dataesr/scientific-paragraphs-categorization huggingface dataset:
Implementation of biodegradation rates in the model Biological degradation reactions were implemented in the CLEPS mechanism to describe the biodegradation of formic and acetic acids, formaldehyde and H 2 O 2 (Fig. 2a ). Formic and acetic acids are transformed by bacteria in the aqueous phase into CO 2 and the biodegradation of H 2 O 2 leads to the formation of H 2 O and O 2. For formaldehyde, we considered that bacteria lead to the formation of methanol and formic acid, as reported previously. 17 A ratio of 50/50 was chosen since no quantitative data exist on the modulation of the methanol/formic acid ratio by bacteria metabolism. The biodegradation rates per cell obtained in the laboratory were expressed in mol s -1 cell -1 (Section 2. 1) and were measured for different concentrations of substrates and for two temperatures.
† The concentrations and chemical budgets in the aqueous phase only are presented in Fig. SM6  and SM7. † Fig. 7  illustrates the total concentration (aqueous + gaseous phase concentrations) and total chemical budget of formic acid (considering these two phases). Fig. SM8 , SM9 and SM10 † present the same results for acetic acid, formaldehyde and H 2 O 2 , respectively. The most signicant conclusions arising from these ndings are discussed below. 3. 5. 1 Liquid water content (LWC). Simulations were designed to consider two extreme values of liquid water content in clouds: 1 × 10 -7 v/v and 9 × 10 -7 v/v. These parameters were chosen based on LWC data monitored at the PUY station to simulate different microphysical properties in clouds and to understand how these modulate the importance of biodegradation.
Acknowledgements This research was mainly supported by  CEA/CNRS  (contract number:  CEA CAJ_18-100/C34067 -CNRS 217485 ). The authors are also grateful to the  Agence Nationale de la Recherche  ( ANR ) for its nancial support through the  BIOCAP  project ( Reference :  ANR-13-BS06-0004 ). The authors would also like to thank the instrument site CO-PDD belonging to the OPGC observatory ( Observatoire de Physique du Globe de Clermont-Ferrand ) and the  LaMP laboratory de Météorologie Physique)  supported by the  Université Clermont Auvergne  ( UCA ) by the  Centre National de la Recherche Scientique (CNRS-INSU)  and by the  Centre National d'Etudes Spatiales (CNES). The authors also thank  I-Site   CAP 20-25.
Acknowledgements We thank  Shell Global Solution International B. V. for nancial support. We thank  Dennis Roelofszen  ( Shell ) for consulting on technical details. Dr Nicolas Kaeffer  ( MPI CEC ) and  Dr Sourav Chatterjee  (ETHZ) are acknowledged for fruitful discussions. Giovanni Cossu  (ETHZ) is acknowledged for discussions and support regarding XPS. We thank the  Mougel group (ETHZ)  for access to XPS measurements. This work was carried out in part within the  NCCR catalysis  (nancial support to the  Stark group ). P. - A. Payard  and  Q. Pessemesse  are grateful to the  Ecole Normale Supérieure de Lyon ,  Université Lyon  1 and the  Region Auvergne Rhone Alpes  for nancial support and would like to thank  Dr M. -E. L. Perrin  ( Univ Lyon ) for precious advice and discussion. P. -A.
Firmware and Software To enable the communication between the measuring system and a PC, we developed a firmware for the Microcontroller Board and a software for the PC. The firmware allows for the configuration of the system's parameters, such as the sampling rate and the number of MFCs to be measured, as well as the ranges of the voltage and current measurements. The software, developed in Visual C++, enables the real-time visualization of measured data, including the MFCs' voltage and current, as well as the voltage and the power of the cell as a function of the MFC current for different resistive loads. The software also allows for the export of data in a tab-delimited text format for further analysis. In addition, the software provides the flexibility to customize the acquisition time-step, which is the time interval between two consecutive acquired data points.
We also conducted power measurements using again battery packs, applying a multi-step discharge protocol to determine the output resistance and maximum power transfer of each cell. The results demonstrate the system's ability to reliably measure power output from MFCs and to provide valuable insights into their performances. Overall, the proposed measuring system represents a useful tool for MFCs research and development, allowing for real-time monitoring of their key performance parameters, such as voltage, current, and power. The system's high resolution and accuracy, combined with its multi-channel analysis capability, make it suitable for a wide range of applications in the field of bioelectrochemical systems. Future works may focus on expanding the system's capabilities, for example by incorporating wireless communication and remote data logging, or by developing algorithms for automatic detection of performance anomalies or optimization of operation parameters.
