dataesr/scientific-paragraphs-categorization huggingface dataset:
Small amounts of the second component were then added directly to the liquid sample via the second neck and the mass of the addition was accurately recorded by difference. The solution was then mixed well to ensure homogeneity and the conductivity and temperature of the binary mixture was recorded, without stirring, once a stable reading was attained. This process of adding small, accurately weighed amounts of the second component and measuring conductivity and temperature was repeated continuously on the same sample to provide conductivity data for a wide range of compositions of the binary mixtures. For conductivity measurements on fixed compositions as a function of temperature, the samples were prepared inside the glove box by immersion of the conductivity probe into a glass test tube containing the liquid sample and a small magnetic stirrer.
The probe was sealed inside the tube using an O-ring seal and Parafilm. The conductivities of the samples were then measured as a function of temperature within a range of 293. 15-363. 15 K (±0. 2 K) and the sample was heated using a small oil bath. The conductivity and temperature of the sample were recorded, without stirring, once a stable reading (ca. one minute) was observed. Computational methods. -Calculation of the IL free volume was conducted using the COSMOthermX software (version C30 15. 01) with COSMO files computed with the DFT/B3LYP/TZVP level of theory as described by our group previously. 35, 36 As demonstrated previously, an estimation of IL free volume can be straightforwardly acquired using the COSMO-RS (COnductor-like Screening MOdel for Real Solvents) computational method.
37 In short, the free volume is calculated as the difference between the molar volume (calculated using the ratio between the molecular weight and the density at 303 K predicted by the COSMOthermX software) and the COSMO volume of each IL. Herein the COSMO volume, i. e. the total volume encompassed by the computed COSMO surface, of the IL is the sum of COSMO volumes of each anion and cation.
Ag[OTf]/Ag at a range of scan rates. A period of approximately 5-8 min was utilized between each scan to allow the system to equilibrate. All CV experiments conducted at the GC electrode were completed with iR-compensation based on the ZIR-technique at 85% within the EC-Lab software (Biologic Science Instruments). Following all CA and CV experiments at both working electrodes, a small mass of ferrocene was added into the liquid electrolyte. CV experiments at both electrodes were used to determine an estimation of the formal redox potential of the single electron oxidation of ferrocene to ferrocenium. The formal redox potential is utilized as an internal reference couple to normalize the measured potential at the Ag[OTf]/Ag reference electrode versus the Fc + /Fc potential.
Acknowledgments: We would like to thank  Christophe Locher , President of the " Fédération de la Recherche Clinique du Grand Hôpital de l'Est Francilien ", and  Vincent Gobert ,  Administrative Manager  of the  Clinical Research Center, Meaux Hospital, Meaux, France , for their valuable support in making the necessary research facilities available for this study. The manuscript has been revised by  Brian Keogh.
Acknowledgments: The authors acknowledge the financial support of the  Institut Français d'Egypte (French Government  through the  French Embassy in Egypt ) for the research fellowship of M. F. Hamza , and from the  Chinese Scholarship Council  for the PhD grant of S. Wang. The authors thank  Loic Dumazert  ( Ecole des mines d'Alès, C2MA ) for performing the thermogravimetric analyses.
The deep geological repository (DGR) is considered as the definitive management solution for highlevel waste (HLW). Countries defined different DGR implementation schedules, depending on their national context and political choices. We raise the question of the economic grounds of such political decisions by providing an economic analysis of different DGR schedules. We investigate the optimal timing for DGR commissioning based on available Nuclear Energy Agency (NEA) data (  2013 ). Two scenarios are considered: (1) rescheduling the deployment of a DGR with the same initial operational period, and (2) rescheduling the deployment of a DGR with a shorter operational period, i. e. initial closure date. Given the long timescales of such projects, we also take into account the discounting effect.
The first finding is that it appears more economically favorable to extend the interim storage than to dispose of the HLW immediately. Countries which chose "immediate" disposal are willing to accept higher costs to quickly solve the problem. Another interesting result is that there is an optimal solution with respect to the length of DGR operational period and the waste flow for disposal. Based on data provided by the Organisation for Economic Cooperation and Development (OECD)/Nuclear Energy Agency (NEA), we find an optimal operating period of about 15 years with a flow of 2000 tHM/year.
