Spin Trapping Experiments: ESR experiments were carried out using a Bruker EMX-plus spectrometer (X-band). The radicals are generated at room temperature upon the blue LED exposure (SmartLite Focus from Dentsply Sirona, 300mW/cm²) under N2. The radicals were trapped by phenyl-N-tertbutylnitrone (PBN, Scheme 2) according to a procedure already described  [19]. The ESR spectra simulations were carried out using WINSIM software.
The lattice parameters are a=25. 491 Å; b=14. 586 Å and c=7. 400 Å  [9]. Forces among atoms were calculated by means of the VASP code  [10]  which is a DFT implementation, while the ρ(ε) was obtained in the harmonic approximation by Phonopy code  [11]. Energy cutoff of 550 eV was set for the plane wave expansion, along with a mesh of 2x3x4 k-points in reciprocal space. The GGA approximation was used for the exchange-correlation potential. In order to determine the equilibrium state of the atoms in the unit cell, both, lattice parameters and internal positions were fully relaxed until the forces were smaller than 10 -4 eV/Å. The supercell approach was use to obtain the forces originated by the small displacements, which in our case was defined with 16 unit formula (560 atoms)  [11]. The calculation of the forces for 1680 different displacements in the supercell, was reduced to 420 due to the symmetries of the solid.
As the melting point of the triphenylmethane is 365. 6 K, we heated the sample to make it liquid and to get, after cooling it down, a solid homogeneous sample of constant thickness. After doing that, the container was closed using 16 screws, nuts and washers. The mass inside the container was 10. 64 g with 0. 1% of confidence. After filling the sample, an identical empty container was prepared for transmission measurements. In both, a heater and a sensor were placed at the same positions. Transmission measurements were performed on triphenylmethane at four different temperatures: 22 K, 50 K, 100 K and 150 K. All these measurements were carried out using the same cryostat. Spectra were recorded as a function of the time-of-flight, and converted to energy employing programs based on the Open Genie display and data analysis suite, developed for the neutron scattering instruments at the ISIS facility  [14].
(2 of 6) GdL concentrations of 4, 8, and 16 mg mL -1 were used to create 2NapFF gels which were analyzed using bulk rheology and cavitation rheology, a localized technique which can probe homogeneous and heterogeneous material at localized points in their native environments. [15] Here, an air bubble develops within the gel and the mechanical properties can be probed by the pressure that can be withstood before failure. The bulk rheology data for gels formed using GdL are very similar (Figure  1c ), with no appreciable difference in stiffness or strength when using different concentrations of GdL. This is consistent with previous results. [16] Varying the concentration of GdL varies the kinetics of gelation with higher concentrations of GdL resulting in gels more quickly. However, the final G′ and G″ values obtained from bulk rheology are similar.
[16, 17] There were small changes in the strain at which the gels break, with the gels becoming slightly stronger as the concentration of GdL increased. 15a,c] We used cavitation rheology to probe the gels at different depths. As expected from our previous work on dipeptide gels using cavitation rheology,  [15c]  the critical pressure increases linearly with depth for these gels. Increasing the amount of GdL in the system results in a decrease in the final pH (Table  S1 , Supporting Information) and an increase in the critical pressure values at each needle depth. For gels prepared with 16 mg mL -1 GdL, no data could be collected at 2. 5 mm as the critical pressure values were greater than our cavitation rheometer could measure (above 30 000 Pa). The constant values for the bulk rheology but increasing values for the cavitation rheology can be explained by the differences in length scale that are being probed.
Acknowledgements L. T. thanks the  University of Glasgow  for funding a studentship. D. J. A. thanks the  EPSRC for a Fellowship  ( EP/L021978/1 ). E. R. D. thanks the  Leverhulme Trust  for funding ( ECF-2017-223 ) and the  University of Glasgow  for an  LKAS Leadership Fellowship. The experiment at the  Institut Laue-Langevin  was allocated beam time under experiment number  9-11-1905  ( DOI: 10. 5291/ILL-DATA. 9-11-1905 ). This work benefitted from SasView software, originally developed by the  DANSE  project under  NSF  award  DMR-0520547.