In another publication different QSAR models such as VEGA, TOPCAT, BIOWIN V. 5 and V. 6, and START were tested with a dataset of 722 compounds  (Pizzo et al. 2013). The three models of VEGA, TOPCAT, and both BIOWIN versions showed the best accuracy for the prediction of "ready biodegradability" vs. "not ready biodegradability" ranging from 81 to 99%. The differences were mainly depending on the data set available. In another study with pre-manufactured notice (PMN) substances,  Boethling et al. (2004)  found that the BIOWIN models V. 3 (linear) and V. 6 (non-linear) and model batteries using Bayesian analysis could reduce false positive results in RBTs and inherent tests and, therefore, improve the overall misclassification rate. On the other hand, there is some criticism towards the BIOWIN software, as it does not allow reliable discrimination between readily and non-biodegradable compounds especially for quaternary carbon compounds.
Another software (CATALOGIC) is said to have a restricted applicability due to its reduced predictive power  (Seyfried and Boschung 2014). Overall, QSAR programs offer an opportunity to distinguish easily between test compounds, which are likely to be readily biodegradable and those not readily biodegradable. A practical approach might be that compounds with a high likelihood to be readily biodegradable should be tested in simple and inexpensive RBTs, whereas compounds which are unlikely to be readily biodegradable, should directly be tested in more intensive tests like the enhanced (prolonged) RBTs, inherent tests or even in simulation tests. A point to be further approved would be a good applicability catalog of the QSAR programs, as this would offer the chance to a better overall performance.
Atomic Force Microscopy (AFM) Investigations AFM measurements were performed on MultiMode Nanoscope V (Veeco, Plainview, NY, USA) operating in tapping mode. Noncontact polysilicon cantilevers with high aspect ratio were used (TipsNano, Estonia, resonant frequency-120 kHz, Q-factor-350). Image processing was performed using Gwyddion (Chechen) software (Version 2. 62).
Funding: This work was supported by  Russian Foundation for Basic Research and Moscow city Government  according to the project No  21-33-70003. Financial support from the  CNRS , the  Conseil Régional de Bourgogne  ( PARI IME SMT8  and  PARI II CDEA  programs), and the  European Regional Development Fund (FEDER)  is also acknowledged. E. V. E. is grateful to the  French government and French embassy in Russia  for the SSTE-2016 grant. This work was carried out in the frame of the  International Associated French-Russian Laboratory of Macrocycle Systems and Related Materials (LIA LAMREM)  of  CNRS  and RAS. Institutional Review Board Statement: Not applicable. Informed Consent Statement: Not applicable.
The absorbances of contacted, pre-contacted, and non-contacted samples were measured using an empty cell in the second beam as a reference. Subtractions were calculated post-processing. At a given wavelength, λ, the absorbance, A, of a mixture of n absorbing species is the sum of the individual absorbances. The signal from the species formed by water and acid can therefore be subtracted to highlight uranium-related signals. Infrared spectra of ionic liquid phases were recorded on a Bruker Vertex 70 FT-IR spectrometer equipped with a diamond ATR. A blank was run on air before each measurement. The Fourier transform was calculated using Perkin Elmer's Spectrum software, then the background noise was subtracted. The measurement range extends from 4000 to 615 cm -1. Many absorption bands were found in the printed part of the spectrum of interest in this study.
The pre-contacted sample signal was subtracted to highlight the uranium-related absorption bands. A Voigt function was used to best fit the signal and calculate the area under the curves of the highlighted spectra. X-ray absorption spectroscopy (Extended X-ray Absorption Fine Structure-EXAFS) was carried out on the MARS (Multi-Analyses on Radioactive Samples) light line at the SOLEIL synchrotron (Saint-Aubin, France) (proposal ID: 20210696). Spectra were recorded at the uranium LIII threshold (17,167 eV). Calibrations were carried out at the yttrium K threshold (17,039 eV). In practice, samples were placed in double-confinement EXAFS cells, enabling active samples to be measured. The cells can hold a maximum of 12 samples. The volume of each sample was 0. 25 mL. Data were processed using the Athena program.
