dataesr/scientific-paragraphs-categorization huggingface dataset:
Analytical Techniques 2. 4. 1. Colourimetry For measuring colour, a handheld spectrophotometer Lovibond TR 520 with a diffused illumination system, 8 • viewing angle, and 48 mm integrating sphere was used. The measuring aperture was 8 mm in diameter. Equipment calibration was performed with white and black references. Colour coordinates were calculated defining the D65 illuminant and the 10 • observer. The colour data are presented in the CIE-Lab 1976 system. In the Lab Cartesian system, L*, relative brightness, is represented by the z-axis. Variations in relative brightness range from white (L* = 100) to black (L* = 0). The (a*, b*) pair represents the hue of the object. The red/green y-axis plots a*, ranging from negative values (green) to positive values (red). The yellow/blue x-axis reports b* going from negative numbers (blue) to positive numbers (yellow).
Statistical Analysis Values are expressed as the arithmetic means ± standard deviation. Statistical significance was performed by two-way analysis of variance (ANOVA) followed by Šídák's and Tukey's multiple comparisons test, with a significant difference with 95% confidence interval (p < 0. 05) and GP: p > 0. 05 (ns), p ≤ 0. 05 (*), p ≤ 0. 01 (**), p ≤ 0. 001 (***), p ≤ 0. 0001 (****), using GraphPad Prism 9. 0. 0 software (San Diego, CA, USA).
Acknowledgements The authors thank  Doris Meyerdierks  for hosting our workshop at the  Hanse-Wissenschaftskolleg. The authors' research on stable isotope fingerprints is supported by the following funding programs. C. N. :  U. S. National Science Foundation  (# 2041539 ); K. K. :  Swiss National Science Foundation  (project number  P500PN_206702 ); S. H. acknowledges start-up funding from  Nanjing University , J. S. :  LabEx OSUG @2020 (" Investissements d'avenir "  -ANR10 LABX56 ), the  ANR  project  ANR-15-IDEX-02  ( IDEX-UGA ), the  IceMemory Foundation , the  European Union  ( ERC DOC-PAST  grant  101054558 ). Views and opinions expressed are however those of the authors only and do not necessarily reflect those of the European Union or the Research Council Executive Agency. Neither the  European Union  nor the granting authority can be held responsible for them.
Material characterization The orange crystalline samples were hand ground, and powder Xray diffraction (PXRD) was performed using a Stoe STADIP diffractometer with Mo Kα 1 radiation (λ = 0. 70930 Å) in the 2θ range 3-55°, operating in Debye-Scherrer mode with a position sensitive Mythen linear detector. The data were recorded at room temperature using a capillary (0. 5 mm diameter). The phase purity of the sample was verified by Rietveld refinement using the GSAS II package. [10]  A fixed structural model obtained from the single crystal study was used to refine the PXRD data, with spherical harmonics used to model the preferred orientation. A JEOL JSM-6700F scanning electron microscope (SEM) was used to record the microstructures and EDS elemental analysis of the pristine, ballmilled, and composite samples.
Theoretical calculations All the calculations were performed under the Vienna Ab initio Simulation Package (VASP) based on the spin-polarized Density Functional Theory (DFT). [16a,b]  The Perdew, Burke, and Ernzerhof (PBE)  [17]  functional of the Generalized-Gradient Approximation (GGA) and the Projector Augmented Wave (PAW) method were used. [16a,b]  The Hubbard correction  [18]  with an effective U value of 4. 0 eV was applied for the Fe 3d states to correct the on-site Coulomb repulsion. [19]  The energy cut-off was set at 520 eV, and spin polarization was included in all calculations. For the geometry optimizations and total-energy calculations, we used a Γ-centered 6 × 4 × 4 k-point mesh. A denser k-point mesh of 9 × 6 × 6 is used in calculations to obtain the electronic density of states.
Acknowledgements The authors want to thank  EPSRC  ( EP/R030472/1 ) and the  Faraday Institution  ( FIRG018 ) for their financial support. In addition, AGM wishes to thank the  Faraday Institution  for financial support and training (Grant number FITG033). The authors also thank  EPSRC   Light Element Analysis Facility  Grant  EP/T019298/1  and the  EPSRC   Strategic Equipment Resource Grant   EP/R023751/1.
