dataesr/scientific-paragraphs-categorization huggingface dataset:
Sequencer and Software While the present paper is only focused on a proof-of-concept of the use of digital concepts, the software was thought to already take into account the future implementation of almost all types of NMR/MRI sequences. This software was developed using the LabWindows/CVI  environment and DSP assembly language  [13]. Figure  4  illustrates its block diagram. The Graphical User Interface (GUI) allows user to define and edit all the configurations and parameters (frequencies, phases, filters…) of the hardware (DDS and SDR). It also enables user to draw and/or graphically edit a sequence (pulse envelop, gradient waveforms) and to define parameters such as repetition time (TR), echo time (TE) and the Field-of-View, etc. The use of this graphical sequence editor allows avoiding programming the gradient waveforms in text sequence editor.
Data from the GUI are stored in ASCII files. These files are then linked with the assembly and the architecture files of the DSP. The assembly compiler provides then an executable file which is loaded in the DSP RAM via the PCI bus. This assembly program or sequence program interprets all the data defined in the GUI and controls all the temporal events of the sequence and the data transfer and commands between the three boards (DSP, DDS and SDR). The use of the assembly language was adequate to optimize the memory use of the DSP and to facilitate the management of the temporal events within the sequence. In this way, the DSP ensures the role of a high performance pulse programmer (sequencer) which is able to execute each program instruction at every clock cycle with a high temporal resolution (25 ns for a clock of 40 MHz).
Acknowledgments The authors would like to thank  Anh Tran Thien ,  Gabriel Malgouyard ,  Helmi Selmi  and  Vincent Petitdemange , graduate students from the  High Engineering Schools of Grenoble-INP  for their very helpful contribution in the development of the DSP loader. We thank also  Claude Brun  from  Grenoble Electrical Engineering Lab  ( G2ELAB ) for his help in mechanical constructions.
Observations The data were calibrated and analysed with the GILDAS 3  software package developed at IRAM and the Observatoire de Grenoble. We obtained continuum maps from the line free channels and subtracted the continuum from the line emission directly in the (u,v)-domain. The resulting 1σ RMS and beam size for the naturally weighted continuum map are 4. 9 mJy beam -1 and 4. ′′ 87 × 2. ′′ 73, respectively (see Table  1 ). The maps presented in this paper are not corrected for the primary beam, but we did apply the correction to measure the reported fluxes.
Bandpass calibration was performed by observing the bright quasar 0316+413 (3C84) with a flux density of 14. 2 Jy (for July) and 17. 5 Jy (for September). The data reduction followed the VLA standard guidelines for calibration of high-frequency data, using the NRAO package AIPS. The NH 3 (1,1) and NH 3 (2,2) lines were observed simultaneously in the four IF correlator modes of the VLA (with two polarisations for each line), providing 63 channels with a spacing of 0. 62 km s -1 across a bandwidth of 3. 125 MHz, plus an additional continuum channel containing the central 75 per cent of the total bandwidth. The bandwidth was centred at the systemic velocity V LSR =11. 4 km s -1. Calibrated uv-data were loaded in the software MIRIAD  (Sault et al. 1995)  to perform the imaging. While the continuum emission was found to be negligible (we measured an upper limit of about 2 mJy at the frequency of the observations) we subtracted any possible related contribution from line-free channels using the task UVLIN.
We combined and imaged the data from the central part of the mosaic, covering the OMC-2 region, with the task MOSSDI. The rms noise in the naturally weighted maps is 5 mJy beam -1 per 0. 62 km s -1 channel. We applied a uv-taper function of 60 kλ (3 ′′ in the image plane) to improve the signalto-noise ratio. The resulting synthesised beam is 6. ′′ 2 × 5. ′′ 3, with PA=-5 •.
PdBI molecular line spectra and maps The 1. 8-GHz wide spectrum obtained at the peak coordinates of OMC-2 FIR 4 with the WIDEX correlator at PdBI is presented in Fig. 2 , where the detected species are labelled. Since we are also in possession of IRAM 30-m single-pointing data towards Fig. 3. Velocity-integrated PdBI contour maps obtained towards OMC-2 FIR 4, overlaid on the naturally weighted continuum map (grey scale). The bottom-left ellipse in each panel represents the beam size. Left: CH 3 OH(3,1,+0 -2,1,+0) (black) and C 34 S(3-2) (magenta). Centre: DCN(2-1) (black) and DCO + (2-1) (magenta). All the contours start at 3σ and increase by steps of 3σ. The 1σ RMS values are 0. 16, 0. 14, 0. 17, and 0. 08 Jy beam -1 km s -1 , respectively for the CH 3 OH, C 34 S(3-2), DCN(2-1), and DCO + (2-1) integrated maps.