It is not the actual distance, R, from the absorber atom. Fits were then made in the Artemis software. The uranyl trisulphate scattering paths and amplitudes were calculated using FEFF 8. 4 from a selected structure issued from the same molecular dynamic model as in Sukbaataar et al. [30]. The discrepancy between the fitted data and the experimentally found data can be expressed by calculating the R factor based on the method of least squares. Fluorine-19 nuclear magnetic resonance spectroscopy ( 19 F-NMR) was also used to study the impact of metal extraction on the chemical shift of the fluorine function of NTf 2. Double-walled tubes were used so as not to alter the chemistry of the organic phase and so that a reference solvent (deuterated DMSO) could be applied externally.
Acknowledgements The authors acknowledge funding from the  European Commission  through the  ERC  project  SUPRA2DMAT  ( GA-833707 ) and the  Agence Nationale de la Recherche  through the  Interdisciplinary Thematic Institute SysChem via the IdEx Unistra  ( ANR-10-IDEX-0002 ) within the  program Investissement d'Avenir , the  International Center for Frontier Research in Chemistry (icFRC)  and the  Institut Universitaire de France (IUF).
6 eV) at CEA Grenoble. The core level peaks were recorded with constant pass energy of 23. 3 eV. The XPS spectra were fitted with CasaXPS 2. 3 software using Shirley background. Binding energies are referenced with respect to the adventitious carbon (C 1 s BE = 284. 8 eV). Synthesis of diethyl 4-(4-(pyren-1-yl)butoxy)pyridine-2, 6-dicarboxylate  (1). A mixture of 1-(4-bromo)-pyrene (2. 05 g, 6. 08 mmol, 1 eq), diethyl 4-hydroxypyridine-2,6-dicarboxylate (1. 62 g, 6. 77 mmol, 1. 1 eq), dry K 2 CO 3 (5. 10 g, 36. 90 mmol, 6. 07 eq) in MeCN (60 mL) was refluxed overnight. After cooling down, CHCl 3 (200 mL) and Na 2 CO 3 (aq sat, 100 mL) were poured into the reaction mixture. The organic phase was separated, and the aqueous layer was washed with CHCl 3 (2 × 100 mL). The organic extracts were gathered, dried with Na 2 SO 4 and concentrated to dryness.
Acknowledgements This work is supported by the  French National Research Agency  in the framework of the " , the  Labex ARCANE  ( ANR-11-LABX-003 ), the  CBH-EUR-GS  ( ANR-17-EURE-0003 ), and the  Solar-driven chemistry program  ( SolarN2fixation ,  ANR20-SODR-0004-03 ). J. Fize  is acknowledged for fruitful discussions on chromatographic analyses, and the  Plateau Synthèse Organique (PSO-DCM)  for part of the ligand preparation.
Statistical analysis Statistical analyses were carried out by the software Statgraphics Centurion XVI 16. 2. 04 (Statgraphics Technologies Inc. , Virginia, USA). Normality of the data was checked by Shapiro-Wilk test. One-way ANOVA was applied to test the significance of difference in the yield of extraction of polyphenols, protein, and sugar and antioxidant activity between the different solvents including the different water compositions. Kruskal-Wallis test was used for nonparametric data. Student's t-test was applied to compare the microbiological inhibitory effect of the extract with the solvent alone. Significant differences were claimed for all analysis at p-value < 0. 05.
On the other hand, Bet : Teg had a higher viscosity than Chol : Prop, and at the water compositions, the chosen viscosity had not reached a plateau (about 20 and 12. 5 mPa•s at 30% and 40% water, respectively). The extraction method was based on Fanali´s where they used UAE; however, when UAE was tested against mechanical agitation, no statistically significant differences were found between both methods (data not shown). Therefore, subsequent extractions were carried out with mechanical agitation. Furthermore, extraction time was selected based on the extraction kinetics obtained for each of the NADES at the different water compositions tested (data not shown). Polyphenol yield reached equilibrium at 45 min for Bet : Teg and at 150 min for Chol : Prop. Based on this, the subsequent extractions were carried out at these equilibrium times.
By engineering the catalyst, electrolyte, and reaction interface, three main strategies have been applied toward that goal (Table  2 ): (i) targeting a narrow distribution of molecularly defined active sites, (ii) increasing the reactant/proton ratio at the three-phase interface where the reaction takes place to lower the undesired formation of H 2 , and (iii) the stabilization and confinement of reaction intermediates in the electrode vicinity to favor the formation of multielectron reduction products. The complexity of the parameters involved to address these challenges simultaneously further highlights the interest in combining experimental and theoretical approaches to guide the design of both catalysts and electrolyzers for the CO 2 RR and NRR. From this perspective, machine learning will help rapid screening of catalysts with high selectivity based on massive data in the silico database by focusing on near-optimal bond energy with adsorbates, such as *CO and *N 2 H.
