dataesr/scientific-paragraphs-categorization huggingface dataset:
Conclusions The proposed solution is an entirely open source remote laboratory, not only for the software part but also for the hardware. The interoperability issue is a priority to offer a large compatibility and guarantee an easy adaptation for various applications. All Protocols and hardware interfaces compatible with Laborem are illustrated in Figure  13. Laborem represents an all included solution to practical work for undergraduate students (Bachelor of Engineering, B. Eng or Bachelor of Science, B. Sc. ). In Laborem experiments related to electronics, most of the undergraduate programs have already been done. Future work will be focused on extending to other subjects such as power electronics, applied sciences, energy, mechanical engineering, and renewable energy thanks to the generic and modular hardware concept proposed.
Concerning the software part, future works are conducted to increase our database of protocols such as BACnet. This special feature will allow for work on energy monitoring of buildings based on multiple electrical sensors exchange based on the open source developed solution. In relation to the open source and modular proposition, the aim is to unite universities to create a global network. This has been already started with a first partner in Germany at the Technische Universität Berlin (TU Berlin) and two more in Burkina Faso at the University Joseph KI-ZERBO (Ouagadougou) in Autumn 2020. Finally, all developments are available on the GitHub platform: under "PyScada-Laborem" for the software  [34]  and under "Laborem-hardware" for electronics and mechanical designs  [35]. Thus, everyone can download and implement their own open source solutions for remote laboratories.
To compare our experimental results about charge shifts with theoretical data we have summarized in   3 ), as well as individual charges for all Cu and P atoms calculated using different methods (Supplementary Tables  1  and 2 , Supplementary Fig. 5 ), are provided in the supplementary information. From Table  1  one can give a broad range of interpretations. From the NBO charges obtained with Gaussian at the B3LYP/6-311G(d,p) level of theory one can conclude that the electron transfer occurs only from C-coordinated Cu sites. Using the same code, but with a smaller basis set (B3LYP/ DGDZVP) one can deduce that the negative charge moves from the C-coordinated to P-coordinated Cu atoms. ADF at TPSS/ QZ4P level of theory gives an opposite result: the electron density moves from the P-coordinated to C-coordinated Cu atoms.
Methods Pump-probe XANES measurements and analysis. Pump-probe XANES measurements at the Cu K-edge have been performed at the SuperXAS beamline of the Swiss Light Source (SLS, Villigen, Switzerland). The storage ring was run in the topup mode with an average current of 400 mA. The pump-sequential-probes XAS setup acquired data in the asynchronous mode  33. The X-ray beam was collimated by a Si-coated mirror at an incidence angle of 2. 5 mrad, which also served for harmonic rejection. The energy has been scanned by a channel-cut Si(111) monochromator. A toroidal mirror with Rh coating was employed after the monochromator to focus the incident X-rays to a spot size of 100 × 100 μm 2. The photon flux at the sample was about 4 × 10 11 photons/s. The excitation with 447 nm wavelength was provided by a Xiton IDOL laser with a repetition rate of 5 kHz, a pulse duration of 12 ns and output power of 0.
The solution with [Cu 4 (PCP) 3 ]BAr F 4 concentration of 8. 3 mM in THF was continuously purged with He and additionally cooled down to 10 °C to minimize the evaporation of the solvent to the chamber. For the data reduction, each 3000 laser-on and laser-off XES spectra from individual X-ray pulses (forming one run) were summed. In total, we acquired data from ~366'000 couples of laser on/off X-ray pulses. Then principal component analysis was applied to the series of 122 runs corresponding to the delay between pump and probe pulses varied in the range 1. 4 ns (t 0 + 900 ps, +500 ps, +100 ps, +5 ps, +1 ps, -100 , and -500 ps). It revealed only one statistically meaningful component, which can be assigned to the triplet excited state of [Cu 4 (PCP) 3 ] +. Acquisition of kinetic traces with many time points would require longer acquisition (or higher repetition rate of the experiment and higher flux) which was not possible during the pilot phase of SwissFEL operation.
The solution was maintained under inert atmosphere (helium or nitrogen was bubbled constantly through the solution) at all times during the measurement. DFT calculations. DFT calculations of the electronic structure for ground state singlet and lowest triplet states were performed using Gaussian 09  66  and ADF-2018  57  packages. With Gaussian, the atomic charges were calculated using the Mulliken and NBO 67 approaches as well as Bader analysis  68, 69  of the electron density topology. The electron density integration over atomic basis was carried out with the AIMALL package  70. The well known B3LYP  71  and more recently developed M06  72  hybrid functionals were employed together with the DGDZVP  73, 74  double-ζ and extended triple-ζ 6-311G(d,p)  [75] [76] [77]  basis set. Calculations using ADF with Slater-type atomic orbitals were also performed at various levels of theory.
