dataesr/scientific-paragraphs-categorization huggingface dataset:
A MKS 626A-13TDE pressure transducer having a range of 0-1000 Torr is connected to continuously control the interior gas pressure. The range of this pressure transducer is sufficient for the calibration process of the instrument. All of those elements listed above (electronic valves, pressure transducer, temperature sensors) were connected to the computer via a USB-TEMP-AI by Measurement Computing (Norton, MA, USA) in order to be controlled by our home-made-developed automated command and control software. This software is also used to turn on and control the AMULSE. This system allows variation of the pressure between 0 and 1200 mbar (with fine tuning function) for a temperature range between -25 °C and +50 °C. The standard deviation of the pressure and the temperature measurement (0. 01 mbar and 0.
A flight simulation software is used to estimate the trajectories and the landing point of the probe. This estimation is based on the forecast vertical profile of horizontal wind with Météo-France operational Numerical Weather Prediction models Applications de la Recherche à l'Opérationnel à Méso-Echelle (AROME)  [27, 28]  and Action de Recherche Petite Echelle Grande Echelle (ARPEGE)  [29, 30]  at the launching site, the hypothesis on both the ascending/descending speed of the system and the release of the carrier balloon. A measured vertical profile of horizontal wind by the recent sounding can also be used. The trajectories of the balloon are updated in real time by the rawinsonde RS92 measured wind. Figure  9  shows the different stages of the AMULSE flight. In Figure  9a , the AMULSE is well fixed on the two-balloon system and ready to fly (Figure  9b ).
The two-balloon launch is shown on the Figure  9c. The pre-positioning (Figure  9d ) determined previously by the flight simulation software allows us to recover the AMULSE (Figure  9e ). Sensors 2016, 16, 1609 10 of 14 implemented on any free balloon sounding system to monitor the physico-chemical parameters and characteristics of the atmosphere. The balloon system was tested in 2011 (BLLAST for Boundary Layer Late Afternoon and Sunset Turbulence) and in Passy-France 2015 campaign  [26]. The two-balloon (Figure  8a ) system is referred to one carrier balloon and one slowing balloon in order to lift up the instrumentation (upward sounding at 5 m/s). Balloons are inflated using tares to ensure good repeatability of ascent and descent balloon speed. The carrier balloon is connected by a wire to the rawinsonde and its separation is triggered either at a specific atmospheric pressure previously fixed before the launch, or via a satellite communication system based on an Iridium element implemented on the AMULSE electronic board or at a specific timeout fixed in advance.
A measured vertical profile of horizontal wind by the recent sounding can also be used. The trajectories of the balloon are updated in real time by the rawinsonde RS92 measured wind. Figure  9  shows the different stages of the AMULSE flight. In Figure  9a , the AMULSE is well fixed on the two-balloon system and ready to fly (Figure  9b ). The two-balloon launch is shown on the Figure  9c. The pre-positioning (Figure  9d ) determined previously by the flight simulation software allows us to recover the AMULSE (Figure  9e ).
Acknowledgments: The authors are grateful to the  "Université de Reims-Champagne Ardenne, Groupe de Spectrométrie Moléculaire et Atmosphérique, GSMA ,  UMR CNRS 7331 , Reims, France" especially to  M. Xavier Thomas  for the development of an automatic computer calibration software,  Ms. Hélène Laversin  for the mechanical fixing of the AMULSE,  M. Grégory Albora  for his participation in the mechanical design of the instrument and  M. Bruno Grouiez  for the atmospheric enclosure design. They also would like to thank  M. Barrié  and  M. Moulin  from  "Centre National de Recherches Météorologiques, Groupe d'étude de l'Atmosphère Météorologique, UMR 3589, Météo-France/CNRS, Toulouse, France " for their contribution to the field campaign,  M. Michel Ramonet  and  M. Francois-Marie Bréon  for their collaboration from the " Université de Versailles , Acknowledgments: The authors are grateful to the  "Université de Reims-Champagne Ardenne, Groupe de Spectrométrie Moléculaire et Atmosphérique, GSMA ,  UMR CNRS 7331 , Reims, France" especially to  M.