Modifications of the emission spectrum of Prodan® in various polymers In order to study the sensitivity of Prodan® to the oxidation products which are formed during the photo and thermal ageing of the polymer, we first need to obtain reference values for pure polymers which have chemical functions representative of the oxidation products. This will allow obtaining a database of reference parameters, which will be used for comparing with polymer oxidation products. Considering that the variations of the emission wavelength maximum of Prodan® after photoor thermo-oxidation could result from various carbonylated and hydroxylated functions formed in different relative concentrations, we have monitored the emission spectra of Prodan® in different polymers with chemical structure chemical functions are representative of the oxidation products which are formed during polymer ageing.
Determination of solvatochromic parameters in oxidized polyethylene On the basis of the previous experiments and the determination of the polarizability π* on a wide panel of polymers with various chemical functions, we applied the same methodology on aged PE in order to put in light the difference in the ageing mechanism of polyethylene can be assessed by the determination of solvatochromic parameters, and, if so, to what extent. The chosen ageing times corresponding to the same carbonyl area were 100 h in the case of photooxidation and 48 h in the case of thermooxidation. Thanks to our database on the emission maximum wavelength of Prodan® in pure polar polymers, our goal was to discriminate the differences between photo-and thermooxidation mechanism of polyethylene, considering that the oxidation products formed during photo-and thermooxidation are different.
The basis sets of the calcium, carbon and oxygen, and hydrogen atoms are of (211213/21121), (721/7), and (  6 ) contractions  [19] , and are augmented with two Ca 3p (= 0. 069, 0. 023) and four 3d (= 4. 182, 1. 308, 0. 397, 0. 108) functions. All the calculations were carried out by using the GSCF3 program package  [20, 21].
Initiation rate coefficient is classically obtained using inhibition method  [3] ,  [9]. Pulsed-laser polymerization in conjunction with polymer analysis by size exclusion chromatography (PLP-SEC) is commonly used for determining propagation rate coefficient kp  [4] ,  [10] ,  [11]. The most recent and certainly the most successful PLP method is the SP-PLP-EPR where the measurement of radicals concentration is done by electron paramagnetic resonance, allowing to determine termination rate coefficient kt  [12] ,  [13]. The majority of kinetic data on radical solution polymerization concerns methyl methacrylate (MMA) and styrene. Olaj and Schnoll-Bitai have measured propagation rate coefficient via PLP-SEC for styrene and MMA homopolymerization in a wide variety of solvents (acetonitrile, dimethylformamide, anisole, bromobenzene, benzene and 1,2-dichloroethane).
X-ray powder diffraction (XRD) data were collected using Bruker D8 ADVANCE diffractometer with Cu-Kα X-ray source at λ = 1. 5406 Å operating at 40 kV tube voltage and 40 mA current. Energy dispersive X-ray spectroscopy (EDS) analyses were performed with map and point modes at 50 kV and 20 mA. XPS spectra were recorded using a K Alpha (Thermo) fitted with a monochromatic X-ray beam (radiation: Al K, h=1486. 6 eV, spot size=400 µm). The pass energy was set to 200 and 50 eV for the survey and the narrow regions, respectively. Electron and argon flood guns were used to compensate for the static charge buildup. Thermal stability studies in the solid state were recorded in air using Shimadzu TGA analyzer at a scan rate of 20 °C/min in the temperature range 25-650 °C in platinum pans. A Renishaw Ramascope was used for Raman measurements of solid samples.
Scanning measurements were carried out with a Flex-Axiom AFM (Nanosurf AG, Liestal, Switzerland) at a scan rate of 1 Hz. Silicon cantilever with a reflective coating of aluminum (TAP150ALG, Budget Sensors, Sofia, Bulgaria) was used with a length of 125 μm, a resonant frequency of 150 kHz, and a force constant of 5 N/m. Data were analyzed using Nanosrf C3000 software. Briefly, 50 μL of aqueous samples were coated on silicon wafer (100) by drop casting and drying for 24 h at room temperature. After blowing off the solution using nitrogen gas, the samples were probed using tapping mode AFM.
