dataesr/scientific-paragraphs-categorization huggingface dataset:
B(E1 )↑ values from a (γ, γ ′ ) experiment on 48 Ca  [17]. The singles α-scattering cross sections were converted into fractions of the ISD EWSR by using the coupledchannels program CHUCK  [36]  and the program code BEL  [37]  (with a global optical potential  [38]  and the Harakeh-Dieperink dipole form factor  [35] ). For each J π = 1 -state, the differential cross-section calculated with CHUCK was averaged over the opening angle of the BBS and compared to the experimentally determined singles α-scattering cross section. The resulting deformation parameter allows calculating the transition rate which is needed to determine the fraction of the sum rule exhausted by a transition. In addition to 48 Ca, we show the same plot for the N = Z nucleus 40 Ca  [39]. Figure  2 : Low-lying E1 strength in 40 Ca  [39, 17]  and 48 Ca (  [17, 18]  and present work), obtained in an (α, α ′ γ) experiment (upper panel) and a (γ, γ ′ ) experiment (lower panel).
Acknowledgements The authors thank  P. von Brentano  and  H. Lenske  as well as many participants of the Trento workshop 2012 on "The  Nuclear Dipole Polarizability and its Impact on Nuclear Structure and Astrophysics " for discussions. We further acknowledge the support of the accelerator staff at KVI and at HI γS during the beam times. This work was supported by the  DFG  ( ZI 510/4-2  and  SFB 634 ), by the  European Commission  within the  Sixth Framework Programme through I3-EURONS  (contract No. RII3-CT-2004-506065 ), by the  Alliance Program of the Helmholtz Association  ( HA216/EMMI ), by the  Helmholtz International Center for FAIR (HIC for FAIR) , by the  U. S. Department of Energy  Grant No. DE-FG02-97ER41033 , and by the  Rare Isotope Science Project of the Institute for Basic Science  funded by the  Ministry of Science, ICT and Future Planning  and the  National Research Foundation of Korea  ( 2013M7A1A1075766 ).
70(2) Å, N2H•••O8 iii = 2. 761(18) Å, N3H•••O2 = 2. 749( Solid-state structures of selenato adducts of tin(IV) are relatively uncommon. To this date, only 13 crystallographic reports have been registered in the Cambridge Structural Database (CSD). To the best of our knowledge, no tin(IV) complexes containing selenite or selenate oxyanion in monodentate coordination mode has yet been reported in the literature. Up to now, only related organotin derivatives or complexes in which selenite and selenate are didentate or tridentate oxyanions such as (SnPh 3 ) 2 SeO 3  (Diallo et al. , 2007) , (SnMe 3 ) 2 SeO 3. H 2 O (Diassé-  Sarr et al. , 1997) , Ph 4 PSeO 4 SnPh 3 •SnPh 3 Br  (Diop et al. , 2001) , (SnMe 3 ) 2 SeO 4. 2H 2 O  (Diop et al. , 2007) , [Me 3 Sn(O 2 SeC 6 H 4 Cl)] n  (Ma et al. , 2011) , and [{2,6-(Me 2 NCH 2 ) 2 C 6 H 3 }(Ph)SnSeO 3 ] 2  (Mairychová et al.
(1983)  reported only 3 data points at 25 °C (all at pH 7) for ferrihydrite. Rahnemaie et al. (2006)  studied the mechanism of sorption of Mg 2+ , Ca 2+ and Sr 2+ on goethite, but they did not consider Ra 2+ (or Ba 2+ ). Sverjensky (2006)  reviewed and modelled a large number of Group II ion datasets for Mg 2+ , Ca 2+ , Sr 2+ and Ba 2+ , but no data were available for Ra 2+. Bassot et al. (2000a,b)  studied radium uptake on goethite, but not ferrihydrite. Furthermore, coprecipitation and co-crystallisation of Fe phases (e. g. , the conversion of ferrihydrite to goethite) will occur in the environment, and could affect radium behaviour and mobility  (Thiry and Van Hees, 2008; Yee et al. , 2006) , although these influences are, as yet, poorly understood. Even though the crystalline forms of iron oxide are more stable than poorly ordered phases, these amorphous phases can persist in the environment and sorption processes can retard their transformation  (Axe et al.