Titration of the CDCl 3 solutions with DMSO-d 6 revealed a higher titration coefficient for the carbamate and amide NH signals of residues 1 and 2, respectively, than for the other NH signals in each peptide, suggesting that the former NH functions were at least partially solvent exposed and not extensively engaged in hydrogen bonding. This initial observation was qualitatively encouraging, since the folding of the desired 13-helix conformer should not implicate either of the first two NH functions. Conformational analysis of all twelve peptides 1-12 was carried out using ROESY NMR experiments in CDCl 3 solution; interpretation of the data was corroborated by molecular modelling conducted in the form of a hybrid Monte Carlo molecular mechanics (MCMM) conformation search carried out in chloroform medium, using MacroModel and the MMFF force field without restraints.
17 he peptides considered here were insoluble in water. The far-UV circular dichroism (CD) spectra were recorded in MeOH (0. 20 mM) for the pentapeptides and hexapeptides 5-12, which showed a considerable or substantial population of 13-helix conformers. The common features show a small positive Cotton effect at around 225 nm and a stronger negative Cotton effect at 206 nm, with a mean-residue ellipticity [Y] reaching a significant value of 25 Â 10 3 deg cm 2 dmol À1 for the latter (Fig. 3 ). While the CD spectrum of a b/g-peptide 13-helix has been neither calculated nor reported, these data are very close to the CD signature of a right-handed b-peptide 12-helix in the same solvent. 17, 18 This observation is entirely consistent with the prevalence of the b/g-peptide 13-helix conformer in polar protic solution.
Finally, column IX states the presence, in the protein sequence, of peptides that can be detected by mass spectrometry after trypsin digestion, according to the MASCP database (  [51]  http://gator. masc-proteomics. org/). Among all Arabidopsis CML proteins, only AtCML41 is predicted to harbor a N-terminal putative transit peptide and to localize in the chloroplast, and thus appeared as the best candidate for plastidial localization. The mitochondrial-predicted AtCML35 and AtCML36, whose localization has never been reported to our knowledge, were also retained as potential candidates for plastidial localization, as prediction software are limited in their ability to differentiate mitochondrial and plastidial transit peptides  [52, 53]. The expression profile of AtCML35, À36 and À41 was then analyzed using Genevestigator  [54]  (see Fig.
Acknowledgements This study was financially supported by the  French National Research Agency  ( ANR-2010-BLAN-1610-01 Chloro-Pro ), by the  Labex GRAL (Alliance Grenobloise pour la Biologie Structurale et Cellulaire Integrées :  ANR-10-LABEX-04 ) and  ANR10-INSB-08  ProFI, Proteomics French Infrastructure. E. D. A. was funded by a PhD fellowship from the  CEA DSV (IRTELIS International Program ).
X-ray crystallography Suitable single crystals of the oxovanadium complex (VOL)were grown by slow layer diffusion of DMSO into a MeOH solution at room temperature. A green plate single crystal of dimensions0. 25x 0. 18x 0. 12 mm 3 suitable for X-ray analysis was used for data collection at 173(2) K on a Bruker APEX II DUO Kappa-CCD diffractometer equipped with an Oxford Cryosystem liquid device, using Mo/Kα radiation (α = 0. 71073Å). The crystal-detector distance was 38mm. The cell parameters were determined (APEX2 software)  [39]  from reflections taken from three sets of 12 frames, each at 10s exposure. The structure was solved by direct methods using the program SHELXS-97  [40]. The refinement and all further calculations were carried out using SHELXL-2013  [41]. The H-atoms were included in calculated positions and treated as riding atoms using SHELXL default parameters.