Acknowledgements. A. L. S. and C. C. acknowledge funding from the  CNES  ( Centre National d' Études Spatiales ) and from the  Agence Nationale pour la Recherche (ANR) ,  France  (project  FORCOMS , contracts  ANR-08-BLAN-022 ). M. K. gratefully acknowledges funding from an  NWO  grant,  NOVA ,  Leids Kerkhoven-Bosscha Fonds  and the  COST Action on Astrochemistry. C. D. acknowledges funding from  Leids Kerkhoven-Bosscha Fonds. A. F. has been partially supported within the program CONSOLIDER INGENIO 2010, under grant  CSD2009-00038  " Molecular Astrophysics: The Herschel andALMA Era -ASTROMOL ".
We have estimated the diffusion barrier to be <240 K, which is reasonably overcome at 10 K, since the molecules are physisorbed ∼3 Å above the surface. The rate coefficients for the remaining two reactions, 4 and 5, have not been measured to our knowledge. In the gas phase, these reactions are presumably slow associations, and would more readily occur as protonation reactions. Comparison with similar reactions in the UMIST and KIDA databases show that reaction rate coefficients are vanishingly small at 10 K, and most lead to two products, one of which is H 2 (i. e. , abstraction dominates over addition). Given that rate coefficients for these reactions are ∼10 -11 cm 3 s -1 , and we expect H-addition to be a minor channel, we adopt gas-phase rate coefficients of 1×10 -14 cm 3 s -1 for reactions 4 and 5.
3. 3. Modelling a low-mass (1 M ⊙ ) core Since glycolaldehyde has recently been detected in the low-mass binary protostellar system, IRAS16293-2422  (Jørgensen et al. 2012) , towards both protostars, we have modelled a low-mass core with a nominal mass of 1 M ⊙. We use the time-dependent temperature profile of  Awad et al. (2010) : T = 10 + (0. 1927 × t 0. 5339 ) K, (6) (for core age, t) which fits the empirical data of  Schöier et al. (2002)  well. Jørgensen et al. (2012)  estimate that the fractional abundance of glycolaldehyde towards IRAS16293-2422 is 6×10 -9 , which adds a constraint to our modelling. Results of selected models are shown in Table  5. We see a similar result to that in the high-mass case, that with a reduction of the energy barrier in the grain-surface hydrogenation of HOCCOH (via the tunnelling of an H atom, for example), sufficient glycolaldehyde can be formed to match observational estimates for IRAS16293-2422.
Characterization The resulting metal-inorganic nanohybrids were characterized by Fourier transform infrared spectroscopy (FTIR) spectrometry, X-ray diffraction, and scanning electron microscopy. After interactions of about 20 to 30 min, solid samples were separated by filtration, carefully rinsed with deionised water, and dried at ambient temperature for at least 24 h. They were weighted and then characterized. FTIR data were recorded on a Bruker IFS 28 spectrometer (Bruker optics, Wissembourg, France). Powder samples were pressed to pellets with KBr and analyzed by direct transmission mode. XRD measurements were carried out using a Bruker D8 diffractometer with CuK α radiation (1. 5406 Å). Scanning electron microscope (SEM) examinations were performed by a LEO 1530 (Carl Zeiss AG, Oberkochen, Germany) microscope using in-lens and backscattered electron modes.
8 The first part of the paper deals with the determination of the crystal structure from suitable single crystals. Although two polymorphs have been identified for this substance, only one has been, to date, characterized by its crystal structure. The second one has only been partially identified from commercial batches. However, it has not been isolated for better physico-chemical characterizations. Moreover, there is a lack of data in the literature regarding BC thermal stability, including the determination of its properties upon melting. The difficulty lies in the fact that the compound degrades during this step. Therefore, we give an estimation of the melting temperature and also propose a kinetic and molecular model for the description of the melting-degradation process of BC. Finally, the hygroscopic behavior of the substance will be characterized by means of Dynamic Vapor Sorption (DVS) analyses.