, 1998). Previously, some authors have modelled Group II cation sorption to iron oxyhydroxides with simple Freundlich and Langmuir isotherms  (Nirdosh et al. , 1990; Mishra and Tiwary, 1999; Trivedi et al. , 2001). Rahnemaie et al. (2006)  found that calcium goethite sorption modelling was improved by the addition of sorbed hydrolysed calcium species (CaOH + ), and that the surface was indifferent to the presence of a hydroxide in the coordination sphere of the Ca. Bassot et al. (2000a,b)  included the sorption of Ca and Ra hydrolysed species in their modelling of sorption on goethite. Sverjensky (2006)  analysed multiple datasets for the sorption of Group II ions to oxide surfaces, including goethite, but not ferrihydrite, and suggested two general types of surface complex. The first based on a tetradentate site that can bind a Group II ion (M 2+ ) or the first hydrolysis product (MOH + ): ("SOH) 2 ("SO) 2 M; ("SOH) 2 ("SO) 2 M(OH) À which is more important for the larger cations (Sr 2+ and Ba 2+ , and by analogy Ra 2+ ).
226 Ra was obtained from AEA Technology Harwell as a solution (1 MBq/ml) in 2 M HNO 3 and activity concentrations of 10, 30, 50, 70 and 100 Bq/ml (1. 2-12 Â 10 À9 M; 0. 271-2. 71 ppb) were used in the experiments. Barium concentrations ranged between 0. 001 and 5 mM (0. 137-687 ppm); the Ba was added as spikes of 100 mM and 10 mM Ba(NO 3 ) 2 solutions. These concentrations for radium and barium were selected based on metal ion solubilities, environmental relevance and instrumental detection limits. All solutions were predicted to be under-saturated by thermodynamic speciation calculations performed by PHREEQC (2. 18. 5570) using the S. I. T. and LLNL databases. In all experiments, equilibrium was reached within 24 h contact time between solid and solution phases (supporting information, Figure  S3 ).
Again, sample concentrations were determined by comparison with certified standards. The counting time was variable (1 h -3 days), depending on the sample activity: a minimum of 1000 counts were collected for each sample to reduce counting error to <3%. The detection limit for this technique was typically 0. 4 Â 10 À3 Bq/ml (counting efficiency of $100%). To measure Ba 2+ concentrations, barium sample solutions (2 ml) were diluted 5-fold in 2% high purity nitric acid made from distilled HNO 3 in 18 MO deionised water, and analysed with a Perkin-Elmer Optima 5300 dual view ICP-AES. Sample concentrations were obtained by comparison with barium standard solutions (Alfa Aesar Specpure Multielement Plasma solution, 1000 ppm Ba) and error assessed by triplicate analyses which are included in the error bars for the barium data in the figures.
The capillary voltage was 3000 V; the sample cone and the extraction cone were set at 35 V and 1 V respectively. Data were acquired over the m/z 90-1000 range at a scan rate of one second per spectrum. The data recorded were processed with MassLynx (version 4. 1). PN irradiated 15 hours in n-heptane and 30 minutes in paraffin wax film at 366 nm were analyzed. For the n-heptane sample the solvent was evaporated at room temperature and the obtained powder was dissolved in ACN. For the paraffinic wax sample, PN and its photoproducts were extracted by dissolving the wax in n-heptane and by adding ACN in a 1:1 (v:v) ratio.
EPR spectroscopy EPR spectra were recorded on a Bruker EMX EPR spectrometer interfaced to a computer with WinEPR Acquisition system software. The spectrometer had the following general settings: center field 349. 583 mT, sweep field 10 mT, frequency 9. 81 GHz, power 20. 12 mW, sweep time 83. 9 s, time constant 5. 12 ms, modulation frequency 100 kHz, gain 3. 17×10 5 and modulation width 0. 05 mT. Each EPR spectrum was recorded at ambient temperature and 10 scans were accumulated. The signal acquisition was performed during sample irradiation from a 1000 W Xe-Hg arc lamp (Schoeffel Instruments). EPR spectra obtained from paraffin wax films containing PN were smoothed with a 9 point adjacent average. EPR analyses of PN dissolved in n-heptane at a concentration of 10 -3 M in air saturated solution and deoxygenated solution (argon purged for 15 min) were performed.