Circular dichroism (CD) CD samples were prepared by weighing accurately small amounts of the appropriate compound using a calibrated balance with accuracy of 0. 002 mg (Sartorius CPA26P) or 0. 001 mg (Mettler Toledo XS3DU). The solvent was added volumetrically to obtain a sample solution of appropriate concentration. Circular dichroism analyses were performed either by SRCD or ECD as indicated. SRCD spectra were recorded at beamline B23 of the Diamond Light Source (UK) using an Olis CD spectropolarimeter (Module B) equipped with a Peltier temperature control system and fitted with a bespoke thermo-stated cell holder. 28 The following parameters were used for SRCD: 4 acquisitions, 10 nm min -1 scan speed, 0. 1 nm data interval, 1. 0 nm spectral band width, 4 s time constant, 260 nm-190 nm scan range.
An accurate and precise addition of the small aliquots of the guest, was achieved using positive displacement pipettes. Peptoid spectra (4 accumulations) were recorded at 20 °C in CH 3 CN. Solvent baseline spectra (4 accumulations) were recorded in the same cell at proximal time and averaged. The peptoid spectra were averaged to give a spectrum from which the averaged baseline was subtracted. The resulting baseline corrected spectrum was normalised for pathlength and concentration to give the molar ellipticity ([θ], deg cm 2 dmol -1 ). CD data from quantitative metal titrations were processed and analysed using a proprietary software developed at the beamline B23 at Diamond Light Source (UK). The software processed the data by taking into account the baseline subtraction, the dilution of the host ( peptoid) upon titration and any contributions to the CD deriving from the guest (none for the perchlorate).
Fluorescence spectroscopy Fluorescence data were obtained at 20 °C using a Varian Eclipse instrument equipped with a Peltier temperature control system and a cell with 1 cm path length using a peptoid concentration of 600 μM. Emission spectra were recorded using the following parameters: 250 nm excitation wavelength, 5 nm excitation and emission slit width. Excitation spectra were recorded using the following parameters: 284 nm excitation wavelength, 5 nm excitation and emission slit width. Solvent and metal blanks were also recorded at a proximal time and showed no contribution to the fluorescence in the spectral region investigated.
Isothermal titration calorimetry (ITC) ITC experiments were undertaken using a GE Healthcare microcalorimeter. The reference cell was filled with CH 3 CN, the sample cell (1. 8 mL) was filled with a solution of the peptoid at a concentration of 107 μM and titrated with aliquotes (2 μL) of a solution of Mg(ClO 4 ) 2 placed in the syringe (2. 5 mM). ITC experiments were undertaken at 20 °C using the following experimental parameters: 145 injections, 200 seconds spacing between injections, 307 rpm stirring speed and 5 μcal s -1 reference power. Titrations of the Mg(ClO 4 ) 2 into the solvent and of solvent into the peptoids were carried out separately to account for the heats of dissolution and solution respectively and subtracted from the metalpeptoid titration. Each titration was repeated in triplicate to ensure accuracy of the data obtained but data presented herein were not averaged.
Acknowledgements. This work was carried out in the framework of the  OLEOVISION program , an  FUI program  ( FUI-AAP7-OLEOVISION No. 09. 2. 90. 6103 ) funded by the  Région Midi-Pyrénées  ( CRMP No. 09011128 ) in France, the  FEDER  (No. 36520 ) and the  French Ministry of Industry (DGSI).
Sensitivity analysis The sensitivity of the estimated 137 Cs activity concentrations in different plankton groups to uncertainty in the parameters of Eqs. (3) and (  7 ) calibrated to field data at Sendai Bay was tested using the OAT method, and the results are shown in Fig. 4. For all plankton groups, the 137 Cs activity estimates showed a great sensitivity to the 137 Cs concentration in seawater, with an activity change of 10 % for a 10 % change in the seawater 137 Cs concentration. The 137 Cs activity in sea-water used in this study was obtained from the numerical simulations of the 137 Cs dispersion using the SYMPHONIE circulation model. One can imagine that all potential biases associated with this simulation would generate the same ranges of error in the results concerning the 137 Cs concentration in plankton.