Solid state analysis The crystallographic data of bethanechol chloride were collected at 123 K with a R-Axis Rapid Rigaku MSC diffractometer using monochromatic Cu-Ka radiation (l = 1. 54178 Å) and a curved image plate detector. A small plate crystal of 0. 08 6 0. 08 6 0. 03 mm 3 was used to collect the data. The full sphere data collection was performed using Q scans and v scans. The unit cell determination and data reduction were performed using the CrystalClear program suite 9,10 on the full set of data. The crystal structure was solved by direct methods and successive Fourier difference syntheses and refined on F 2 by weighted anisotropic full-matrix least squares methods using the SHELX97 programs suite. 11, 12 Each piece of software was used within WINGX. 13, 14 No absorption correction was needed owing to the low absorption coefficient of this compound.
All the non-H atoms were refined with anisotropic temperature parameters. Except for the H of the amine moiety, the positions of the H atoms were deduced from coordinates of the non-H atoms, confirmed by Fourier synthesis and treated according to the riding model during refinement with isotropic displacement parameters corresponding to the atom they are linked to. These H atoms were included for structure factor calculations but not refined. The program OLEX2  15  was used for the analysis and drawing figures. The crystallographic data have been deposited in the Cambridge Crystallographic Data Centre (CCDC deposition number 818326). The high-resolution X-ray powder pattern was recorded by means of a horizontally mounted INEL cylindrical positionsensitive detector CPS120 (Artenay, France). The detector, used in Debye-Scherrer geometry (transmission mode), consists of 4096 channels and enables simultaneous recording of the diffraction profile over a 2h-range between 2 and 115u (angular step of 0.
029u in 2h). Monochromatic Cu-Ka 1 radiation was selected by means of an asymmetric focusing incident-beam curved quartz monochromator. The generator power was set to 1. 0 kW (40 kV and 25 mA). External calibration was performed by means of cubic spline fittings using Na 2 Ca 2 Al 2 F 14 mixed with silver behenate. The sample was placed into 0. 5 mm diameter Lindemann capillaries. During the data collection, the capillary was rotating perpendicularly to the X-ray beam direction to minimize possible effects of preferred orientations. The high-resolution XRPD patterns were indexed using the peak-picking-option of the software package of Materials Studio Modeling 5. 5 potential solutions (http://accelrys. com/ products/materials-studio) for the unit cell parameters and space group were found using the X-cell algorithm.
Nitrogen was used as a purge gas in both techniques. Thermogravimetric Analysis -Differential Scanning Calorimetry -Mass Spectrometry (TGA-DSC-MS) measurements were carried out using a NETZSCH STA 449C Jupiter apparatus (Selb, Germany) equipped with a low temperature furnace. The purge gas was helium (flow rate: 40 mL min  1  ) and the reference material was an empty and non-covered aluminum pan. The samples were weighed in open aluminum pans and then placed in the analyzer. PROTEUS software was used for data processing (v. 4. 7. 0). The chemical nature of the escaping gas was identified by using a Netzsch QMS 403 C mass spectrometer coupled with the TGA-DSC apparatus. The test for static hygroscopicity was performed according to the European Pharmacopoeia,  19  starting from 500 mg of powder.
Results and discussion 3. 1. Solid state properties 3. 1. 1. Crystal structure. The BC crystal structure has been determined from data collected on a single crystal at 123 K. The space group was found to be P2 1 /n (Z = 4). The crystal and structure refinement data are gathered in Table  3. This crystal structure is in agreement with that previously determined by Le Bail from refinement on XRPD patterns at 298 K. 8  The asymmetric unit of this structure is presented in Fig. 1. The ammonium part of the molecule presents a very regular tetrahedral geometry, with dihedral angles from 107. 3(3) to 112. 2(3)u leading to a mean value of 109. 5u. The corresponding N8-C distances range from 1. 497(4) Å to 1. 516 Å, as expected for single N-C bonds with an sp 3 hybridization for the central nitrogen atom.
The latter is slightly higher than those observed in the CSD database for similar compounds with a carbamoyl moiety, where the C-N distance is mainly found at around 1. 33 Å. The BC molecular conformation is achieved through two intramolecular H-bond-like interactions between the oxygen atom of the carbonyl group and the H atoms from two methyl groups of the ammonium part of the molecule, i. e. H10B and H11C (Fig. 1  and Table  1 ). This conformation is stabilized by a third intramolecular H-bond-like interaction between H5 and O1, leading to a chelate effect that directs H5 through O1. This interaction cannot be defined as pure H-bonding as the C5-H5 … O1 angle is far from 180u (105. 9(2)u). Nevertheless, the distance between C5 and O1 (2. 698(4) Å) is short enough to consider that this interaction stabilizes the chelate conformation.
