dataesr/scientific-paragraphs-categorization huggingface dataset:
(2017) , although not specifically for RY Lup. Other similar cases of underluminous, highly inclined disk systems in Lupus, whose ages are drastically higher than the age of the Lupus association, include  MY Lupi, Sz 112, and Par-Lup 3-4 (Alcalá et al. 2017). For M50, the evolutionary models mentioned above also predict masses that are in agreement with observations. The estimates range from 1. 47 ± 0. 22 M to 1. 3 ± 0. 1 M  (Alcalá et al. 2017; Yen et al. 2018, respectively) , the latter being a "dynamical mass" estimated from the observed rotation of the gas disk. For the model with an inclination of 70 • (M70), the derived luminosity is higher (4. 65 L ) and corresponds to a mass larger than 2 M using the Siess tracks, which is well above the observed estimates. At this stage, we need to recall that our favored model for the system (M50) does not include a detailed modeling of the scattered light image, and in particular the solution for the disk scale height is driven by the SED, and it is therefore possible (if not probable) that the stellar luminosity we derived, although improved with respect to previous estimates, still requires refinement based on a much more thorough analysis of all the data available.
Given the intrinsic large variability of the star, such refinement is well beyond the scope of this paper. Within the range of parameters explored in Table  3 , we could not find another disk model that was able to reproduce both the SED and the visibilities properly. Indeed, many parameters are well constrained either by the SED (e. g. , the stellar luminosity and the extinction, the disk dust mass, and flaring) and/or by the interferometric data (the inner radius). It is worth comparing the inclination of the dusty disk we derive to match the SED and interferometric data with the largescale disk images provided by SPHERE and ALMA. Our models with inclinations larger than 50 • produce too much extinction in the SED. More extinction would force the stellar luminosity to higher values than 2.
Acknowledgements. GRAVITY was developed via a collaboration of the  Max Planck Institute for Extraterrestrial Physics, LESIA of Paris Observatory  and  IPAG of Université Grenoble Alpes/CNRS , the  Max Planck Institute for Astronomy , the  University of Cologne , the  Centro Multidisciplinar de Astrofisica Lisbon and Porto , and the  European Southern Observatory. The authors warmly thank  C. Manara  for providing the X-shooter spectrum. Y. -I. B. acknowledges support by  Science Foundation Ireland  under under Grant No. 18/SIRG/5597. K. P. acknowledges funding from  LABEX OSUG@2020  (Investissements d'avenir  ANR10LABX56 ). F. M. acknowledges funding from  ANR of France  under contract number  ANR-16-CE31-0013. TH acknowledges support from the  European Research Council  under the  Horizon 2020 Framework Program  via the  ERC Advanced Grant "Origins " (grant number  832428 ).
A. A. , M. F. and P. G. were supported by  Fundação para a Ciência e a Tecnologia , with grants reference  UIDB/00099/2020  and  SFRH/BSAB/142940/2018. This work was supported by the  "Programme National de Physique Stellaire" (PNPS)  of  CNRS/INSU  co-funded by  CEA  and  CNES. This research has made use of the  NASA Astrophysics Data System  and of the  Jean-Marie Mariotti Center Aspro service 2.
Acknowledgements The authors wish to thank  Ms Roxanne Berthin  and  Ms Anna Kriukova  for their theoretical contribution to the conformational explorations. Support from the  French National Research Agency  ( ANR ; grant  ANR-17-CE29-0008  " TUNIFOLD-S ") and from the " Investissements d'Avenir" Funding program  ( LabEx PALM ; grant  ANR-10-LABX-0039-PALM; DIRCOS ) are acknowledged. This work was granted access to the  HPC  facility of [TGCC/CINES/IDRIS] under the grant  2019-A0050807540  awarded by  GENCI  ( Grand Equipement National de Calcul Intensif ) and to the  CCRT High Performance Computing (HPC) facility at CEA  under the grant  CCRT2019-p606bren.