Conclusions We presented a modeling approach based on an ecosystem model to estimate the 137 Cs activity in marine plankton populations following the Fukushima nuclear power plant (FNPP) accident, and to understand the effect of this accident on the different processes related to the radiocesium transfer in the planktonic trophic levels. This kind of model enables calcu- lation of the non-equilibrium dynamic processes of radionuclide transfer for the biological compartments taking into account the dynamics of the biomass and the spatiotemporal variability in the ecological parameters and environmental conditions  (Sazykina, 2000). The radioecological parameters were estimated by calibration, and the model was validated with observed 137 Cs data in zooplankton after the accident. This study showed that the maximum values of the 137 Cs concentrations in phytoplankton and zooplankton populations were mainly reached 1 month after the accident and were about 2 to 4 orders of magnitude higher than those observed before the accident depending on the distance from FNPP.
Acknowledgements. We warmly thank  Caroline Ulses ,  Thomas Duhaut ,  Cyril Nguyen  and  Patrick Marsaleix  of the  Laboratoire d'Aérologie (CNRS and Toulouse University ) for their continuous assistance. This work was carried out in the frame of the  AMORAD  project (French state financial support managed by the  National Agency for Research  allocated in the " Investments for the Future" framework programme  under reference  ANR-11-RSNR-0002 ). This work is also part of the EC 7th  Framework  project  COMET (Coordination and iMplementation of a pan-Europe instrumenT for radioecology ). Edited by:  G. Herndl.
DFT calculations. The extensive search for lowest energy structures and transitions states were performed by the hybrid B3LYP  53  functional with def2-TZVP atomic basis set  54  , which has been used for all atoms. Silver atoms have been treated by Stuttgart relativistic effective core potential with corresponding atomic orbital (AO) basis set  55. The same combination of functional and basis set was used for calculation of the infrared spectra, which were scaled by 0. 98 to match experimental data. The IR spectrum for neutral monomeric cis-formic acid calculated at this level of DFT theory is also in good agreement with experimental data (Supplementary Fig. 19 ). For calculations of the absorption spectra TDDFT with the long-range corrected version of the hybrid B3LYP functional, the Coulomb-attenuated CAM-B3LYP functional and TZVP AO basis set has been employed.
Acknowledgements We thank the  ARC  for financial support via grant  DP150101388  (to R. A. J. O. and P. D. ). A. Z. acknowledges the award of an  Australian Postgraduate PhD Scholarship. The research leading to these results has received funding from the  European Research Council  under the European Union's  Seventh Framework Programme  (FP7/2007-2013 Grant Agreement No. 320659 ). Financial support from the  French FT-ICR  network (FR 3624  CNRS ) for conducting the research is gratefully acknowledged. V. B. -K. and M. K. acknowledge  Prof. Miroslav Radman  at  MedILS and Split-Dalmatia County  for kind support.
Comparison with Experimental Data and Cubic EOS 5. 1. Two-Component Case. The gas-liquid equilibrium for a two-component mixture at constant temperature is usually represented by diagrams " versus  1 ," where  1 is the total concentration of the lightest component. At high  1 , the system is gaseous; at high , it is liquid, while a two-phase domain exists between these two states. The dissymmetric model of pure components was presented by exponential EOS for liquid and ideal gas. We used the experimental data for several binary mixtures published in  [21] : Parameters of the dissymmetric models of pure components obtained by fitting their - curves with the diagrams calculated by using Peng-Robinson EOS are presented in Table  1. For mixture, the phase diagrams (the envelops of the twophase zone) were constructed by using the model presented in this paper in terms of  versus the molar volume  (see Figure  9(a) ) and  versus the overall concentration of the light component  1 (Figure  9(b) ).