We adjusted our protocol based on a previous study for which we had to detect glycolipids (sialylated gangliosides and globosides)  [38]. Both matrices allowed ionization in each mode. However, we obtained better signal intensity and fragmentation in the positive ion mode with 3-AQ matrix and in the negative ion mode with DHB matrix. Thus, the protocol has consisted in preparing each urinary sample in triplicate with 3AQ and DHB matrices. We recorded and analyzed MS data in reflectron positive and negative ion modes, and achieved the MS/MS analyses on intensive peaks for identification. The MS/MS data do not provide absolute structure information for isomers such as N-acetylgalactosamine (GalNAc) or N-acetylglucosamine (GlcNAc), which is identified as N-acetylhexosamine (HexNAc). This is also the case for glucose, mannose and galactose, which are identified as hexoses.
Analysis of the training set We first analyzed urines from subjects not suffering from oligosaccharidosis (controls). In positive ion mode, we always observed three intensive peaks from pseudomolecular ions at m/z 429. 2, 628. 6 and 1148. 5 as shown on a representative MALDI-TOF MS spectrum (Figure  1A ). We performed a MALDI-TOF/TOF (MS/MS) analysis for each of these ions with the goal to identify these compounds. However, no chemical composition could be related (data not shown). In negative ion mode, we constantly found peaks in the low molecular mass region m/z 700 to 1100 including pseudomolecular ions at m/z 728. 9, 750. 9, 886. 8 and 1078. 8, but no oligosaccharides could be identified (Figure  1E ). Analysis of urine from three patients affected with fucosidosis revealed a major pseudomolecular ion at m/z 504.
Acknowledgment This work was supported by  Centre Hospitalier Universitaire de Nice ,  Université de Nice Sophia-Antipolis, INSERM , and  Conseil Général des Alpes-Maritimes  for the acquisition of the MALDI TOF/TOF mass spectrometer (Appel d'Offre Santé, 2007). This work is the subject of a patent filing number  EP 13 306 719. 9.
Sample preparation After TMR recovery, Niskin-1010X bottles were transported to and stored within a containerised clean laboratory. During GP13 we used a Teflon tap connected to an acid cleaned 0. 2 µm Pall Acropak filter to subsample seawater. During KEOPS2 we used a combination of 0. 2 µm Pall Acropak filter and 0. 2 µm Sartorius SARTOBRAN 300 filters. Acid cleaned sample bottles (see section 2. 2. 1) were copiously rinsed 3 times by seawater before final sampling. Seawater samples were acidified to pH 1. 8 using concentrated ultrapure hydrochloric acid (HCl, BASELINE grade provided by SEASTAR (certified impurities below 10 parts per trillion (ppt) for all the elements considered) as recommended by the GEOTRACES program  53. Finally, seawater sample bottles were double bagged and stored at ambient temperature in the dark until analysis.
Application of the method to open ocean seawater analysis The method was applied to ∼500 samples from 38 stations collected during the GP13 cruise and to ∼180 samples from 17 stations from the KEOPS 2 cruise. In addition, 140 standard addition points, 120 blanks, 70 in-house seawater aliquots, 60 reference seawater samples and 23 Mo oxide correction samples were analysed over 2 months requiring 16 and 8 days of ICP-MS analysis for GP13 and KEOPS 2, respectively. The entire datasets will be published and discussed   5a ) presented a typical scavenged-type vertical profile  29  with higher surface mixed layer values in the upper 96 m of 0. 92 ± 0. 02 nmol. L -1 (n=4) consistent with photo reduction maxima  9, 71  or atmospheric input  72, 73  followed by depletion at lower depths (>500 m, 0.