Efficacy of inhalation and intravenous injection of LiHOPO given two weeks after lung exposure with partially soluble plutonium It is well known that the effectiveness of Pu chelators decreases with the time between exposure and treatment, as Pu becomes progressively less available for chelation mainly due to penetration into cells and integration into the bone mineral matrix. Nevertheless, chelation therapy may need to begin late after Pu internalization, especially in a nuclear worker in whom it would not be detected before routine medical follow-up. Therefore, the efficacy of LiHOPO was also evaluated when administered late after Pu exposure. Thus, rats exposed to Pu nitrate by lung intubation received either DTPA or LiHOPO 14 d later, delivered either by the IV route or by inhalation. Thus, the data displayed in Table  4  illustrate the effect of a delayed chelating treatment on the distribution of Pu in rats whose lungs had received partially soluble Pu.
Chemical shifts are expressed in parts per million downfield (ppm). Data are given in the following order: δ value, multiplicity (s, singlet; d, doublet; t, triplet; q, quartet; m, multiplet; br, broad), and number of protons, and coupling constants J is given in Hertz. The high-resolution mass spectra (HRMS) were enregistered in positive mode using a direct electrospray infusion (ESI), respectively on a Waters Q-Tof 2 and on a Thermo Fisher Scientific Q-Exactive spectrometers at the CRMPO platform of ScanMAT UAR 2025 CNRS (Bât. 11, Campus Beaulieu, Rennes, France). Elemental analyses (C, H and N) of 2-benzylamino-8-methoxy-4H-chromene-3-carbonitrile 7(a-e) were performed on a Flash Microanalyzer EA1112 CHNS/O Thermo Electron also in the CRMPO platform. Copies of the spectra data including IR, 1 H-NMR,  13  C-NMR, spectra of compounds 6(a-e) and 7(a-e) are provided in Supplementary Material.
Acknowledgments One of us (M. D. ) wishes to thank the " Ministère de l'Enseignement Supérieur et de la Recherche de Tunisie"  for the grant. Financial support of this program carried out under the  French National Cancer Institute "Cancéropole Grand Ouest" in the "Molécules Marines, Métabolisme et Cancer "  M3C  network, is gratefully acknowledged. S. B. and T. R. thank  IBiSA (French Infrastructures en Sciences du Vivant: Biologie, Santé et Agronomie)  and  Biogenouest  ( Western France  life science and environment core facility network supported by the  Conseil Régional de Bretagne ) for supporting the KISSf screening facility ( FR2424 ,  CNRS  and  Sorbonne Université). The authors are grateful to the assistance of the staff of the CRMPO analytical chemistry core facility for HRMS analysis (CRMPO platform, ScanMAT UAR 2025 CNRS at University of Rennes 1, Building  11A ,  Campus de Beaulieu ,  Rennes, France).
A novel series of 5-sulfinyl(sulfonyl)-4-arylsulfonyl-substituted 1,3-oxazoles has been synthesized, characterized and subjected to NCI in vitro assessment. Cancer cell lines of all subpanels were most sensitive to 2-{[4-[(4-fluorophenyl)sulfonyl]-2-(2furyl)-1,3-oxazol-5-yl]sulfinyl}acetamide (3 l). Its antiproliferative and cytotoxic activity averaged over each subpanel was manifested in a very narrow range of concentrations (GI 50 : 1. 64-1. 86 μM, TGI: 3. 16-3. 81 μM and LC 50 : 5. 53-7. 27 μM), i. e. practically did not depend on the origin of the cancer cell line. The COMPARE matrix using TGI vector showed a high positive correlation of 3 l (r = 0. 88) with the intercalating agent aclar-ubicin, which inhibits topoisomerases. The absence in the database of standard agents that have a high correlation with the cytotoxicity of this compound suggests that it may have a unique mechanism of action.
Introduction [3]  This is reflected in the manifestation of their broad biological activity and demonstrates the massive potential of such derivatives in the discovery of new potential therapeutic agents. [4, 5] This is confirmed by the wide variety of oxazole-containing compounds used as therapeutic drugs, presented in DrugBank (https://go. drugbank. com/), which are actively used throughout the world. However, it should be noted that only 3. 4 % of all cancer drug development programs from 2000 to 2015 received regulatory approval, even though oncology accounted for 42 % of all drug development programs in this dataset. [6] Therefore, the determination of the sensitivity of human tumor cells to newly synthesized compounds provides only preliminary in vitro data on their anticancer activity.
COMPARE correlations We have performed COMPARE analyses using the GI 50 , TGI and LC 50 vectors for the most active compounds in order to investigate the similarity of their potency, efficacy and cytotoxicity patterns with those of known NCI anticancer standard agents present in public available databases (Table  S4 ). Quantitative evaluation of the obtained results was carried out according to the Chaddock scale. [15] ompound 3 I's GI 50 vector showed a high correlation with antitumor alkylating drugs that add alkyl groups to DNA bases, resulting in cross-linking of the DNA strand and thus inhibition of cancer cell growth. The absence of these in the tested compounds does not allow us to consider them as alkylating agents. However, the high correlation (r = 0. 88) of the antiproliferative activity of compound 3 l with the intercalating agent Aclarubicin, which inhibits topoisomerases, suggests that this mechanism is the main one, and served as the basis for a docking analysis of this potential anticancer target.