Inversely, a very long postponement of DGR deployment may increase the total HLW/SNF management costs (Fig. 12 ). There is therefore an optimal solution with respect to the duration of the disposal operations and the annual waste flow for disposal. Based on the NEA data and our theoretical assumption (detailed in Sect. 5. 1), the "optimal" solution would be to dispose of 30,000 tHM (the total waste inventory for a generic case) over approximately 15 years with a waste flow of 2000 tHM/year. Any longer delay would be disadvantageous. These results must, however, be confirmed by further studies with a more accurate estimate of the investment increase as a function of the waste flow.
1, 188. 6, and 195. 5 MHz, respectively, on Bruker AVANCE III 750 spectrometer. All 1 H,  13  C chemical shifts are given relative to (neat) TMS at 0 ppm. 13 C NMR data were collected with a 4 mm double resonance probehead at a MAS frequency of 13 kHz. The quantitative  13  C MAS NMR spectrum was collected with a recycling delay of 120 s, and 512 scans for signal averaging. The 13 C{ 1 H} CP-MAS spectrum was acquired with a contact time of 250 μs, with 4096 transients. The 13 C{ 1 H} refocused INEPT experiment used coherence transfer and refocusing echoes of 1. 538 ms (20 rotor periods. All  13  C NMR experiments, including the two-dimensional experiments described below, used heteronuclear 1 H decoupling at a nutation frequency of 70 kHz with SPINAL64. The two-dimensional (2D)  13  C{ 1 H} HETeronuclear CORrelation (HETCOR) experiment used a CP contact time of 500 μs, and 192 transients per t1 increment with a recycling delay of 2.
The experiment combining 1 H{  27  Al} cross-polarization and 1 H-1 H spin-diffusion used a  27  Al -> 1 H cross-polarization time of 1 ms and spin-diffusion mixing times of between 15 μs and 500 ms. Signal was averaged over between 512 and 3084 scans. The modeling of  13  C and 1 H NMR spectra used a home-made Matlab program designed to fit simultaneously a series of one-dimensional datasets recorded in different conditions with a single set of lineshape parameters (position, width, Gaussian-Lorentzian ratio) and different amplitudes. This procedure increases considerably the reliability of the models when strong overlaps between peaks are observed.
Compounds were extracted and quantified by LC-MS/MS. Results are mean Ϯ S. E. for n ϭ 3. MitoA levels in the supernatant did not change over 6 h (data not shown). D, for the experiment in C, the level of MitoN in the cell pellets were assessed in parallel with MitoA and the MitoN/MitoA ratio is shown. cardiac ischemia was induced by closing off the LAD artery, thus subjecting a large section of the left ventricle to ischemia. In previous work we have shown that when the occlusion to the LAD artery was removed after 30 min ischemia and the tissue reperfused with oxygenated blood, there was extensive ischemia-reperfusion injury  (63). This model thereby enables us to use MitoA to assess variations of H 2 S levels during both ischemia and reperfusion. In comparing the formation of MitoN through these changes it is important that MitoA is present in the tissue for the same duration.
Cell pellets were snap frozen and stored at Ϫ20 °C. Compounds were extracted and quantified by LC-MS/MS. Results are mean Ϯ S. E. for n ϭ 3. MitoA levels in the supernatant did not change over 6 h (data not shown). D, for the experiment in C, the level of MitoN in the cell pellets were assessed in parallel with MitoA and the MitoN/MitoA ratio is shown.
Silica gel 60 (70-230 mesh) was used for column chromatography. Microwave experiments were carried out using a focused microwave reactor (CEM Discover, Saclay, France). High resolution mass spectra (electrospray in positive mode, ESIþ) were recorded on a Waters Q-TOF Ultima apparatus. Mass spectra were recorded on an Ultraflex III TOF/TOF system (Bruker Daltonics, Bremen, Germany), equipped with 200 Hz smartbeam laser (355 nm) and operating in reflectron positive ion mode. Mass spectra were acquired over the m/z range 300-5000 by accumulating data from 1000 laser shots for each spectrum. The instrumental conditions employed to analyze molecular species were the following: ion source 1: 25. 08 kV; ion source 2: 21. 98 kV, lens: 11. 03 kV, pulsed ion extraction: 30 ns, reflector: 26. 39 kV, reflector 2: 13.
79 kV. Matrix suppression was activated by deflection mode: suppression up to 450 Da. Mass calibration was performed for each sample with a peptide calibration mixture (8206195, Peptide Calibration Standard, Bruker Daltonics). The instrument was controlled using Bruker's flexControl 3. 4 software and mass spectra were analyzed in Bruker's FlexAnalysis 3. 4 software (Bruker Daltonics, Billerica, MA).