This research was supported by University of Tasmania Cross Theme (B0018994) and Rising Stars (B0019024) grants. Thanks to the Antarctic Climate and Ecosystems Cooperative Research Centres (ACE CRC) for funding through the Carbon program. The access to ICP-MS instrumentation was funded through ARC LIEF LE0989539. The GIS EUROPOLE MER, the Institut Nationale des sciences de l'Univers (INSU), the French Polar Institute (Institut Polaire Emile Victor, IPEV), the research program of INSU-CNRS LEFE-CYBER ( Les enveloppes fluides et l'environnement Cycles biogéochimiques, environnement et ressources) and the ANR KEOPS 2 (Agence Nationale de la Recherche, SIMI-6 program, ANR-2010-BLAN-614) also contributed. The PhD fellowship of FQ was co-funded by the University of Tasmania and the Université de Bretagne Occidentale.
5993 (8) MHz. This value can be compared with those for other aluminum containing species to gain some insights about the bonding properties of Al-C union. The quadrupole constant of AlCCCN lies between those for AlCCH (-42. 3917 (65) MHz)  21  and AlCN (-37. 2225 (29) MHz). 33 These numbers suggest that the bond Al-C in AlCCCN is not as covalent as AlCCH and presents some ionic character like in the AlCN system. This fact is reflected in the Al-C bond lengths, shown in Table  IV. The previous conclusion has been confirmed by using a topological analysis of the electronic density in the framework of the Bader's Quantum Theory of Atoms in Molecules (QTAIM). 38 This analysis was performed for each stationary point on the PES's using the Keith's AIMAll package  39  including standard thresholds.
ACKNOWLEDGMENTS This research has been supported by the  Ministerio de Ciencia e Innovación of Spain  (Grants  CTQ2010-19008 , Consolider-Ingenio 2010  CSD2009-00038 , and  CTQ2010-16864 ), by  European Research Council  under the European Union's  Seventh Framework Programme  (FP/2007-2013)/ERC-2013 -SyG  (Grant Agreement No. 610256  NANOCOSMOS) and by the  Junta de Castilla y León  (Grants  VA175U13  and  VA077U13 ). C. C. thanks the  Junta de Castilla y León  for a postdoctoral contract (Grant  CIP13/01 ). J. -C. G. thanks the  Centre National d'Etudes Spatiales (CNES)  and the  Program PCMI (INSU-CNRS)  for financial support. J. -C. G. and J. C. received the support of the contract  ANR-13-BS05-0008 IMOLABS. We thank  Marcelino Agúndez  for useful comments and suggestions.
B. Calculations Calculations were performed for the cis and trans isomers of 2-aminophenol with the TURBOMOLE program package, 33 making use of the resolution-of-the-identity (RI) approximation for the evaluation of the electron-repulsion integrals  34  in the MP2 and CC2 calculations in Orsay on the GMPCS cluster. The ground-state equilibrium geometries were determined using the MP2 method. Vertical excitation energies and oscillator strengths were calculated at the ground-state equilibrium geometry with the CC2 method,  35  using Dunning´s correlation-consistent split-valence double-zeta basis set with polarization functions on all atoms (aug-cc-pVDZ). 36 In addition to the ground-state geometry optimization and vertical excitation energy calculations, the geometry of the lowest excited state was also optimized at the RI-CC2 level with the aug-cc-pVDZ basis set.
Acknowledgments This works was supported by  ECOS-MinCyT cooperation program  ( A11E02 ) the  CLUPS (Université Paris-Sud 11) , the  ANR Research Grant  ( ANR2010BLANC040501 ),  FONCyT ,  CONICET and SeCyT-UNC. We acknowledge the use of the computing facility cluster GMPCS of the LUMAT federation ( FR LUMAT 2764 ). The authors also thank the reviewers for helpful suggestions.