[17] Caracemide inhibits Ribonuclease reductase, which plays an important role in cell proliferation by inhibiting DNA synthesis and repair, and also causes cell cycle arrest and apoptosis. [18] It is therefore possible that the likely molecular targets for compounds containing a sulfonylsulfonyl group may be, at least in part, the apoptotic pathways controlled by these proteins. However, a NCI standard drug database search using the COMPARE algorithm did not find among them drugs with antitumor activity highly similar to the average plot of seed compounds containing a sulfonylsulfonyl group.
Molecular docking ligand 3 l into the active site of DNA topoisomerase IIβ As a docking center, the co-crystallized inhibitor of DNA topoisomerase IIβ-amsacrine  [19]  was utilized. For the comparative analysis of the potential of the complexation mechanism, molecular docking of the ligand 3 l into the DNA topoisomerase IIβ active site was performed (Figure  S44 , S45). Docking results show the formation of the proteinligand-DNA complex with a predicted binding energy of À 10. 0 kcal/mol. Thus, complexation of compound 3 l occurs in the active site of human DNA topoisomerase IIβ, similar to the amsacrine inhibitor co-crystallized with this enzyme (PDB ID: 4G0 U). The received high values of binding energies and similar docking positions of compound 3 l and the amsacrine inhibitor confirm the correct docking procedure.
Acknowledgements We would like to thank the  National Cancer Institute, Bethesda, MD, USA , for in vitro evaluation of anticancer activity (providing the NCI-60 cell testing) within the framework of the  Developmental Therapeutic Program  (https://dtp. cancer. gov)and  Enamine Ltd  for the material and technical support. These studies were partially funded by the  Program of the NAS of Ukraine No. 6541230  " Support for the development of priority areas of scientific research"  (project No. 1/2-2023 ). Y. V. is grateful to  INSA Rouen Normandie  and the  Région Normandie  for financial support.
The created initial configuration is restricted to hydrophobic tails with tens of beads, because it might lead to unphysical entanglement otherwise. This makes the method suitable for star-like micelles, where the corona size is much larger that the core size. g = 0 1 2 q 1 2 N s N B N A (a) (b) (c) All simulations have been performed using the software ESPResSo  [57, 58]  and the data analysis was conducted using our own python-based scripts. In our simulations, the following parameters have been used. We consider σ as the unit of distance and as the unit of energy. k B T = 1, otherwise it is stated, Bjerrum length λ B = 2, corresponding to water at room temperature, and we consider only monovalent hydrophilic beads and monovalent counterions. The equation of motion has been solved with an integration step ∆t = 0.
Acknowledgements The authors are very grateful to the  French Ministry of Higher Education, Research and Innovation and the University of Strasbourg  (PhD grant for  A. Messara ) and the  CNRS  for support. We thank the  USIAS (Université de Strasbourg Institut d'Études Avancées)  for a short visit grant to  Dr. Mikami. The authors thank the  FRC (Foundation for Frontier Research in Chemistry ,  Université de Strasbourg)  for granting the DiFluChir project. The  GIS CNRS Réseau Français du Fluor  is also kindly acknowledged. We are much grateful to  Dr. J. Wencel-Delord ,  Pr. Dr. L. Ackermann  and  Dr. N. Jacob  for providing the heterobiaryl aldehyde. We also thank  L. Karmazin  and  C. Bailly  from the  Service de Radiocristallographie de la Fédération de Chimie Le Bel FR 2010  for SCXRD analyses.
11 Elemental analyses were performed by MEDAC Ltd. For all syntheses, the solutions were placed in 10 mL tightly closed glass vessels (Pyrex culture tubes with SVL15 stoppers and Teflon-coated seals, provided by VWR) and heated at 140 °C in a sand bath (Harry Gestigkeit ST72). The crystals were grown in the hot, pressurized solutions and not as a result of a final return to ambient conditions. [H2NMe2][UO2(tcenm)]3H2O (1). H3tcenm (28 mg, 0. 10 mmol) and [UO2(NO3)2(H2O)2]•4H2O (50 mg, 0. 10 mmol) were dissolved in a mixture of water (0. 5 mL) and N,N-dimethylformamide (0. 2 mL). Yellow crystals of complex 1 were obtained within three days (15    12  The data were processed with SAINT,  13  and empirical absorption corrections were made with SADABS. 14 The structures were solved by intrinsic phasing with SHELXT,  15  and refined by full-matrix least-squares on F 2 with SHELXL,  16  using the ShelXle interface.