Cytotoxicity and selectivity index In order to assess their selectivity of action, the cytotoxicity of the antimalarial compounds 1a-u was also evaluated in vitro upon one human cell line. The cytotoxic concentrations 50% (CC 50 ) on the metabolizing human hepatocyte HepG2 cell line allowed access to the corresponding selectivity indexes (SI) defined as ratio of cytotoxic and antimalarial activities (SI ¼ CC 50 /W2 or 3D7 IC 50 ). The SI could validate their real potential as selective antiparasitic agents. The results concerning the cytotoxicity and SI data are presented in Table  2. As expected, most of the active bis-and trispyrrolo[1,2-a]quinoxalines 1 showed significant level of cytotoxicity against the HepG2 cell line (IC 50 ¼ 1. 25-3. 38 lM). Considering the W2 P. falciparum strain, the selectivity indexes varied between 0.
In contrast, the CHO-WT cells being epithelial cells express less GAGs than dermal fibroblasts which are mesenchymal cells. The SK-MEL-28 human melanoma cells known to express less GAGs than dermal fibroblasts were used to evaluate the sensitivity of vibrational spectroscopy to detect GAGs. GAG-defective mutant CHO-745 cells lacking xylosyltransferase were used as a control since they express a very low level of GAGs. The cells were analysed individually under both fixed and live conditions. Raman microspectroscopy data were complemented by biochemical GAG assays.
The acquisition was performed in point mode in the spectral range of 600 to 1750 cm -1 with 30 s for conditioned media and 45 s for cells with a number of accumulation of 3 for fixed cells and 1 for live cells. A total of 35 spectra were recorded from each dried drop of conditioned media (Fig. ESC 1 † ). For fixed and live cells, four Raman spectra from their cytoplasms were recorded of nine different cells as shown in Fig. ESC 2. † Raman spectra were analysed using an in-house routine built in the Matlab software (MathWorks, Natick, MA, USA). First, spectra were smoothed using a Savitzky-Golay function (second polynomial order for live cells and third polynomial order for fixed cells and conditioned media) and corrected for instrument response. The instrument response and correction have been performed as previously described in detail.
36 The baseline was corrected using a polynomial function (order 4) and vector normalised in the 600-1750 cm -1 spectral range. A principal component analysis (PCA) was performed using the spectral range 600-1350 cm -1 to focus on the spectral window containing carbohydrate information and to limit the importance of other components. PCA is represented as a 2D scatterplot and the difference in spectral data can be observed in scores of the principal components (PCs) explaining the variance in the data.
Acknowledgements The authors thank the  Reims PICT-IBiSA Platform  and the  Service de Chirurgie Orthopédique, CHU de Reims. The financial support of the  Ligue Nationale contre le Cancer  ( Comité de la Marne et Comité de Haute-Marne ,  Conférence de Coordination InterRégionale du Grand Est  ( CCIR-GE) ), the  FEDER  and the  Région Champagne-Ardenne  ( CPER 2015-2019 ) is gratefully acknowledged. HTM acknowledges funding from  RISE  for secondment visit to URCA (Project GLYCANC No. 645756 ).
Glucose has been used as a model to illustrate the strategy to isolate the relevant fraction of the sample to minimize the influence of the HMW proteins and improve the precision and accuracy of the quantitative models built using the PLSR algorithm. Initially, human serum spiked with systematically varying, physiologically relevant, concentrations of glucose will be used to optimise the measurement protocol, including a study of how the volume deposited on the ATR crystal influences the relevancy of the data collected. PLSR will be employed to build a predictive model over the concentration range to demonstrate the principle of the predictive capacity of the technique and the improved precision afforded by serum fractionation. In the second part of the study, the technique will be demonstrated in patient samples of known varying glucose levels, validating the potential for glucose level monitoring.
Data collection using the ATR-IR ATR-IR spectra were recorded using a Bruker vector 22 equipped with a single reflection golden gate ATR accessory (Specac, UK). A diamond top plate with a 45°C incident angle was preferred for this study. Penetration depth of the evanescent wave into the sample is both wavenumber and sample dependent, but is typically on the order of 1µm. Spectral data were the result of 32 scans, with a spectral resolution of 4 cm -1 covering the spectral window 4000 -600 cm -1. A background spectrum was also recorded in air (32 scans) and automatically ratioed with the sample spectrum by the software. A built-in quality control is automatically performed by the operating system (OPUS software) every day upon system start up, ensuring the ATR accessory is delivering adequate data and no malfunction of the instrument is detected.