However, they are not yet measured in such environments. If thiomolybdates formation is the first step of molybdenum scavenging, these species must be stable in such solution. Thiomolybdates equilibrium concentrations from the first molybdate sulfuration to monothiomolybdate (0 -1) until the formation of tetrathiomolybdate (reaction 3 -4) were calculated by use of MinQL+ (equilibrium calculation software,  [73]  from Mo and sulfide data measured by colorimetry constants from Erickson and Helz  [74]  corrected and rearranged according to Lake Pavin ionic strength were used for calculation. Contrary to the Black Sea  [74] , there is no total transformation to tetrathiomolybdate due to a lack of free sulfide. At the most, dissolved molybdenum in the monimolimnion is roughly half under the form of molybdate and half under the form of monothiomolybdate, the less reactive form of thiomolybdates.
Acknowledgements J. -C. Romagoux  was of great help to obtain "good shape" Aulacoseira italica and to maintain them in a "useful shape" for our experiment. University of Clermont-Ferrand helped with the field logistics. S. Lafortune was very helping for field work. M. Pèpe  has helped with the ICP-MS work. This work was partially funded by  ANR  with the  METANOX  project.
Peptide 5 was kept on the resin for further IRA conjugation. The degree of alkoxyamine functionalization and the dissociation rate constant (k d ) were assessed by Electron Spin Resonance (ESR), by monitoring the concentration of released SG1 nitroxide upon heating the macroalkoxyamine bound resin. The degree of functionalization was obtained by comparing the final concentration of released nitroxide to the theoretical amount of SG1 bound to the resin, and k d was determined from fitting of the profile of released SG1 vs. time by a first-order kinetic law. The degree of functionalization was found to be 92%, which is a nearly quantitative functionalization of the peptide-bound resin. Experiments were first performed in tertbutyl benzene as the solvent to compare the dissociation rate constant as well as the activation energy with the data of the literature (see ESI † section for details).
In a severe accident transient, corium composition and its properties determine its behaviour and its potential interactions both with the reactor vessel and in the later phases with the concrete basemat. This, in turn, requires a detailed knowledge of the phases present at temperature and how they are formed. Because it implies mainly the investigation of chemical systems at high temperature, these data are often difficult to obtain or are uncertain if it already exists. Therefore more data are required both to complete the thermodynamic databanks (such as NUCLEA) and to construct accurate equilibrium phase diagrams and to finally contribute to the improvement of the codes simulating these severe accident conditions. The MCCI work package (WP6) of the SARNET 2 Network of Excellence has been addressing these problems.
In this framework in large facilities such as VULCANO tests have been performed on the interactions and ablation of UO 2 -containing melts with concrete. They have been completed by large scale MCCI testing such EPICOR on vessel steel corrosion. In parallel in major EU-funded ISTC projects co-ordinated with national institutes, such as the CORPHAD and PRECOS, smaller, single effect tests have been carried out on the more difficult phase diagrams. These have produced data that can be directly used by databanks and for modelling improvement/validation. From these data significant advances in the melt chemistry and pool behaviour have been made. A selection of experiments from participating institutes are presented in this paper and give hindsight into the major processes and so give clear indications for the future work, especially in light of the Fukushima accident.
, 2008) , it indicates the progress made in this sub-Work Package (Improvement of thermodynamic data for MCCI) by the members of the Severe Accident NETwork of Excellence (SARNET) of the SARNET2 project which are UJV Rez, CEA Cadarache, IRSN Cadarache, AREVA-NP, Erlangen and ITU Karlsruhe. This paper will also include data from a recent ISTC (International Science and Technology Centre) project (http://www. istc. ru/) PRECOS (managed by Aleksandrov Institute of Technology (NITI), Sosnovy Bor) that was funded by the European Commission. Contacts between the SARNET institutes and ISTC project managers resulted in considerable synergy between the projects.