■ ACKNOWLEDGMENTS D. V. , H. W. , K. Q. , and V. M. acknowledge funding from the  European Research Council (ERC)  under the European Union's  Horizon 2020 research and innovation program  (Grants  804320  (D. V. , H. W. , and K. Q. ) and 853064 (V. M. )). V. M. and A. S. M. acknowledge funding from the  Swiss National Science Foundation (SNSF)  project funding (Grant  200021_197153/1 ). K. Q. acknowledges financial support from the  China Postdoctoral Science Foundation  ( 2018M633127 ) and the  Natural Science Foundation of Guangdong Province  ( 2018A030310602 ).
Acknowledgements This work was supported by grants grant  PID2020-114256RB-I00  funded by  AEI/10. 13039/501100011033 ; grant  PID2019-104366RB-C22  funded by  AEI/10. 13039/501100011033/FEDER  " Una manera de hacer Europa "; and grants  P21_00212  and  A-FQM-386-UGR20  funded by  FEDER/Junta de Andalucía-Conserjería de Transformación Económica, Industria, Conocimiento y Universidades. We acknowledge the  Centro de Instrumentación Científica (CIC) of Universidad de Granada  for the thermogravimetric measurements.
The structural characterization was done by X-ray diffraction using monochromatic Cu Kα radiation (XRD; Rigaku, Ultima IV). The XRD profiles were treated by Rietveld refinement using the MAUD software  [28, 29]. Crystallite size and phase abundance were extracted from the Rietveld refinement analyses. Microstructures were observed by scanning electron microscopy (SEM; FEI, INSPECT; Backscattered-Electron -BSE). In this analysis, we observed as-milled powders and as-rolled small plates (flakes) directly on their surface without any sample preparation.
Neutrons emitted from the interaction of a proton beam with a lead spallation target are cooled using a liquid deuterium moderator. 5 diffraction instruments use either thermal or cold neutrons for diffraction studies, with another two SANS instruments as well as reflectometers and spectrometers. The High Resolution Powder Diffractometer HRPT allows a data set collection which can be successfully processed by Rietveld refinements in just 3 min, and this has been utilised during the studies of several metal hydride materials described in this review. FRM-II is a research reactor-based neutron facility in Munich, Germany. 25 scientific instruments as well as irradiation facilities use neutrons from the reactor and cooled through a liquid deuterium moderator. There are 11 instruments for structure and stress studies as well as SANS instruments and imaging and spectroscopy instruments.
Coupling to ancillary equipment During in situ neutron diffraction studies, the diffraction data is monitored as a function of different variables such as deuterium pressure, temperature or electrochemical potential. Changes in these variables modify the deuterium content and phase composition in the alloy. The refinement by the Rietveld method of deuterium site occupancies and phase amounts allows to determine the overall deuterium content in the sample during the experiment. However, these results require confirmation by complementary techniques to check and reinforce the validity of structural models. Thus, to control and measure the overall deuterium content in the alloys, the neutron diffraction cells are connected to different ancillary equipment such as Sieverts' apparatuses, pressure gauges or galvanostats.
Using this system, deuterium uptake by the sample is measured by first determining by manometry the number of moles of deuterium in a closed calibrating volume, allowing the gas to expand towards the sample and, after completion of the solid-gas reaction, measuring again by manometry the amount of residual gas in the whole system. The difference between initial and final amount of deuterium corresponds to the sample deuterium uptake. The measurement is done by stepwise increasing (absorption) and decreasing (desorption) the pressure to register Pressure-Composition-Isotherms at constant temperature. Accurate measurements can be made when the appropriate care and methods are employed  [57]  and the real gas equations are used at higher pressures (> 1 MPa)  [58]. a) Vacuum system and pressure gauges for Thermal Desorption (TD) measurements Simultaneous measurement of neutron diffraction and thermal desorption data has been widely reported  [36, 56, 59, 60].
25. In situ neutron powder diffraction patterns were measured for the deuteride sample placed into a 6 mm SS autoclave and equilibrated at 5 bar D 2 and at 10 bar D 2 in separate experiments. Then the samples were slowly heated and, later, cooled down while keeping a slow linear heating and cooling rate, so a heating experiment from 300 to 473 K lasted 4 h and 20 min. The data collection has been performed by recording individual data sets recorded every 7 min. These individual data sets were all successfully fitted by Rietveld profile refinements and gave nice fits of the data. A typical example is presented in the Figure Fig. 31a , while the Fig. 31b  shows a 2-D plot of the development of the temperature-dependent development NPD pattern manifesting a reversible decomposition of the deuteride to form the initial alloy and of the rehydrogenation process.