The crystalline network cohesion is essentially ensured by two types of interactions. H-bond intermolecular interactions between the amino group and the chloride anion in the (110) direction and the carbonyl and the CH 2 groups in the (001) direction (Table  2 ), and electrostatic interactions between each methyl of the ammonium group and the chloride anion (Fig. 2 ). The lattice parameters and some selected geometrical data obtained from the single crystal X-ray measurements are gathered in Table  3  and compared with the data obtained from the X-ray powder diffraction (XRPD). The available raw material was analyzed by XRPD. A refinement was performed using a high resolution pattern recorded at 298 K (Table  3 ). The final Rietveld refinement from our results, including Pawley-refined parameters, converged to a final R WP = 4.
The crystal structure was then determined and identified as the impurity E8, which crystal-  lizes in a monoclinic system, as previously reported. 32 This result confirms the occurrence of the described decomposition pathway at high temperatures. From the liquefaction point, the number of detected degradants increases. The detection of compounds of higher m/z signals suggests that polymerization occurs. Among them, compounds, L1 to L3 exhibit m/z signals of 229, 243 and 257, respectively. Isobaric compounds at m/z 243 and 257 were detected, suggesting positional isomers. However, analysis by tandem mass spectrometry was poorly informative because only one fragment at m/z 184 or 198 was detected for each compound. These data suggest that they are related structures, which may differ from their degree of methylation, as shown by the 14 u difference between the different molecular ions.
Stability towards relative humidity BC is described as a hygroscopic material. 25 This was confirmed by the hygroscopicity test proposed by the European Pharmacopoeia. 19 This test reveals a weight increase of y30% w/w under 80% RH at 25 uC after 24 hours. In these conditions, the mass increase allows us to classify BC as a ''very hygroscopic'' material. To investigate the BC hygroscopic behavior more precisely, Dynamic Vapor Sorption (DVS) experiments were performed at 25. 2 uC. The sorption curve (Fig. 13 ) associated with images of the sample during the DVS analysis (Fig. 14 ) shows that BC presents a deliquescent character if RH is higher than 56%. So far, any BC hydrated phase has been isolated. Moreover, the data presented in Fig. 13  were exploited to determine with precision the solubility point of BC in water.
NOTE ON SPECTRAL QUANTIFICATION Analysis of 13 C spectra has long been performed by simple peak integration, which is possible due to the limited spectral overlap on direct 13 C spectra. More recently, spectral quantification based on prior knowledge has been introduced, using for example the LCModel software  (Provencher, 1993). In this approach, individual spectra of labeled molecules (obtained by experimental measurement or numerical simulation) are linearly combined to fit experimental data. This allows accurate quantification despite partial overlap, which becomes particularly interesting to discriminate different isotopomers around a given resonance, being possible to perform it even in vivo, where lines are broader  (Henry et al. , 2003a). Although still uncommon in direct 13 C spectroscopy, prior knowledge spectral fitting is now routinely implemented in indirect 13 C spectroscopy, due to unavoidable overlap on 1 H spectra.
ACKNOWLEDGMENTS Tiago B. Rodrigues  was in receipt of an  Intra-European Marie Curie  ( FP7-PEOPLE-2009-IEF ,  Imaging Lymphoma ) and a  Long-Term EMBO  ( EMBO-ALT-1145-2009 ) fellowships. Anne-Karine Bouzier-Sore is supported by a public grant from the  French "Agence Nationale de la Recherche " within the context of the Investments for the  Future Program , referenced  ANR-10-LABX-57  and named TRAIL. The authors would like to thank  Dr. Mikko I. Kettunen  and  Dr. Alan J. Wright  for the critical reading of the manuscript.
Experimental Crystal data (i) x À 1 2 ; Ày À 1; z; (ii) Àx þ 1 2 ; y À 1; z þ 1 2 ; (iii) x À 1 2 ; Ày þ 1; z; (iv) Àx þ 1 2 ; y þ 1; z À 1 2. Data collection: CrysAlis PRO  (Agilent, 2012) ; cell refinement: CrysAlis PRO; data reduction: CrysAlis PRO; program(s) used to solve structure: SHELXS97  (Sheldrick, 2008) ; program(s) used to refine structure: SHELXL97  (Sheldrick, 2008) ; molecular graphics: DIAMOND  (Brandenburg, 2006) ; software used to prepare material for publication: WinGX  (Farrugia, 2012)  and publCIF  (Westrip, 2010). Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: KJ2228).