X-ray diffraction Reflection intensities for 1a-1u were measured on Xcalibur diffractometer (Eos detector) equipped with a graphite monochromator and MoKa radiation (k = 0. 71073 A ˚). Data reduction and analysis were carried out with the CrysAlisPro software  (CrysAlisPro, version 171. 38. 46, 2015). In all singlecrystal experiments, except for 1o, the temperature of the crystals was controlled with an Oxford Instruments Cryosystem cold nitrogen-gas blower. The crystals of 1j, 1L and 1s were found to be excessively non-merohedrally twinned. The reflec-tions of the two twin components were separated using the CrysAlisPro. In 1j component 2 rotated about 6. 26°around [0. 54 0. 31 À0. 78] direct lattice direction, in 1L it is rotated by about 2. 85°around [0. 85 0. 04 0. 53] the direct lattice direction and in 1s it is rotated by about 1.
X-ray crystal structures Single-crystal X-ray analysis was carried out on a series of aaminophosphonates 1a to 1u but not for 1i, 1n, 1p and 1t. To the best of our knowledge, these crystal structures have not been reported thus far. Single crystals of 1a through 1u were obtained by slow evaporation from toluene solutions. Only 1d crystallizes with toluene in ratio 2:1 (1d:tol). Details of the X-ray diffraction data collections are given in Tables S1-S3 in the ESI. Scheme 1 Reduction of the carboxylic group of fluorinated phenylacetic acids to alcohols 4 and oxidation by Dess-Martin periodinane to corresponding aldehydes 3. All the molecules in the series 1a through 1u are chiral, however, they are not enantiomerically pure. During the synthesis procedure the racemic mixtures were obtained.
The weakest in the 1u spectrum was the signal resulted from correlation between NH proton and this proton of the methylene group to which chemical shift at d = 3. 20 ppm was assigned. Analysis of data obtained from 2D experiments performed for compounds 1f, 1o and 1u revealed that the resulted COSY and NOESY spectra differ in the type and intensity of the correlation signals. Based on these data it can be concluded that in solution, like in solid state, the compounds investigated adopt different conformations. It is seems, however, that the conformations observed in solution are different from these adopted in the solid state and that the latter ones result from crystal packing.
There are several other examples of structurally characterized related dithioethers bearing hydroxy substituents that give rise to the formation of supramolecular networks. Selected examples found in the Cambridge Structural Database (CSD, version 5. 40, update August 2019; Groom et al. , 2016) include 2-(2-hydroxyphenyl)-1,3-dithiane (WADROJ; Usman et al. , 2003), 2-(3-hydroxyphenyl)-1,3-dithiane (KALJUD; Gan-guly et al. , 2005), 4,6-bis(1,3-dithian-2-yl)benzene-1,3-diol (DITFIX; Datta et al. , 2013), 4-(1,3-dithian-2-yl)benzene-1,3diol (DITFOD; Datta et al. , 2013), 2-phenyl-1,3-dithiepane-5,6-diol (FIBTOC; Liu et al. , 2018) and 2,2 0 -{[(4-methoxyphenyl)methylene]disulfanediyl}diethanol (YISVUT; Laskar et al. , 2013). It is noteable that in most of these examples, the intermolecular contacts are noticeably stronger than those of 1.
40, oil immersion, Zeiss Plan-APOCHROMAT). The laser power was controlled by an acousto-optic modulator which was computer-piloted via LITHOS software as well as the displacement of the sample and the scanning speed. The sample consists of a drop of photoresist deposited on a borosilicate coverslip (170 µm ± 5 µm thick). After the manufacturing process, the structures were obtained by washing away the unreacted monomer with two successive 10-minute acetone baths. Microstructure characterization: samples were metallized with 5 nm platinum via vacuum deposition with Leica EM ACE600 sputter coater to prevent charge accumulation and enhance the contrast during the following Scanning Electron Microscopy (SEM) observations. The line widths were measured using a top view and the line heights using a grazing view (90°) with a Zeiss Supra 55VP SEM.
A home-made python program was used to automatically determine the edges of the lines and give an average value of a line width over a length of several micrometers of the middle of each line. More details are provided in supporting information. The error bars correspond to the 95% confidence interval given by the student's t-distribution. Thus, it provides information on the error resulting from the measurement of the line widths and heights by SEM. The values were considered without subtracting the thickness of the platinum layer (expected at twice 5 nm i. e. 10 nm).