The nitro groups of the cationic sheet confront those of the anionic, so that an alternative view of the structure is as of one where neutral double sheets stack down [001]. UN(nitro) separations are considerably longer than in complexes 1 and 2, with the shortest being U2N1 of 6. 037(13) Å in 4 and 6. 104(9) Å in 5, again an intersheet contact, all the others being larger than 6. 7 Å. This may in part be a consequence of the fact that while the nitro groups retain their capacity to become involved in hydrogen bonding with water molecules, there is also an insertion of one nitro group of the anionic sheet into the space between bipy ligands in an adjacent cationic sheet producing O19 interactions [Ocentroid distances, 3. 062 (19)    17 ) Å for the others] (Fig. 5 ). The tcenm 3-ligand has phosphine oxides are reported in the Cambridge Structural Database (CSD, Version 5.
Acknowledgements This work was nancially supported by the  Centre National de la Recherche Scientique (CNRS) ,  Université de Rennes 1 , the  Agence Nationale de la Recherche ANR-JCJC  ( ANR-19-CE07-0039 ),  Région Bretagne  ( ARED 2020 No. 1715 ) and  Collège de France  ( PAUSE, PhD Grant  to N. A. ).
5406 Å) with a power setting of 40 mA / 40 kV. Samples were spun during data collection to improve the powder average. XRD scans were collected over the angular range 5 to 80 o 2θ. From the positions of the Bragg reflections in the XRD scans crystalline phases were identified using the PANalytical HighScore Plus software and the International Centre for Diffraction Data (ICDD) Powder Diffraction File database  [46]. The XRD patterns are given in Appendix A. A spinel phase was present in all samples. At 5 and 6 wt% graphite addition, a peak emerged ~45 o 2θ which is close to the main peak in this angular range for metallic Fe (ICDD Powder Diffraction File ref. , at 44. 674 o 2θ, however, without further peaks to assign to the phase the presence of metallic iron cannot be confirmed. To avoid excessive crystallinity or precipitation of any metallic phases  [19] , 3 wt% additions of each reductant were chosen for this study.
The furnace heated the sample to 1150 ℃ at 10 ℃ min -1 under He, flowing at 50 ml min -1. Thermogravimetric Analysis (TGA) was performed on a TA Instruments SDT 650 DSC/TGA. Samples were heated in N 2 , from 30 -1150 ℃ and held at 1150 ℃ for 10 min. Processing of the spectra was performed in the TRIOS® and Origin Pro® software packages.
X-ray diffraction and phase identification X-ray diffraction was performed as described in Section 2. 1, on the feed samples heated to 600, 800, 1000 and 1150 ℃, and phase ID and refinement of XRD patterns carried out using the ICDD and Rietveld refinement functions in the HighScore Plus software  [47, 48]. Addition of 5 wt% Si to each ground sample was used to determine the amorphous content, and therefore the quantitative proportion of each phase,.
Both beamlines operated with a Si monochromator and an energy range greater than that required for all edges measured. All spectra were collected in simultaneous fluorescence and transmission mode. Only Mn was present in the samples in sufficient quantities to obtain useful transmission data. Spectra were collected from energies ~150 eV below the absorption edge and up to 250 eV beyond the edge. Data intervals of 0. 15 eV over the pre-edge features was attainable at the BM28 beamline at ESRF and steps of 2 eV were used before and after the edge. At the B18 beamline at Diamond, 0. 3 eV steps were used for the entire spectra. Up to 5 repeat measurements were performed at the BM28 beamline at ESRF and up to 20 repeat measurements were performed at the B18 beamline at Diamond, improving signal to noise ratios.
Reference materials for each likely oxidation state were measured at each beamline, Cr 2 O 3 (Cr 3+ ), Na 2 Cr 2 O 7 (Cr 6+ ), Mnfoil, MnO (Mn 2+ ), MnO 2 (Mn 4+ ), Mn 2 O 3 (Mn 3+ ), CeO 2 (Ce 4+ ), Ce 2 (C 2 O 4 ) 3 (Ce 3+ ). Spectra were processed with the Athena software (0. 9. 26)  [51]  where scans were deglitched, normalised and merged. The integrated self-absorption correction was applied to the fluorescence spectra of the Mn K-edge. Measurements of redox states of multivalent species were taken on quenched samples, under the assumption that no changes to the redox states occurs during cooling. Studies show that these measurements may vary by up to 20% when compared to high-temperature measurements  [43].