The NUCLEA database NUCLEA is a thermodynamic database for nuclear applications, with a self-consistent database with 18 elements and more than 300 assessed binary or ternary systems. Critical assessments have been made on a very large number of compounds and systems. NUCLEA is for in and ex-vessel applications containing 18 (Al-Si-Mg-Ca-U-Zr-O-Fe-Ni-Cr-Ag-In-B-C-Sr-Ru-La-Ba)+ 2 elements (H, Ar) and it can calculate with the associated GEMINI2 code, with a Gibbs Energy minimisation approach, the thermochemical equilibrium state of a system at any step of a severe accident. The Gibbs energy of all possible multi-component condensed or gaseous substances and solution phases are modelled and critically assessed by means of sophisticated optimisation procedures. It can compile condensed state phase diagrams (transitions, liquidus/solidus, enthalpies of mixing, heat capacities) equilibrium compositions and proportions.
This current set of results (although not complete) confirms that for many compositions (40-80 mol% FeO or 3. 9-59. 4 wt% FeO) there is a large melting (T liq À T sol ) range of 1200-800 K. The final freezing occurs $1600 K with a FeO-rich phase. The composition of the UO 2 -ZrO 2 rich phases suggest that the total solubility of UO 2 -ZrO 2 in the FeO phases is about 5-6 mol% (or approx. 12. 6-15 wt%). These data have been compared with modelled phase diagrams from NUCLEA (thermodynamic database for corium by Thermodata) for verification (see Section 3. 6. 1).
Firstly, the oxide mixtures were melted in air atmosphere (in U-Zr-O system the combination air/nitrogen atmosphere was used) while video recording of the melt was produced to monitor the melt behaviour and appearance of the second liquid. The power of the COMETA facility allows it to reach a maximum temperature of 3273 K. The experimental data (power, cooling water rates and temperatures) was collected on a PC. To obtain the ''quenched samples'', sampling of the melt was performed using a metallic rod where the melt solidifies/quenches in contact with cold metal rod. The final product of the melt -ingot was obtained by rapid cooling or slowly controlled cooling (zonal crystallisation) of the final melt pool. Thereafter the samples were cut from the ingot, embedded and polished for post-test analysis which was carried out in UACH Rêz (Institute of Inorganic Chemistry).
The samples were analysed using a scanning electron microscope with energy dispersive Xray analyses (SEM-EDX) and a PRO Diffractometer XCelerator (Xray diffraction). The data processing of the experimental results (composition, amount and temperature of the identified phases) was carried out at St. Petersburg University  (Petrov et al. , 2008)  and the phase diagram was constructed using calculation program DIATRIS 1. 2. The compositions of experiments URAN 21, 23, 24, and 25 relate to fully-oxidised in-vessel systems of UO 2 -ZrO 2 -Fe 2 O 3 /Fe 3 O 4 Fig. 3. Optical macroscopy of the cross-section of the 45% UO 2 -45% ZrO 2 -10 mol% FeO sample after 3 laser flash shots of the surface (left). The SEM micrograph (right) shows the molten zone (lower left-hand corner) and the unmelted material beneath.
Experiments at NITI, Sosnovy Bor: CORPHAD-PRECOS projects As part of the ISTC CORPHAD (CORium PHAse Diagrams) and of its subsequent ISTC PRECOS project (Phase RElations in COrium Systems) project, funded by the European Commission, NITI and ISC RAS of St. Petersburg in co-operation with certain European institutes undertook phase diagram investigations for in-and ex-vessel coria. Selected phase diagram studies were focussed on systems that still required improved data particularly for UO 2 -SiO 2  (Bechta et al. , 2006) , UO 2 -CaO and U-Zr-Fe-O. We will show in this paper some key results obtained on the UO 2 -CaO phase diagram. The UO 2 -CaO phase diagram investigations employed techniques of visual polythermal analysis of the melt, produced by an induction melting in a cold crucible [VPA IMCC (PRS)] and hightemperature annealing/quenching in the Galakhov microfurnace (GPRS).
The result is shown in Fig. 15 , and gives a melting temperature of above 3100 K and so confirms the theoretically predicted high melting point (and in agreement with the modelling assumption up to now retained in the NUCLEA database). The CaO melting temperature was found to equal 2900 ± 15 °C. The experimental data allowed a phase diagram of the UO 2 -CaO pseudobinary system to be constructed (see Section 3. 6. 2 modelling).