7. 1. 2. 1. La 2 MgNi 9 anode. The electrochemical behaviour of a composite electrode made of La 2 MgNi 9 has been thoroughly investigated by in situ neutron powder diffraction using deuterated samples at different charge/discharge rates. From the data analysis, combining diffraction and PCT measurements (see Fig. 37, a, b, c ), the mechanisms and the kinetic of the electrode performance have been determined. A fairly good agreement is observed between the solid-gas and electrochemical capacities (see Fig. 37a ). The electrode material works by following a hydride to intermetallic transformation through a beta solid solution domain and a beta to alpha transformation with low capacity attributed to the alpha solid solution domain. During charge, heavy line broadening is however observed and might be related to the formation of an intermediate gamma phase as previously observed in the LaNi 5 systems.
Acknowledgements VAY acknowledges support from  EU Horizon 2020  programme in the frame of the  H2020-MSCARISE-2017 action ,  HYDRIDE4MOBILITY  project, with Grant Agreement 778307 and from the  Institute for Energy Technology. VAY is grateful to the colleagues from  IFE ,  R. V. Denys  and  Chubin Wan  and  Denis Scheptyakov  (PSI), for the fruitful collaboration in the in situ studies. FC acknowledges support from the  French-Australian IRN-FACES  network and the  French National Research Agency (ANR)  under  France 2030 program  and reference  ANR-22-PEHY-0007. He also thanks his colleagues of  ICMPE, France , for many fruitful discussions on neutron diffraction studies.
Raman spectroscopy Raman spectra were acquired on a Bruker MultiRAM equipped with a 1064 nm Nd-YAG laser source and a nitrogen cooled germanium detector. All spectra were recorded in the 3600 to 100 cm -1 range with a resolution of 4 cm -1. A total of 500 scans and a laser power of 350 mW and was applied. The obtained spectra were deconvoluted using the Origin software package. The baseline was fitted using an exponential decay function and subtracted. The resulting area was deconvoluted into Lorentzian components.
05. The detector count was normalised to the differential cross-section per unit volume (in cm -1 ) with either a 2. 36 mm thick high-density polyethylene sample (from Goodfellow®) (I max = 5. 9 cm -1 ) or 3 mm water for which the level of scattering at low q is known (1. 64 × 10 -2 cm -1 ). Data pre-analysis was performed using PYSAXS software, considering the electronic background of the detector (where the flat-field response was homogeneous), transmission measurements (using a photodiode that can be inserted upstream of the sample), and empty cell subtraction. The scattering intensities are expressed as a function of the magnitude of the scattering vector.
Acknowledgments This work was partly developed within the scope of the project  CICECO-Aveiro Institute of Materials ,  UIDB/50011/2020 ,  UIDP/50011/ 2020 , and  LA/P/0006/2020 , financed by national funds through the  FCT/MCTES. This work was supported by the  Instituto Nacional de Ciências e Tecnologias Analíticas Avançadas (INCTAA)/Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)  [grant number  465768/2014-8 ];  Fundação de Amparo à Pesquisa do Estado de Minas Gerais (FAPEMIG)  [grant number  CEX-PPM-00585-17 ];  CNPq  [grant number  305649/2021-3 ,  131790/2020-0 ];  Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)/Fundação para a Ciência e Tecnologia (FCT)  [grant number  88881. 309048/2018-01 ];  CAPES  [grant number  88882. 437092/2019-01 ].
Computational methods For all the molecular structures considered in this study, we calculated the geometry optimization and harmonic vibrational frequencies by means of the B2PLYP  [20]  double-hybrid density functional, coupled with D3 empirical correction  [21]  and the extended 6-311 ++ G(3df,2pd) basis set. It has been shown that this functional provides more accurate harmonic frequencies than classical DFT approaches, such as B3LYP  [22]. Energy calculations were performed at the CCSD(T) level of theory combined with a complete basis set extrapolation (CBS) using the augmented aug-cc-pVTZ and aug-cc-pVQZ Dunning basis sets. For reactions involving a number of heavy atoms larger than 6, diffuse functions were not considered in order to reduce the computational cost. All the calculations were performed with the Gaussian 16 program package  [23].