57 Fe Mössbauer spectroscopy For analysis of the redox state of the iron in the final glasses, samples heated to 1150 ℃ for each of the feeds were powdered for room temperature 57 Fe Mӧssbauer spectroscopy. The 14. 4 keV γ-rays from decay of a 25 mCi 57 Co source in a Rh matrix oscillated at constant acceleration, were absorbed by the sample. 57 Fe Mӧssbauer spectra were collected in the velocity range of ±12 mm s -1 relative to α-Fe. Signal to noise was improved with collection times of up to two weeks. The Recoil software package was used to fit the data, and the assumption was made that the recoil-free fraction ratio f(Fe 3+ /Fe 2+ ) = 1. 0 when obtaining redox ratios from fitted component area ratios. Each of the spectra were fitted with Lorentzian doublets and sextets for the paramagnetic and magnetic contributions, respectively.
Acknowledgements The authors acknowledge with thanks funding support from both the  US Department of Energy Office of River Protection  and from  Sheffield Hallam University. This research used resources at the  B18 Core XAS Beamline at Diamond Light Source, UK. The authors gratefully acknowledge  Veronica Celorrio ,  Giannantonio Cibin  and all of the staff at the beamline for their support setting up the experiment. This research also used resources at the  XMaS UK CRG Beamline , at the  European Synchrotron Radiation Facility, Grenoble, France. The authors gratefully acknowledge the support from  Laurence Bouchenoire  and all of the staff at the beamline for their support setting up and running the experiment.
Single-Crystal Diffraction Studies Single-crystal X-ray diffraction data were collected at room temperature on an APEX II Bruker AXS diffractometer using a Mo-Kα X-ray wavelength (λ = 0. 71073 Å) and processed with the APEX 2 program suite  [29]. Frame integration and data reduction were carried out with the program SAINT  [30]. The program SADABS  [31]  was employed for multi-scan absorption corrections. The structures of compounds 4 and 5 were solved by direct methods using the SHELXT program  [32]  and refined with full-matrix least-squares methods based on F 2 (SHELXL)  [33]  with the aid of the WinGX platform  [34]. All non-hydrogen atoms were refined with anisotropic atomic displacement parameters. The statistical distribution of rhenium and molybdenum atoms on their respective crystallographic sites was considered by constraining equivalent atomic coordinates and anisotropic atomic displacement parameters.
From preliminary refinements, a Re/Mo ratio close to 4/2 was refined for 4 and close to 3/3 for 5. Considering that these ratios are in agreement with elemental compositions determined from experimental chemical analyses, final refinements were conducted by using the SUMP command, restraining a Re/Mo ratio of 4/2 for 4 and of 3/3 for 5. This restriction has no influence on the reliability factors or the largest difference in peak and hole values. Hydrogen atoms were included in the structural model considering their calculated positions, and their equivalent isotropic displacement parameters were constrained to be equal to 1. 5 times that of the linked atom for methyl hydrogens and 1. 2 times for others. Hydrogen atoms in the water molecules were not localized. Publishing data were computed using CRYSCALC program  [35].
Selected crystal, collection and refinement data for 4 and 5 are gathered in Table  6    ] n-cluster anions (n = 5-7) were carried out in the ADF2021 program package  [36, 37]. Geometric parameters were optimized with the PW92+revPBE density functional  [38, 39]  and all-electron TZ2P basis set  [40]. The zero-order regular approximation (ZORA)  [41]  for the scalar relativistic effects and the Conductor-like Screening Model (COSMO)  [42]  for water environment were used in all calculations. Spin-unrestricted calculations were used for cisand trans-[Re 4 Mo 2 Se 8 (CN) 6 ] 5-and granand mer-[Re 3 Mo 3 Se 8 (CN) 6 ] 6-cluster anions containing 23 CSEs (one unpaired electron). Calculations were performed using C 1 symmetry. In order to facilitate comparisons with similar works in the literature, MO units are a.
The Demeter software package was used to perform data treatment and fitting  [46]  using the phase and amplitude calculated using the FEFF-10lite code  [47]. Structure models for the {Re 3 Mo 3 S 8 } and {Re 4 Mo 2 S 8 } cores were obtained from crystallographic data. The occupancies of the metal positions were changed so that the rhenium and molybdenum atoms were in different positions, corresponding to the isomerism of the core (Figures  S1  and S4  in Supplementary Materials). EXAFS measurements and Fourier transform magnitudes for samples 4 and 5 are given in Figures  S2, S3 , S5 and S6 in the Supplementary Materials, respectively. The final refinement parameters are given in Tables S1-S4 in the Supplementary Materials.