The objective of the present paper was to illustrate the feasibility of the suggested approach in principle. The comparison to some experimental data and simulations with Peng-Robinson EOS has shown that the developed approach is fundamentally able to predict the equilibrium of twocomponent and three-component mixtures. We used the data for various kinds of components: hydrocarbons (C1-C10), aromatic hydrocarbons (benzene), Oxygen, Nitrogen, Carbon Dioxide, Argon, Hydrogen Sulfide, fluorines, and chlorines. For all these data the results calculated by analytical formulae for phase concentrations are in satisfactory agreement with experimental data, even by using the simplest types of EOS. Obviously, this approach can be improved and advanced through the use of more complex EOS. The practical advantage of using the developed theory, rather than that based on a uniform EOS for both phases, consists of the fact that this approach highly simplifies the flush calculations by leading to explicit analytical relationships for phase concentrations even for multicomponent nonideal mixtures instead of traditional nonlinear time-consuming algorithms.
The solvents were removed in vacuo, co-evaporated with toluene (2 50 mL), and the residue was purified by flash chromatography (SiO 2 )t oafford 2 (2. 81 g, 85 %) as aw hite solid. R f = 0. 33 (MeOH/CH 2 Cl 2 = 24:1). The NMR data is consistent with literature. [28] thyl (Prop-2-ynyl 5-acetamido-3,5-dideoxy-d-glycero-a-dgalacto-2-nonulopyranosid)onate (3)   Am ixture of 2 (2. 81 g, 5. 5 mmol), AgOTf (2. 1 g, 8. 2 mmol) and powdered 4 molecular sieves (4 g) in freshly distilled propargyl alcohol (60 mL) was stirred at room temperature under an Ar atmosphere. The reaction mixture was protected from light and stirred for 2h in the dark. The crude mixture was filtered through aC elite pad, washed with CH 2 Cl 2 (2 50 mL), and the filtrate was concentrated under vacuum to dryness. The residue was dissolved in CH 2 Cl 2 (500 mL), washed with water (2 200 mL), brine (100 mL), and aqueous Na 2 S 2 O 3 (10 %m /v).
Acknowledgements The authors acknowledge supportf rom the " CommunautØ d'ag-glomØration Grenoble-AlpesM Øtropole" (Nanobio program ), ICMG FR 2607,  LabEx ARCANE  ( ANR-11-LABX-0003-01 ), the french  Agence Nationaled el aR echerche (  ANR-12-JS07-0001-01  " VacSyn ") and the  European Research Council   Consolidator Grant "LEGO" (647938)  to O. R.
Figures of merit The figures of merit of the HPLC-MS/MS analysis are presented in Table  1. The LOD was estimated with the equation LOD = 3. 3S b /a, where S b is the standard deviation of the intercept and a is the slope of the calibration curve  [18]. The criteria to be maintained included LOD < Cmin in calibration curve equation and 10 × LOD > Cmin. The limit of quantitation was calculated as three times the LOD. The recoveries were calculated on the basis of spiked samples at three concentration levels (n = 6) using calibration curve equations for each FBA, and statistical data including SD and CV were also calculated. Taking into account the difference in injection volume (50 μL instead of 15 μL) and the dilution factor (no dilution in comparison with 10-fold dilution elsewhere  [12] , a 37-fold theoretical gain would be expected.
0029 (9) C7-C1-C2-C3 -0. 0061 (8) -0. 0039 (8) 178. 24 (17) N1 O1-C7-C1-C2 0. 0179 (7) 0. 0122 (8) 0. 4 (3) 0. 0148 (6) -0. 0001 (5) C4-C3-C2-C1 0. 0016 (5) 0. 0012 (5) -0. 8 (2) O1 C8-C7-C1-C2 0. 0353 (7) 0. 0104 (7) -178. 34 (16) 0. 0247 (6) 0. 0001 (5) O2-C8-N1-C6 -0. 0025 (5) 0. 0032 (5) -177. 48 (16) O2 O1-C7-C1-C6 0. 0291 (7) 0. 0197 (8) 178. 56 (17) 0. 0253 (6) 0. 0081 (6) C7-C8-N1-C6 0. 0024 (6) -0. 0027 (5) 1. 48 (16) C8-C7-C1-C6 -0. 18 (17) O2-C8-N1-C9 -1. 0 (3) IUCrData (2016). 1, x160609 IUCrData (2016). 1, x160609 data-3.