Acknowledgements We acknowledge the  ESRF  for provision of beamtime at the ID09 beamline (proposal SC-4797),  SLS  for the beamtime at SuperXAS beamline and SwissFEL for the beamtime at Alvra. We thank  L. Sala ,  C. Svetina ,  I. Usov ,  S. Ebner ,  S. Redford ,  D. Ozerov  and  R. Follath  for the support during the SwissFEL experiment. K. H. acknowledges support from  DANSCATT. A. G. , Y. R. , and A. T. acknowledge the financial support from  Russian Foundation for Basic Research , project  18-02-40029. J. S. acknowledges the  National Science Centre, Poland (NCN) , for support under grants no. 2015/18/E/ ST3/00444  and  2015/19/B/ST2/00931. G. F. M. and C. B. acknowledge the support of the  InterMUST Women Fellowship. S. K. and E. R. acknowledge the support of  Russian Science Foundation , Project  18-13-00356.
Data availability Raw data were generated at the SLS, SwissFEL and ESRF large-scale facilities. Source data have been deposited at figshare and include measured data that have been used to obtain the results presented at Fig. 2 : https://doi. org/10. 6084/m9. figshare. 11872347, Fig. 3 : https://doi. org/10. 6084/m9. figshare. 11871756 and Fig. 4 : https://doi. org/10. 6084/m9. figshare. 11872512. v1 Other data are available from the corresponding authors upon reasonable request.
Structural annotation Correspondence between selected high scoring pairs and annotated genes in the pearl millet genome was investigated. Potential AQP genes were identified and their genomic sequence ± 1000pb upstream and downstream of the start/end position was retrieved as well as the predicted gene structure  [44]. When predicted high scoring pairs did not correspond to previously annotated genes, the GENSCAN Web Server (http://hollywood. mit. edu/ GENSCAN. html) was used to predict the exon-intron structure of the genomic region. Putative AQP genomic sequences were aligned against the Plant EST (downloaded in August 2018) and the UniProt/Swiss-Prot plant protein (February 2016) databases and were manually annotated using the Artemis software (version 17. 0. 1, Sanger Institute, UK; S2 Table ).
Annotation was confirmed by aligning reads from pearl millet transcriptomes  [50]  against the pearl millet genome using the Tablet software (version 1. 19. 09. 03)  [51]. Coding and protein sequences were then generated. AQP gene structure were visualized using GSDS2. 0 software  [52]. The genomic, coding and protein sequences of the pearl millet AQP genes are available at the following address: https://dataverse. ird. fr/dataset. xhtml?persistentId=doi:10. 23708/WVCG5O.
Sequencing AQP genes with incomplete sequences in coding regions were resequenced (S2 Table ) using genomic DNA or cDNA from Tift 23D2B1 (genotype used to draft the pearl millet whole genome sequence). DNA was prepared using DNeasy Plant mini extraction kit (Qiagen, Germany). cDNA was prepared by first extracting RNA using the RNeasy Plant mini extraction kit (Qiagen, Germany), followed by DNAse treatment (RNase-free DNase set; Qiagen, Germany) and then reverse transcription reaction (Omniscript RT kit; Qiagen, Germany), according to the manufacturer's instructions. Corresponding DNA/cDNA fragments were amplified using the Phusion high-fidelity DNA polymerase (Thermo Scientific, USA), purified (Geneclean turbo kit, MP Biomedicals, USA) and sent for sequencing (Eurofins Genomics, Germany). These new sequences are referenced in Genbank under the accession number MT474859 for Pennisetum glaucum (Pg) PIP2-8, MT474860 for PgTIP3-1, MT474861 for PgTIP4-1, MT474862 for PgTIP4-2, MT474863 for PgTIP4-3, MT474866 for PgNIP1-2, MT474867 for PgNIP3-5, MT474868 for PgSIP1-2 and MT474869 for PgSIP2-1.
Primers used for amplification are presented in S3 Table. Difficulties in amplifying the missing sequence of PgTIP5-1 were encountered. In that specific case, unpublished MINION reads (Mariac, Vigouroux, Berthouly-Salazar; unpublished) were used to complete its sequence (Genbank accessions MT474864 and MT474865). Missing nucleotides were assembled onto the pearl millet genomic sequence and the coding frame of the new protein was determined.
