dataesr/scientific-paragraphs-categorization huggingface dataset:
We used mixed effect models, with participant as random effect, to assess impacts of the covariates as fixed effects on the excretion of metabolites and food consumption, removing nonsignificant covariates and comparing models using ANOVA  (41). Covariates/factors assessed were sex (female, male), sampling week, participant group (conventional, intervention), diet (Habitual Western, Mediterranean) and/or food type (organic, conventional) using the 'nlme' package in R (www. r-project. org; 42). Sex was included as a factor because previous studies reported differences in absorption and excretion of some toxic metals (e. g. Al) and mineral micronutrients (e. g. Se) between sexes  (43, 44). The normality of the model residuals was tested using QQ-plots ("qqnorm" function in R). Significant interactions were further investigated by comparing interaction means using Tukey contrasts in the general linear hypothesis testing 'glht' function of the multcomp package in R  (45).
g. Al and Co; Table  4 ) and (c) there is concern that multiple-testing adjustments may potentially "hide" significant effects, we report both non-adjusted and Holmadjusted P-values (Table  1 , Figures  1  and 2. ). The influence of diet components on UE of phenolic markers, mineral micronutrients and toxic metals was assessed using partial redundancy analyses (pRDA) in CANOCO 5  (46). The total variance of the dataset shows how much variation in the response variables was redundant with the variation in the explanatory variables  (47). In addition, the effect of specific explanatory factors variables, was accounted for in the model by using participant as a covariable (partial RDA) prior to a standard RDA  (48). The ordination score shows how much variation in the response variables was redundant with the variation in the explanatory variables (constrained variation).
Acknowledgements The authors gratefully acknowledge support for the sourcing of organic and conventional foods from  Findihaki Argiro at Amalthia organic shop in Mires and Evi, George, Eleni  and  Giannis Nikitaki , and  Tania Tsvetkova  from  Sivas Mini Market  and  Haridimos  and  Manolis Tsiknakis  from  Tsiknakis  bakery for preparation of organic and conventional bread. The authors would also like to express their gratitude to  Popi, Nikos, Anna  and  Michalis Argiraki  and  Giorgos  and  Georgia Kolibianaki  from  Villa Costas and Poppi  for the preparation of breakfast and hostel accommodation for participants and the team ( Maria  and  Giorgos Nikitakis ,  Stefanos Mertzanis ,  Panos Christianos  and  Aristidis Kiprakis ) at  Vafis Taverna  for preparing lunch and dinner meals during the intervention period and  Michalis Nikitakis  and  Eri Shaulli  for their help with the preparation of dinners at the Livadopa field experimental station.
XPS measurements were carried out using a monochromatic Al Kα radiation (hν = 1486. 6 eV, SPECS mod. XR-MS focus 600) and a SPECS Phoibos 150 1DLD electron analyser mounted at 54. 44° with respect to the X-ray beam. XPS measurements were performed at normal emission with the pass energy set to 40 eV. Spectra were analysed using the CasaXPS software and calibrated at the Pb4f 7/2 signal at 136. 9 eV (see Figure  S2 , ESI). Spectra were fitted with a linear or tougard background  49  and single-peak components were deconvoluted using a mixed Gaussian and Lorentzian function (70/30). All the above-mentioned in house characterizations were performed on the very same sample without breaking the vacuum. X-ray absorption spectroscopy (XAS) experiments were carried out at the DEIMOS beamline, synchrotron SOLEIL (Saint-Aubin, France).
52 XAS and dichroic spectra were calibrated by setting the maximum of the XMCD and XNLD at the Tb M 5 edge to 1237 eV. Magnetic hysteresis curves were obtained by recording the field dependence of the % XMCD at the Tb M 5 edge (measured at 1237 eV and here referred to the pre-edge dichroism at 1225 eV) sweeping the magnetic field between -3 T and 3 T with a scan rate of 2 T/s. Data treatment for XMCD, XNLD and hysteresis was performed employing the program pyDichroX. 53 To avoid the noise present in the TEY signal during the field sweeping when the magnetic field is close to zero, the magnetic hysteresis at low field intensities (Figure  3 ) were acquired by recording the TEY signal at each sampled field and for each X-ray light polarization (circular left and right) using a time-scan acquisition (scan time 120 s with 0.