Both target materials can be recovered in moderate yields after purification of the crude product on silica gel. Detailed synthetic protocols and characterizations are featured in the experimental section. Spectroscopy. Main spectroscopic data for both studied molecules are gathered in Erreur ! Source du renvoi introuvable. , along with those of the studied benchmark PIs, when available. Both molecules are characterized by a broad and structureless absorption band (see Figure  2 ) that peaks at the limit between near UV and visible (390 nm) and extends into the violet and blue range of the visible spectra. The shape of the spectrum in dichloromethane solvent, along with the characteristic large oscillator strength, is typical of an intramolecular charge transfer (ICT) band, characteristic of two-photon absorbing chromophores.
89  This was further confirmed by a Stern-Volmer experiment  90  where evolution of the luminescence intensity of V-Shape and Oct was monitored upon incremental addition of increasing monomer (DPPHA) concentration (see Figure  S8 ). As no evolution was seen even at high monomer concentration, it can be concluded that no electron or energy transfer takes place between the singlet excited state of V-Shape or Oct and the monomer. In summary, these data clearly outline the possibility of an exergonic photoinduced disproportionation for V-Shape and Oct. These data, in line with EPR results, strongly suggest that this electron transfer constitutes the initial step leading to radical formation and polymerization initiation in the microfabrication process. Photolysis experiments. Spectroscopic study of the photolysis of PIs was then undertaken in order to gain more insight into the kinetics of the radical generation process, and to test how the latter is influenced by the presence of monomers.
15  However, it does not provide reliable measurement of the line heights. Thus for comparison, suspended lines were also printed to check for compliance with the results obtained with attached lines, and enable estimation of the aforementioned parameter. 13 µm lines were hanged between 5 µm-separated blocks at 1. 5 µm from the surface (see Figure  8a  and b ) to ensure good mechanical stability. The general protocol used for systematic measurement of line width and height are reported in the experimental section and detailed in ESI (see Figure  S12 ). Basically, a Python script was designed to provide statistical treatment on a large number of measurements. Generally speaking, no significant difference was found between suspended and surface grafted lines for what concerns linewidth, while the line height and aspect ratio could be measured on suspended lines exclusively, with a value of ca.
Python script A home-made Python script was designed to automatically determine an average value of line widths and heights over a length of several micrometers of the middle of each line. The script proceeds as follows: first, each SEM picture file, such as the one shown in Figure  S22a , is converted to a strictly black and white picture by an automatic thresholding operation so that the line on the source image is entirely white and the surrounding becomes black (Figure  S22b ). The thresholding method used here is Otsu's binarisation. Then, a contour detection function included in the OpenCV library is applied to this modified image to acquire the coordinates of the white pixels (Figure  S22c ). For control, we can superimpose the shape that has been detected with the original image to ensure that the contour of the line is correct (Figure  S22d ).
Finally, those white pixels can be counted for each row of pixels on the image which allows us to estimate the width of the line along its whole length. The scale bar of each picture is detected and used to convert the number of pixels into a distance measurement. A vertical line anchored to the glass coverslip is shown on Figure  S22 , but the script is also able to process horizontal lines and suspended lines so that the line height can be evaluated as well. The error bars correspond to the 95% confidence interval given by the student's t-distribution. Thus, it provides information on the error error resulting from the measurement of the line widths and heights by SEM. The values were considered without subtracting the thickness of the platinum layer (expected at 10 nm).
Channel count maps and line counts We constructed maps of channel counts in order to search in a systematic way for hot-corino-like emission in each source of the sample. In the continuum-subtracted spectrum of each position in the field of view of a source, we counted the channels that have a flux density higher than six times the rms noise level. The noise level was derived as the median of the dispersions of the intensity distributions of all channel maps. This value was obtained with the task "go noise" of the GREG software 3. Because the S3 data cubes have a worse angular resolution, the counting was performed on the S2 and S1 data cubes only. In order to avoid counting contributions from transitions of diatomic or triatomic molecules that may be dominated by emission produced by outflows and/or molecular jets, we excluded the following frequency ranges when counting the channels: 230.