Molecular dynamics (MD) simulations. To investigate the properties of GO and its intercalations with benzoic acid molecules, MD simulations were carried out with software package GROMACS 2019. 2 and the GROMOS force field force parameter set 54A7. 35, 36 The structure of GO cannot be clearly defined as the oxygen content of GO is amorphous. Following the widely accepted Lerf-Klinowski structural model, GO layer contained randomly attached hydroxyl and epoxy groups to both sides of its basal plane. Carboxyl functional groups were also attached randomly to the carbon atoms on the edges of GO. The force field force parameter for both GO and benzoic acid were taken from Automated Topo logy Builder (ATB) webserver. 38 One GO layer was placed at the center of the simulation box solvated with 8118 water molecules.
0 eV C1s binding energy for adventitious carbon. Spectra were mathematically fitted with Casa XPS software using a least squares algorithm and a non-linear baseline. The fitting peaks of the experimental curves were defined by a combination of Gaussian (70 %) and Lorentzian (30 %) distributions. Only core level spectra for the elements with highest photoionization cross section were recorded in order to extract more reliable information. Fourier Transformed InfraRed (FTIR) spectrum were recorded with a Thermo Fisher Nicolet iS50 FTIR Spectrometer in Attenuated Total Reflectance mode (ATR). The apparent contact angle measurement was realized with an optical device which allow to determine the contact angle of a water droplet with the surface. Each measurement was realized three times on three different films with similar treatments.
p7 contains two trans-membrane helices, while HIV-1 Vpu has only one. Comparison of the solid-state NMR structures of both viroporins revealed significant differences in the structures and dynamics of their internal loop and terminal regions  [144]. In both cases, solid-state NMR was compared to solution-state NMR data obtained in micelles, and Opella and coworkers first identified the localization of the transmembrane domains of p7 and Vpu in lipid bilayers. Unfortunately, the full p7 structure in lipids could not yet be solved, as this would help to resolve contrasting data between different detergent-based solution NMR studies  [145] [146] [147] [148] [149] ; the membrane might actually play a central role in determining p7 structure and oligomerization. Another HCV protein on which studies in lipids are underway is the nonstructural protein 4B (NS4B).
First principles molecular dynamics The behaviour of zeolitic imidazolate frameworks as a function of temperature was studied by means of density functional theory (DFT)-based molecular dynamics (MD) simulations, using the Quickstep module  42  of the CP2K software package. 43 We used the hybrid Gaussian and plane wave method GPW  44  as implemented in CP2K. The simulations were performed in the constantvolume (N,V, T ) ensemble with fixed size and shape of the unit cell. A timestep of 0. 5 fs was used in the MD runs, the temperature was controlled by velocity rescaling. 45  used parameters already fine-tuned for similar systems in previous works. 14, 29 In particular, the exchange-correlation energy was evaluated in the PBE approximation,  46  and the dispersion interactions were treated at the DFT-D3 level.
Characterization of the starting material and as synthesized zeolites The samples were characterized by a variety of conventional techniques. Mineralogical analysis of the raw sample was carried out by X-ray diffraction (Bruker, Germany, D-5000 diffractometer). Data collection was carried out in the 2θ range 2-60° (Cu K  ). Phase identification was performed by searching the ICDD powder diffraction file database, with the help of Joint Committee on Powder Diffraction Standards (JCPDS) files. The morphology was characterized by a scanning electron microscope (SEM, Philips SEM XL30Sfeg FEI, The Netherlands).
X-Ray Diffraction Analysis -Structural Characterization of DSGY(3,5-Cl)EV and DSGY(3,5-Br)EV Peptides Data collections were performed at the X-ray diffraction beamline (XRD1) of the Elettra Synchrotron, Trieste (Italy). [30] The crystals were dipped in perfluoropolyether vacuum oil (Fomblin) and mounted on the goniometer head with a nylon loop. Complete datasets were collected at 100 K (nitrogen stream supplied through an Oxford Cryostream 700) through the rotating crystal method. Data were acquired using a monochromatic wavelength of 0. 700 Å on a Pilatus 2 M hybrid-pixel area detector. The diffraction data were indexed and integrated using XDS. [31] Scaling have been done using CCP4-Aimless code. [32, 33] Crystals appear as very thin needles prone to radiation damage. For the chlorinated peptide we managed to collect a complete dataset from a unique crystal; for the bromine derivative, diffraction decayed even after small doses so two different dataset have to be merged for DSGY (3,5-Br)EV (collected from different crystals randomly oriented).