Acknowledgements We thank for the financial support the  European COST Action   CA15128  MOLSPIN and the  FET Open FATMOLS project, Italian MIUR for "Progetto Dipartimenti" di Eccellenza   2018-2022  (ref. no. B96C1700020008 ),  Regione Toscana  POR CreO FESR 2014-2020-SENSOR, and  Fondazione Cassa di Risparmio di Firenze  (Project  SPINE-2 2020. 1634 ). We acknowledge SOLEIL for the provision of the synchrotron radiation facilities. We thank  P. Ohresser  and  L. Joly  for assistance in using the DEIMOS beamline (project  20201244 ).
Several Natural Hybrid Proteins Contain a Ferredoxin-Thioredoxin Reductase-like Domain Fused to Redox Active Domains The existence of hybrid proteins in specific organisms or phyla is often synonymous with the functional association in organisms in which the constituting protein domains are expressed as separate proteins. We have interrogated the pfam, CDART and STRING databases using the respective family accession codes (PF02943, cl01977, COG4802) specific to the FTR/FDR family to obtain a detailed view of the associated protein domains. Protein sequences corresponding to FTR/FDR alone were clearly predominant both in photosynthetic and non-photosynthetic organisms, but we have noticed the existence of various natural fusion proteins in several bacteria and archaea. Although there were some-times differences in annotations and number of sequences, all these databases reported the existence of fusion proteins between FDR and a rhodanese domain (FDR-RHD), between FDR and a RBX or rubrerythrin domain either at the N-or C-terminal side, and between glutaredoxin-like or thioredoxin-like proteins and FDR (GRX-FDR or TRX-FDR) (Figure  1a ).
Additional evidence about the functional relationship between these protein domains come from the gene clustering that is also visible between FDR and members of these three gene families in some organisms. The FDR-RHD fusions are mostly present in the epsilon proteobacteria class; in the Campylobacterale and Nautiliale orders, the FDR-RBX fusions in archaea of the Euryarcheota phylum and in bacteria of the Chloroflexi and Spirochaete phyla, the TRX-FDR fusions in archaea of the Euryarcheota phylum and in some unclassified Parcubacteria and Candidatus bacterial groups and the GRX-FDR fusions in the delta proteobacteria class in the Desulfobacterale order. By interrogating previous databases and the JGI-Integrated microbial genomes and microbiomes portal, we ended up with 12 GRX-FDR sequences, 10 in Desulfobacterales but also 2 in Nitrospira species (Figure  1b ).
While this gives credence to the possibility that RBX from D. psychrophila can serve for relaying electrons, the question of the electron source remains. It is possible that the FDX identified in D. psychrophila play this role since a [4Fe-4S]-containing FDX from M. acetivorans proved to be active with MaFDR2  [11]. Another possibility is that reduction is performed by one of the numerous flavin-dependent oxidoreductases encoded by the D. psychrophila genome. All proposed ternary complexes are dimers of ternary complexes. In (a), the crystal structure of the plant FDX-FTR-TRX-f is presented (PDB ID 2pvo)  [5]. In (b), DpFDR and MaFDR protomers were superimposed to propose a position of the rubredoxin protein in the D. psychrophila RBX-GRX-FDR complex. The model structure of the D. psychrophila RBX protein (GenBanK ID CAG37642) was generated using ColabFold  [32].
In (c) DpFDR and MaFDR protomers were superimposed to propose a position of the methanoredoxin enzyme in M. acetivorans RBX-FDR-MRX complex. The crystal structure of MRX from M. acetivorans (PDB ID 5cax) was used in the RBX-FDR-MRX complex. In all figures, the [2Fe-2S] cluster (or Fe atom) of FDX (or RBX), the [4Fe-4S] cluster of FTR (or FDR) and the active-site cysteines of TRX (or GRX or MRX) are shown to highlight the alignment of the redox centers in the ternary complexes. The polypeptide chains are shown as cartoon ribbons, the cysteine side chains as sticks and the iron atoms and clusters as CPK spheres. Regarding the electron acceptor, the comparison of the FTR-TRX heterocomplex and the DpGRX-FDR1 homodimer shows that the mode of assembly is globally similar. However, when superimposing SynFTRc with the DpFDR domain, the TRX and GRX domains do not overlap perfectly.