Identification of functional motifs and transmembrane domains The NCBI conserved domain database (CDD) was used to identify Asn-Pro-Ala (NPA) motifs and aromatic/arginine (ar/R) selectivity filters in the putative AQP protein sequences. Froger's residues were identified according to  [6]. The number and location of the transmembrane domains were studied using TMHMM (http://www. cbs. dtu. dk/services/TMHMM/), TMpred (https://embnet. vital-it. ch/software/TMPRED_form. html) and Phyre2  [53]. Protein sequences were aligned using the CLUSTALW alignment function in the Maga7 software (version 7. 0. 26) [54]. Alignments were colored using the Color Align Properties program (https://www. bioinformatics. org/sms2/color_align_prop. html). Conserved domains, as well as transmembrane domains, were further manually analyzed to detect sequence alterations.
Phyre2 was also used to predict Pennisetum glaucum PIP (PgPIPs) structure based on homologies with aquaporins of known structure. This generated Protein Data Bank (PDB) files that were used for studying three-dimensional geometric structure and pore morphology of PIP using Pore-Walker software (https://www. ebi. ac. uk/thornton-srv/software/PoreWalker/). The PDB files are available at the following address: https://dataverse. ird. fr/dataset. xhtml?persistentId= doi:10. 23708/WVCG5O.
Phylogenetic analysis Phylogenetic analyses of P. glaucum AQP (PgAQP) was conducted including AQP identified in A. thaliana (AtAQP), O. sativa (OsAQP) and P. tremula (PtAQP) using the Mega7 software (version 7. 0. 26) [54]. PgAQP, AtAQP, OsAQP and PtAQP protein sequences were aligned using the CLUSTAW function and a phylogenetic tree was built using the maximum likelihood method with 1000 reiterations. This allowed determination of the statistical stability of each node. Based on their position in the phylogenetic tree, PgAQP isoforms were classified into PIP, SIP, TIP and NIP families and named according to their close homologs.
Acknowledgments The authors are grateful to  Dr Prakash Gangashetty  ( ICRISAT, Niger ) for providing seeds of the inbred lines used in this study,  Dr James Burridge  ( IRD, France ) for critical reading and editing of our manuscript and  Dr Kwanho Jeong  ( IRD, France ) for his kind support in the preparation of this manuscript. The authors acknowledge the  IRD iTrop HPC (South Green Platform) at IRD Montpellier  for providing HPC resources that have contributed to the research results reported in this paper (https://bioinfo. ird. fr/-http://www. southgreen. fr).
This work was supported by the  CGIAR   Research Programme on Grain Legumes  and  Dryland Cereals  (GLDC). PA was supported by the  Cultivar program  from the  Agropolis Foundation  as part of the " Investissement d'Avenir"  ( ANR-l0-LABX-0001-0l ) under the frame of I- SITE MUSE  ( ANR-16-IDEX-0006 ). The  French Agence Nationale de la Recherche supports the postdoctoral fellowship of CFC  ( ANR Grant  RootAdapt n  ˚ANR17-CE20-0022-01  to LL).
05 error to account for the error in the ruby florescence method in the pressure range below 4 GPa. Lattice parameter determination and integration of the reflection intensities were performed by using the CrysAlisPro software. 37 Three crystals were selected and positioned in the gasket chamber to increase the likelihood of solving potential high-pressure phases. A small piece of tungsten was also loaded alongside the crystals for centering purposes. High-Pressure Raman. The high-pressure Raman spectra were recorded in backscattering geometry by using a microscope attached to a triple-grating spectrometer (Jobin-Yvon T64000). The 514. 5 nm line of a solid-state ion laser was used as excitation, and the spectral resolution was 2 cm -1. To reach high pressures, a diamond anvil cell Diacell μScopeDAC-RT(G) from Almax easyLab with a diamond of 0.
4 mm of culets was used. The sample was loaded into a 100 μm hole drilled in a stainless steel gasket with a thickness of 200 μm by using an electric discharge machine from Almax easyLab. The nujol (mineral oil) served as the ptm. Pressures were measured based on the shifts of the ruby R 1 and R 2 fluorescence lines. Quantum Chemical Calculations. Density functional theory (DFT) calculations were performed by using the Vienna ab initio simulation package (VASP)  38  with PAW pseudopotentials and an energy cutoff of 700 eV. The PBEsol functional  39  was used with the D3 correction  40, 41  added to account for dispersive interactions. The atomic positions and unit cell dimensions were relaxed until all forces are below 0. 01 eV/Å. All of the structures investigated here contain four cations in the unit cell, and the reciprocal space is sampled with a 2 × 2 × 2 k-point mesh.