The chemical richness of protostars probed at small scale with PdBI thus seems to be related to the chemical composition probed at large scale with the single-dish telescope. However, L1157 has several COMs detected on small scale with CALYPSO, so its WCCC nature at large scale does not prevent the existence of a hot corino at small scale. This is similar to the candidate WCCC source L483 which also harbors a hot corino  (Oya et al. 2017). No COMs are detected at small scale toward L1527 with CALYPSO, but methanol was detected with ALMA  (Sakai et al. 2014b). Given that we classified L1157 in the same COM chemical group as SerpS-MM18a, L1448-C, and L1448-2A (group 3), it would be interesting to check if the latter three sources also present a WCCC nature at large scale. Bergner et al. (2017)  presented results of chemical simulations computed with the three-phase chemical kinetics code MAG-ICKAL  (Garrod 2013).
Acknowledgements. We thank  Rob Garrod  for sending us the abundance profiles of the models of Bergner et al. (2017) in electronic format. We are grateful to  Bilal Ladjelate  for sending us his estimates of the internal luminosities prior to publication and  Benoît Tabone  for discussions about the relation between disks and COMs. We thank  Sandrine Bottinelli ,  Benoît Commerçon ,  Cornelis Dullemond ,  Patrick Hennebelle ,  Ralf Klessen , and  Ralf Launhardt  for their participation to the preparation of the  CALYPSO  project. Ph. A. and A. M. thank the  European Research Council  for funding under the European Union's  Horizon 2020 research and innovation programme  (ORISTARS grant agreement No. 291294  and  MagneticYSOS  grant agreement No. 679937 ). S. M. acknowledges support from the  French Agence Nationale de la Recherche (ANR) , under reference  ANR-12-JS05-0005.
We have thus begun a series of measurements with the aim of providing high-quality line lists for several D and 13 C substituted isotopologues of propane with the eventual goals of having these analyses incorporated into the international spectral databases of GEISA  [40]  and HITRAN  [41]. In this initial study the symmetrical 2-13 C-propane is chosen as this is likely to be the most straightforward to analyze, given the symmetry is the same as the main isotopologue (implying no hybrid bands) and there is only one possible isomer. The Titan work on the main isotopologue of propane has mainly concentrated  [4]  on the ν26 band of the at 748. 5 cm -1 , as this is spectroscopically the most tractable. However, even for this band the analysis is not entirely straightforward. The first high-resolution study using the KPNO data  [2]  indicated the band was perturbed for Ka' > 14 because of a resonance with an overtone of the ν9 skeletal bending.
This implies significant intensity for hot bands involving these modes, given that the 2ν9-ν9 hot band has been analyzed as mentioned above. Fortunately from the analysis point of view the ground state, ν9, 2ν9 and ν26 do not show any torsional splittings, though other states do, significantly complicating their analysis  [8, 9]. For this initial study we therefore concentrate on the v26 and v9 regions for 2-13 C-propane, making use the high-resolution (0. 00096 cm -1 ) Fourier transform spectra available from the far IR beam line of the Canadian Light Source  [43]. We present a simultaneous analysis using the PGOPHER program  [44]  of the ν9, ν26 and 2ν9-ν9 bands, sufficient to reproduce all the assigned bands to an accuracy of better than 0. 0002 cm -1. As part of this ground state constants are also determined by a combination difference fit, given the lack of available information on centrifugal distortion.
CLS Far-IR Synchrotron Spectra All the spectra discussed in this paper were recorded with a Bruker 125HR FTS at the Canadian Light Source Synchrotron Far-IR beamline during Cycle 22 (Aug-Sep, 2015). The data analyzed here were all recorded at a resolution of 0. 00096 cm -1. At that time the instrument was using a liquid Helium cooled Cu:Ge detector. The samples were contained in a 2 m White type cell set for an optical path length of 72 m. The White cell could be cooled by a recycling refrigerated liquid coolant system. The ν26 spectra were recorded at room temperature (296 ± 1K) with a pressure of 0. 065 Torr in the White cell, using a KBr beam splitter and an entrance aperture of 1. 15 mm. The analyzed spectrum was computed by averaging 368 scans. The calibration of the spectra were checked using residual lines from the ν2 band of CO2 in the spectrometer against the HITRAN  [41]  database.