When the signal has been found to be stable for at least 60 seconds, the drop is considered dry and the spectra were collected. Although not yet automated and requiring the constant presence of the operator to monitor the screen, this approach has been found particularly efficient and the complete drying can be unambiguously confirmed in the data collected, as illustrated with the raw spectrum in figure  1B. At least 5 drops have been measured per sample and sets of 5 spectra have been collected for each drop in order to take into account both instrumental and inter-drop variability In order to reduce the inter-drop size and shape variability, the deposition has been made on clean and dry crystal. It has been observed that the top diamond plate is quite hydrophobic, preventing the drop from spreading out after deposition and maintaining the round shape of the liquid sample.
Data pre-processing and analysis The different pre-processing and data analysis steps were performed using Matlab (Mathworks, USA). Partial Least Squares Regression (PLSR) analysis was exploited as an approach to quantify the spectral variability generated by either the addition of known concentrations of glucose to the human serum or estimate blood glucose levels in patient samples. The analysis of the spectra collected has been restricted to the finger print region, in which the sugar contribution occurs in IR spectra. The spectra collected from spiked human serum have been either min-max normalized (MMN) at the 1637 cm -1 peak corresponding to the amide I band or processed using baseline correction (rubber-band) followed by vector normalization (VN). The IR data collected being highly reproducible with no sign of strong distortion linked to physical effects such as Mie scattering, the baseline correction has been mainly employed to correct the slight offset observed in the spectra between drops.
The PLSR model has been built from the pre-processed data sets. The algorithm works in a supervised fashion, whereby all different concentrations are known before running the analysis. Ultimately, the output gives an estimation of the model precision (Root Mean Square Error -RMSE) and linearity between the experimental and predicted concentrations (R 2 ). In order to validate the robustness of the models, a 20 fold -cross validation loop has been included in the routine. For each iteration, 50% of the data is randomly selected to constitute the calibration set, while the remaining 50% are used as a validation set for the quantitative predictions. In the present study, particular attention has been accorded to exploit the entire outcome of the PLSR models. For this, for each iteration of the cross validation the RMSE, R 2 and predicted concentrations have been extracted and compiled to calculate mean and standard deviations values.
In order to simplify the illustration, the error bars in Figure  5  illustrate the standard deviation calculated between each iteration of the cross validation. As expected, a strong decrease in the RMSEV is observed within the 3 first dimensions, which is normal behaviour for well discriminated data, followed by a stabilisation of the values observed without any further improvement of the model precision. Considering the min-max normalised spectra used for illustration in Figure  5 , a minimum is found at 2. 078+/-0. 252 mg. dL -1 , corresponding to 8 dimensions. For consistency between data sets, the minimum found has always been selected to build the predictive models. It should be noted that similar plots can be obtained from the RMSE for the Calibration sets (not shown). Ultimately, after selection of the optimal number of dimensions for the data set analysed, a predictive model can be built from the PLSR scatter plot (Figure  4 ), to compare the observations corresponding to the known concentrations of glucose in the samples with the estimated concentrations from the spectral data sets.
A simulation model of ROP of PLA was formulated to estimate the impact of reaction kinetics and AE source on the polymerization process. Ludovic® software was used for the simulation of continuous reactive extrusion of the process. Experimental and simulated results were compared for the validation of the methodology. This work also highlights the advantages and drawbacks of most conventional metal catalysts, the effect of alternative energies on reaction mechanism, and safe and efficient production of PLA.
Keywords: argan; anti-inflammatory; cytokines; oil; polyphenols This work was supported by ERDF-cofinanced research grants BFU2016-77243-P, P2011-CVI7487, 201540E065, RTC-2015-4181-2 and RTC2016-4824-2. Theme: Implications of Argan Oil in the Prevention and Treatment of Different Pathologies Potential Application of Calcium-Binding Protein of Argane Seed in Pharmacology S. Karbou 1,2,3,4, *, Y. El Bahloul 1 , B. Benaji 4 , M. Bouksaim 3 , M. Taghouti 3 and M. Taoudi 2 1 UR Amélioration des Plantes Conservation et Valorisation des Ressources Phytogénétiques -Centre Régional de la Recherche Agronomique de Rabat 2 Université. Hassan II-Casablanca. FSAC, Laboratoire Microbiologie, Pharmacologie, Biotechnologie et Environnement 3 Laboratoire Biotechnologie, Centre Régional de la Recherche Agronomique de Rabat 4 Ecole Normale Supérieur de l'enseignement technique Université Mohammed V Rabat * Correspondence: skarbou@gmail.