Acknowledgments The authors remember with gratitude  Gaston Berthier  ( Laboratoire de Chimie Théorique de Paris ) for his invaluable inspiration. We thank  Dr Ute Röhrig  ( Swiss Institute of Bioinformatics ) for her help in using the  Gaussian program. We thank for their precious support  Professors Sylvie Rebuffat ,  Bernard Bodo ,  Thérèse Garestier  and  Alexandre Boutorine  ( Muséum National d'Histoire Naturelle ). This investigation was supported by funds from  Stony Brook Foundation ,  Reata Pharmaceuticals Inc. , the  Muséum National d'Histoire Naturelle , the  Solidar-Immun Foundation and Cancer Research UK  ( C20953/A18644 ). SZ, AS, and WL are grateful to the  Institute of Chemical Biology & Drug Discovery Postdoctoral Scholarships.
Acknowledgments This work was supported by  ANR OPTIMA and TRAJECTORY , the  French State program Investissements d'Avenir  managed by the  Agence Nationale de la Recherche  [ LIFESENSES :  ANR-10-LABX-65 ], a grant from the  European Union Seventh Framework Programme  ( FP7/2007-2013 , grant agreement no. 604102 ,  Human Brain  Project), and  NIH  grant  U01NS09050  to OM.
Inside the analysis chamber, four pairs of highly reflective mirrors mounted onto a pair of UHV compatible mirror exchangers  10  were used to cover the spectral range from 420 to 680 nm. Overlapping wavelength regions of at least 20 nm were available allowing for the comparison of spectra recorded by cavities with adjacent wavelengths. 1] [12]  The light leaving the optical cavity was detected by the means of a photomultiplier tube and recorded by an oscilloscope. For a better signal/noise ratio, 100 ring-down signals were averaged for each wavelength. More information concerning the data acquisition and data treatment processes are available in the ESI. † All STM experiments and sample preparations were performed under UHV conditions, using a commercial low-temperature scanning tunnelling microscope (LT-STM).
In order to elucidate the origin of this additional absorption band, the coverage-dependent optical properties of bis-pyrene deposited on BK7 substrate have been investigated by s-CRD spectroscopy, which allows to cover the very low coverage regime inaccessible by conventional UV-Vis spectroscopy. The influence of the substrate temperature (RT or 120 K) has also been investigated. In Fig. 3a  four s-CRD spectra in the wavelength range from 420 nm to 680 nm are displayed, which have been recorded for molecular densities from 1. 6 to 6. 6 Â 10 13 cm À2 (for the details of the data treatment refer to the ESI, † Fig. S2 ). Depending on the molecular density s-CRD spectra show distinct features. The spectra of the two smallest coverages show an intense transition band at 434 nm and the compound is transparent above 550 nm (similar to the UV-Vis in THF except for the slight blue shift).
b STXM data acquisition and processing X-ray absorption spectra were obtained at the Molecular Environmental Science Beamline 11. 0. 2 scanning transmission X-ray microscope (STXM) at the Advanced Light Source (ALS-MES), Lawrence Berkeley National Laboratory, U. S. A. 33. Soft X-ray STXM is well-suited to the investigation of actinides and radioactive materials, since the amount of material required is very small. It offers the opportunity to investigate radioactive samples in an efficient and safe way. In our experiments, the sample was finely ground in a fume hood dedicated to radiological use and the particles transferred to a 50 nm thick silicon nitride window (1 mm square). A second 50 nm window was glued onto the first and the double window sample package checked to ensure there was no residual contamination.