Results and Analysis A survey scan of the bands around ν26 is shown in Figure  1. It was not possible to completely eliminate 2-13 C-propene from the sample, and several bands from this species were visible in our spectra, specifically ν20 (A"), ν19 (A") and ν18 (A"). The figure also includes a spectrum of moderate resolution of normal propane for comparison, demonstrating some obvious isotopic shifts caused by the 13 C substitution. The band origins can offer valuable information for force field calculation refinements and so we include Table  1  a list of these for the bands observed in this study. Where high-resolution analyses have been done we use those values; for the other bands we have estimated band origins. Values for normal propane are included for reference. c Ref  [5]  d Ref  [9]  e From the PNNL database  [48]  as available from HITRAN  [49].
Combined fit to all states To model the interaction between ν26 and 2ν9 we added an a-type Coriolis resonance, as was done for the ν26 band of normal propane  [5]. This was done using the general purpose perturbation mechanism built into PGOPHER  [44] ; the earlier analysis was done with a program written by JMF but the underlying calculation methods and matrix elements are essentially identical and the constants from  [5]  will simulate the normal propane spectrum in PGOPHER. The first order Coriolis mixing term, <v26=1| ̂|v9=2>, clearly improved the fits for both ν26 and 2ν9 and a straight forward trial and error process accompanied by re-fitting could then be used to assign all the remaining lines from ν26 and 2ν9 in our spectra. The fitting process at this stage used was a simultaneous fit to all states, which predicted some perturbation-allowed 2ν9 ← 0 transitions.
The final constants are listed in Table  2 , including values from the microwave study by Lide  [36]  and the initio predictions  [39] , indicating good agreement with both. Details of the fit, including observed -calculated values for each line and the matrix elements used are available in the supplementary data  [47]. Because of the high precision of the low order rotational constants from our fit, the ground state constants reproduce the microwave lines (which have J ≤ 7¸ Ka ≤ 1) to an average error of 33 kHz, easily within the estimated 66 kHz error of the measurements. These are not included in the final ground state fit, as they do not significantly change any of the constants. The ground state constants were determined by fitting to ground state combination differences computed from 18309 of the observations; 1876 of the full set did not involve a combination difference and were not used in the fit.
Acknowledgements Firstly, SJD wants to note that this project was only made possible by  Jon Hougen , who organized our collaboration in the first place and then set up our meetings at  NIST  with WJL and JMF. He also arranged the initial collaboration with BB at the 2014 ISMS meeting. He kept encouraging SJD at every subsequent meeting thereafter in this project until his untimely passing. Dr. Bob McKellar  (NRCC) made the initial suggestion at ISMS 2014 to work on the isotopologues when SJD was told by  Olivier Pirali  (SOLEIL-Ailes) that JMF and WFL had recently finished a re-analysis of the v26 band of normal propane. John Kilby of ICON Isotopes made extra efforts to locate for SJD a collaborator at  Berry & Associates  to perform the synthesis of the 2-13 C-Propane. Dennis Tokaryk  and  Scott Goudreau  ( University of New Brunswick ) helped SJD in the early stages of this work with how to use the  PGOPHER program.
Such a pharmacological profile is very sought in pharmacology as a tool to assess the role of each receptor subtype. Moreover, to investigate the pharmacokinetics of the prepared compounds, the calculation of the logP (ClogP) was realized using Data Warrior software. The obtained results showed that due to the presence of more nitrogen atoms in the skeleton, quinazoline and phthalazine derivatives are more hydrophilic than agomelatine. This high hydrophilicity may grant good solubility and absorption to these compounds and hence improve their pharmacokinetic properties (Table  4 ). On another important aspect, drug absorption and permeability test (Caco2 test) of the most interesting prepared compounds is shown in Table  5. Obtained results showed a 100% absorption for the tested compounds except for the phthalazine 20a which exhibit only 2% absorption hence confirming the ClogP results above (Table  4 ).
cLogP and cytotoxicity The n-octanol-water partition coefficients, which are well established measures of the compounds' hydrophilicity, were calculated for final prepared compounds by use of theoretical procedures previously  [24]. Numerical values of the partition coefficients were obtained as follows using using Data Warrior software: the logP value, which is the logarithm of the partition coefficient of a compound between n-octanol and water log(Coctanol/Cwater), is calculated as increment system the contributions of every atom based on its atom type. Cytotoxic activities towards standard cancer cell line Caco-2 was performed using the same procedure as was previously described  [25].