XRD powder patterns, volume of octahedra, distortion and unit cell parameters as a function of pressure, crystal structure data, experimental and DFT calculated data of HBs, Raman data; DFT optimized structures and phonon data are available from DOI 10. 5281/ zenodo. 3607155 (PDF) Crystallographic data (CCDC 1964390-1964400) (CIF) ■ AUTHOR INFORMATION Corresponding Author Maciej Ptak -Institute of Low Temperature and Structure.
UV-Visible Absorption and Emission Properties Absorption spectra were measured on a UV-3600 UV-visible double beam spectrophotometer using Software UVProbe 2. 33 (SHIMADZU, MARNE LA VALLEE, France). Fluorescence spectra were measured on a Fluorolog FL3-222 spectrofluorimeter using Software DataMax 2. 20 (HORIBA Jobin Yvon, Longjumeau, France). The spectrofluorimeter is fitted with a 450 W Xenon lamp, a thermostated cell compartment (25 • C), a UV-visible photomultiplier R928 (HAMAMATSU Photonics, Hamamatsu, Japan) and an InGaAs infrared detector (DSS-16A020L Electro-Optical System Inc. , Phoenixville, PA, USA). Excitation and emission beams are diffracted by double-ruled grating SPEX monochromators with the following features: 1200 grooves/mm blazed at 330 nm for excitation and 1200 grooves/mm blazed at 500 nm for emission, respectively.
The single photon counting method was employed to record the fluorescence decays. The collection of data was performed up to 1000 counts. The data were accumulated in the maximum channel and analyzed using Time Correlated Single Photon Counting (TCSPC) software Fluofit 4. 2 (PicoQuant GmbH, Berlin, Germany) based on iterative reconvolution using a Levensberg-Marquandt algorithm, which enables one to obtain multi-exponential profiles (mainly one or two exponentials in our cases).
Singlet Oxygen Measurements Singlet oxygen lifetimes have been measured exploiting a TEMPRO-01 spectrophotometer (HORIBA Jobin Yvon, Longjumeau, France) equipped with a pulsed diode excitation source SpectraLED-415 (λ em = 415 nm), a cell compartment, a Seya-Namioka-type emission monochromator (600-2000 nm) and a detection system (H10330-45 near-infrared photomultiplier tube with thermoelectric cooler (HAMAMATSU Photonics, Hamamatsuç, Japan). A single photon counting controller FluoroHub-B and the softwares DataStation 2. 5. 11 and DAS6 6. 6 (HORIBA Jobin Yvon, Longjumeau, France) were used to monitor the system.
Acknowledgments: Research in Mons was supported by the  University of Mons-UMONS  and by the  Fund for Scientific Research (F. R. S. -FNRS) , under the grants MIS No. F. 4532. 16 (SHERPA) and EOS No. 30650939  (PRECISION). CK acknowledges  UMONS  for a Ph. D. grant. We acknowledge the imaging facility MRI, member of the national infrastructure  France-BioImaging  supported by the  French National Research Agency  ( ANR-10-INBS-04 ,  «Investments  for the future»).
Ray-tracing model In order to evaluate the incident beam distribution on the substrate and on the incoming tape, an algorithm is proposed in Fig. 6  to take into account the variability of the resulting heat energy profile at the nip-point region. The placement head is mounted on a six-axis robot, on which is fixed an optical with a rectangular-shaped beam. The laser spot size is 56 × 8 mm 2 with a focal distance of w d = 250 mm. Based on the polarization and wavelength multiplexing techniques, the optical device generates a nearinfrared laser of wavelengths (λ = 980 -1030 nm) and up to 12 kW of power. From all these parameters and the ray-tracing algorithm, a 2-D model of laser-assisted AFP process is developed in the commercial software MATLAB. Accordingly, the heat flux distributions in the tape and substrate are characterized and evaluated in terms of the angle of incidence β, the wavelength λ, the head tilt θ , and the contact width 2w.
Model implementation The interaction of the laser beam with a material depending on the AFP head parameters is implemented in MATLAB. The data obtained is then injected into the thermal model while keeping the same mesh of the substrate and the tape. The thermal model is performed in ABAQUS; a fully scripted procedure in Python is developed to allow for fast and efficient pre-and post-processing. Parametric studies (design, material properties, number of layers, etc. ) can be implemented easily by modifying the userdefined input variables. From the list of the parameters of the study and the desired number of layers in the laminate, a script generates the corresponding code and is used as input files in ABAQUS. The nonlinear heat flux distributions on the tape and substrate obtained from optical model are introduced in the thermal model as boundary conditions using user subroutine DFLUX.