: antioxidant; anti-inflammatory; Thymus atlanticus; Thymus zygis; Thymus satureioides Thin Layer Chromatography Fingerprinting of Thymelaea Lythroides Extracts for Pharmacological Screening I. Nasri 1 , B. El Bouhali 3 , S. Bouaz 1 , S. Boughribil 2 , B. Benaji 1 and M. Eddouks 3 1 Laboratory of Biochemistry, Environment & Agro Alimentary. Team of Pharmacochemistry. URAC 36. Faculty of Sciences and Techniques. University Hassan II, Casablanca 2 Laboratory of Virology, Microbiology and Quality. Faculty of Sciences and Techniques. University Hassan II, Casablanca 3 Team of nutritional physiology and endocrine pharmacology, Faculty of Sciences and Technology, University Moulay Ismail, Errachidia. This work was supported by the CNRST under grant number PPR/2015/35.
Study of Glucose and Lipid Lowering Activity of Mentha Suaveolens Ehrh. In Normal and Streptozotocin-Induced Diabetic Rats M. Ajebli *, A. EL Haidani, L. Hajji, B. EL Bouhali and M. Eddouks Faculty of Sciences and Techniques, Moulay Ismail University, BP 509, Boutalamine, 52000 Errachidia, Morocco : hypolipidemic; streptozotocin; total cholesterol; triglycerides; High-Density Lipoprotein- cholesterol (HDL-c); polyphenols; flavonoids. Funding: This work was supported by CNRST under grant number PPR/2015/35. * Correspondence: mohammed. ajebli@gmail. com.
ACKNOWLEDGMENT Record of an XPS spectrum of Ni-ZIF-8 nanomaterial from and helpful discussion with  Luis Yate  ( CIC biomaGUNE ) and financial support from the  China Scholarship Council (CSC) of the People's Republic of China  (grant to C. W. ), the  Universities of Toulouse 3 and Bordeaux , the  Centre National de la Recherche Scientifique (CNRS) , and  CIC  biomaGUNE ( FP7-PEOPLE-IRSES- HIGRAPHEN  Project  ID :  612704 ) are gratefully acknowledged.
Unless otherwise stated, all NMR spectra were recorded at 298 K. 1 H and  13  C{ 1 H} spectra were referenced internally to residual protiosolvent ( 1 H) or solvent ( 13 C) resonances and are reported relative to tetramethylsilane (δ = 0 ppm). 2 H NMR spectra were referenced to the natural abundance deuterium resonance of the protio solvent. 11 B NMR spectra were referenced externally to Et 2 O•BF 3 respectively. Assignments were confirmed as necessary with the use of twodimensional 1 H-1 H and  13  C-1 H correlation experiments. Chemical shifts are quoted in δ (ppm) and coupling constants in Hz. Unless otherwise stated, IR spectra were recorded on a Thermo Scientific Nicolet iS5 FTIR spectrometer and samples prepared in a drybox using NaCl plates as a Nujol mull. The data are quoted in wavenumbers (cm -1 ).
Yield: 0. 106 g (48%). Diffraction-quality crystals were grown from a benzene solution at room temperature. 1   The Supporting Information is available free of charge on the ACS Publications website at DOI: 10. 1021/jacs. 7b05405. Details of starting materials, synthesis and characterization data for new compounds, kinetic experiments, and crystal structure determinations, including X-ray data collection and processing parameters (PDF) Computed Cartesian coordinates of all of the molecules reported in this study (XYZ) X-ray crystallographic data for 16, 17, 18, 21, and 27 (also deposited as CCDC 1548348-1548352) (CIF).
Acknowledgments We thank  Jiří Mareš  and  Martin Schaefer  for useful discussions on related matters. This work was supported in part (NB) by the  Israel Science Foundation  grant  1308/16 , in part (NB, BB) by  Pazi Fund  grants, and in part (EF, AG) by the  EU  initiative  FP7 ,  Hadron-Physics3 , under the SPHERE and LEANNIS cooperation programs.