Computing details Data collection: CrysAlis PRO CCD  (Agilent, 2012) ; cell refinement: CrysAlis PRO CCD  (Agilent, 2012) ; data reduction: CrysAlis PRO RED  (Agilent, 2012) ; program(s) used to solve structure: SHELXS97  (Sheldrick, 2008 ); program(s) used to refine structure: SHELXL97  (Sheldrick, 2008) ; molecular graphics: DIAMOND  (Brandenburg, 2006) ; software used to prepare material for publication: WinGX  (Farrugia, 2012)  and publCIF  (Westrip, 2010). where P = (F o 2 + 2F c 2 )/3 (Δ/σ) max = 0. 002 Δρ max = 0. 48 e Å -3 Δρ min = -0. 29 e Å -3 Special details Geometry. All s. u. 's (except the s. u. in the dihedral angle between two l. s. planes) are estimated using the full covariance matrix. The cell s. u. 's are taken into account individually in the estimation of s. u. 's in distances, angles and torsion angles; correlations between s.
25 eV) of the transition at 532. 5 eV, which is not observed. We estimated that neutral glycine should become distinguishable in the NEXAFS data at concentrations above 20-30%, which sets the upper limit of neutral glycine content of films deposited at 30 K in this 20-30% range. The NEXAFS spectra at the oxygen (530 eV) and nitrogen (400 eV) K-edges are recorded in partial electron yield (PEY) using a channeltron with an entrance-polarized grid suppressing the low-energy electrons. In these conditions we estimate that NEXAFS recordings probe about 40 Å of the topmost layers, which are a part of the total irradiated zone that extends several orders deeper (about 5000 Å). Although damage with the X-ray exposure could induce a loss of the mass sample (i. e. photodesorption), our PEY measurements guarantee we are always observing the topmost layers of the sample, regardless its composition or irradiation dose.
It is 2. 79 × 10 15 and 5. 17 × 10 15 photons s -1 cm -2 at 530 and 406 eV, respectively. Each NEXAFS spectrum corresponds to 23 min of exposure, which is the duration of the data acquisition at the O and N K-edges. We convert the exposure to an equivalent time of solar irradiation taking the solar irradiance at one astronomical unit (AU) of 3×10 13 photons s -1 cm -2  (Ehrenfreund et al. 2001). To correct for the photon energy, the flux is weighted with the ratio of the X-ray energy to that of the Ly α radiation (10. 2 eV). In this approximation, each NEXAFS spectrum is then equivalent to an exposure to 2. 57 and 3. 66 months of solar irradiation at the O and N K-edges, respectively. Alternatively, these exposures could be converted into absorbed energy dose, but it is difficult here because the irradiations are not monochromatic (or more precisely, they are monochromatic, but the energy is swept with time), and because the absorbed doses strongly vary below and above the O and N absorption K-edges.
For a comprehensive presentation of DFT and post Hartree-Fock methods and their applicability, the reader may profitably refer to  Koch & Holthausen (2001)  and  Szabo & Ostlund (1989). The structures of all species were fully optimized and verified to be true minima by vibrational analysis. All the reported relative energies take zero point energy corrections into account. The 6-311++G** basis set was employed in all calculations, which were practically performed using the Gaussian03 program  (Frisch et al. 2004   In the ice, as in any polar medium, glycine should appear under a zwitterionic form. It was verified experimentally in the present study for the pure condensate, as well as for the glycine/water ice mixture. Theoretically, it has been shown that as few as two H 2 O molecules, when properly positioned around glycine, are sufficient to induce the proton transfer from the carboxylic group to the amino group leading to the NH + 3 CH 2 COO -zwitterion  (Kassab et al.
It is thus clear that ionization stems from the coherent superposition of two effects: the static Ar + /Cl orbital mismatch, through the | ϕ (Cl) n li |ϕ (Ar + ) nili | 2 terms, and the recoil of the Cl daughter nucleus, through the K 2dependent terms in  (3). For the calculation of the recoil-induced ionization terms involved in (3), we have used the mean recoil energy obtained in our experiment, ĒR = 376 eV, to define the numerical value of K (0. 02074 a. u. ). As Ar + and Cl are open-shell valence systems, the wavefunctions ϕ (Ar + ,Cl) nl have been computed by means of Restricted Open-shell Hartree-Fock (ROHF) calculations using the GAMESS-US quantum-chemistry package  [27]. These wavefunctions can alternatively be obtained in terms of Unrestricted Hartree-Fock (UHF) computations  [28] , and we found that the ROHF and UHF p i probabilities differ by less than 1% for all the 1s,.