Experimental validation of the optico-thermal model In order to validate the numerical model, a laminate made from unidirectional 8 layers is manufactured using AFP robot developed by Coriolis Composites. The goal is to measure the temperature at the visible nip-point process and the thermal history across the substrate during the lay-up of 8 th layer. The thermal acquisition through the substrate is performed using four thin K-types thermocouples (80 μm in diameter) inserted during the layup as depicted in Fig. 9. The temperature at the visible nip-point process is recorded by a IR camera mounted behind the laser optics. With regard to the numerical simulation, the 8 th layup over the laminate is carried out by injecting directly the data from Fig. 7  into the thermal model. The carbon fiber orientation for the incoming tape and the laminate is fixed at 0 • with respect to the laser beam direction.
A liquid-N2 cooled mercury cadmium telluride (MCT) detector was attached and 64 co-added IR spectra were recorded between 650 and 4000 cm -1 , with 1 cm -1 resolution, using Result-3 software. Quantification and data processing was performed using a thermos scientific software, TQ-Analyst TM , and internally developed routines for kinetic analysis. The optical path was also experimentally calibrated using compounds with well-known IR cross-sections and it was determined to be 10 ± 0. 1 m, that is in excellent agreement with manufacturer technical data. The detection limits for ethanol, dichloromethane and toluene were in the ppmV range (~ 1 ppmV). Background IR spectra were collected before compounds injection in the chamber. Note that a Teflon circulating pump was used in a closed loop to ensure gas phase mixture homogeneity between chamber and FT-IR cell.
Nevertheless, the latest temperature dependent studies by Jimenez et al. (  2003 ),  Dillon et al. (2005)  and  Orkin et al. (2011)  are in excellent agreement. It is worth mentioning that, to the best of our knowledge, all the temperature dependent studies have been carried out using absolute rate methods and thus the present work is the first temperature dependent study using relative rate methods. Literature data have been reviewed by both NASA/JPL and IUPAC kinetics panels  (Atkinson et al. , 2006; Burkholder et al. , 2015). In particular, IUPAC panel has adopted two different expression depending on the temperature region of interest: (210 -300 ) = 3. 2 × 10 ! exp(   (Burkholder et al. , 2015) ) is recommended between 210 and 298 K. In the current study, the kinetics of OH reaction with ethanol were studied in THALAMOS within the temperature range of 263 to 353 K, using OH + n-pentane as reference reaction.
In all the cases, multiple bands for DCM and CH3C(O)CH3 or CF3CH2OH were monitored and it was ensured that the selected peaks were zeroed. Products contribution was either subtracted, where possible, or taken into account in cases where interference was intense and hard to resolve. Experiments at which differential IR spectroscopy was employed were also carried out. In that case products appeared as positive peaks, while reactants as negative. Differential analysis also led to indiscernible results. The experimental conditions and the rate coefficient values determined are given in Table  2. Typical relative rate profiles are presented in Appendix A Fig. S3  and rate coefficients are summarized in the Arrhenius plot (Fig. 5 ). Kinetic results from the present study are in excellent agreement with the corresponding recommended literature data from both IUPAC and NASA/JPL kinetics evaluation panels within 4%.
Rate coefficient measurements To the best of our knowledge, there are only room temperature kinetics studies for the reaction of Cl atoms with toluene in the literature  (Atkinson and Aschmann, 1985; Fantechi et al. , 1998; Markert and Pagsberg, 1993; Noziere et al. , 1994; Shi and Bernhard, 1997; Wallington et al. , 1988). In this work, the rate coefficients of the Cl reaction with toluene were determined between 253 and 333 K, at 1 atm (zero air) employing relative rate methods. Cl reaction with ethane, methanol, and butanone were used as references, and their temperature dependent rate coefficients were taken from IUPAC kinetic database  (Atkinson et al. , 2006)  Reactants loss and stable products formation were monitored via SIFT-MS. In particular, toluene, methanol and butanone, were monitored using all the three precursor ions of the MS, i.
Toluene total loss was approximately 45%. Typical IR spectra recorded during the reaction, as well as reference spectra of toluene, benzaldehyde and benzyl alcohol are given in Appendix A Fig. S5. Table  4  summarizes the experimental conditions and the yields of the major products in the temperature range 273 -333 K. The yield of the detected products (YDP) was determined as the ratio of the product concentration formed to the concentration of toluene consumed during the course of the reaction: YDP = Δ[product]/Δ[toluene] (3) where Δ[product] correspond to the concentration of the product formed and Δ[toluene] the consumed concentration of toluene. It should be noted that product yields determination was based on the initial data of the photooxidation experiment, where Cl atoms are principally consumed by toluene and side reactions of the products formed with Cl atoms are negligible compared to formation rate, within the experimental uncertainties.