Crystallography The selenomethionylated form of DpGRX-FDR1 was crystallized using the microbatch under oil method at 4 • C. The protein (7 mg mL -1 in 30 mM Tris-HCl pH 8. 0) was crystallized by mixing 1 µL of protein solution and 1 µL of crystallization solution (JBScreen Classic condition JBS6 B2 containing a mixture of 30% MPD, 10% PEG4000, and 0. 1 M imidazole-HCl pH 8; Jena Bioscience, Inc. , Jena, Germany). Single crystals were flash-cooled in liquid nitrogen using a mixture of the crystallization condition and 20% glycerol as cryoprotectant. A synchrotron data set (beamline PROXIMA-1, SOLEIL, St. Aubin, France) was collected at 100 K to 2. 10 Å resolution at the selenium peak (0. 97911 Å). The data were processed with XDS  [33]. The structure was determined by the Se single-wavelength anomalous dispersion (SAD) phasing method.
Sequence Analysis and 3D Structure Modelling Protein domain analysis was performed by interrogating the pfam (http://pfam. xfam. org/, accessed on 30 November 2021) and CDART (https://www. ncbi. nlm. nih. gov/ Structure/lexington/lexington. cgi, accessed on 30 November 2021) databases. Starting from the DpGRX-FDR1 sequence, other sequences were retrieved by blastP analyses either from the Genbank database or from the JGI-Integrated microbial genomes and microbiomes portal (https://img. jgi. doe. gov/, accessed on 30 November 2021). Regular amino acid sequence alignments were performed using ClustalOmega, whereas structurebased sequence alignments were generated with mTM-align. The model structure of the RBX protein from D. psychrophila (GenBanK ID CAG37642) was generated ab initio with ColabFold server  [32].
Values in parentheses refer to the outer resolution shell; b R meas = ∑ hkl n n-1 ∑ n i=1 I i (hkl) -I(hkl) / ∑ hkl ∑ n i=1 I i (hkl); c Percentage of correlation between intensities from random half-datasets; d Friedel pairs were treated as different reflections during the scaling and merging procedure; e Mean anomalous difference in units of its estimated standard deviation (|F(+)-F(-)|/Sigma).
Acknowledgments: The authors appreciated the access to the " Plateforme de mesures de diffraction X" of the Université de Lorraine. The authors thank staffs for beam time and help during data collection on Proxima1 beamline at SOLEIL synchrotron (Gif-sur-Yvette, France) and on FIP-BM30A beamline at the  ESRF (Grenoble, France). They also thank  Michael K. Johnson  and  Tamanna Azam (Univ. of Georgia, USA)  for technical and scientific exchanges.
a Values in parentheses refer to the outer resolution shell; b R meas = ∑ hkl n n-1 ∑ n i=1 I i (hkl) -I(hkl) / ∑ hkl ∑ n i=1 I i (hkl); c Percentage of correlation between intensities from random half-datasets; d Friedel pairs were treated as different reflections during the scaling and merging procedure; e Mean anomalous difference in units of its estimated standard deviation (|F(+)-F(-)|/Sigma).
VLA We conducted VLA observations of H-MM1 on 2020 January 9, 12, 14, and 18 in the D-array configuration  PI: Pineda). We used the high-frequency K-band receiver and configured the WIDAR correlator to observe the NH 3 (1,1) and (2,2) lines with 8 and 4 MHz bandwidth windows, respectively. Each window has a channel separation of 5. 208 kHz (≈0. 065 km s -1 ). The quasar 3C 286 is used as the flux calibrator, J1256-0547 as the bandpass calibrator, and J1625-2527 as the phase calibrator. The calibration was performed using the VLA pipeline with the Common Astronomy Software Applications package (CASA) version 5. 6. 2-2 (McMullin et al. 2007 ). This included Hanning smoothing, and therefore the effective spectral resolution is 0. 13 km s -1. The imaging used the tclean command with natural weighting and uvtaper to increase the signal-to-noise ratio, a restoring beam of 6″, and using the multiscale clean technique (with scales 0″, 6″, 18″, and 54″ and a smallscalebias parameter of 0).
The optical density (OD) of each well was read at 540 nm. The results obtained for wells treated with the test compounds were compared to those of untreated control wells (100% viability) and converted to percentage values. The mean OD value of blank wells (containing only neutral red desorbed solution) was subtracted from the mean OD value of three treated wells (dilutions of the test material, positive control or HBSS). The percentages of cell viability were calculated as: Viability (%) = (Mean OD of test wells-mean OD of blanks) × 100 / (Mean OD of negative controlmean OD of blanks) The concentration of the test substances causing a 50% release of neutral red as compared to the control culture was calculated by non-linear regression analysis using software Phototox Version 2. 0.
Acknowledgments: The authors would like to thank the  Drug Discovery Unit at the University of Dundee  for generating the Trypanosoma cruzi potency data. This work was supported by the  CNRS  ( Centre National de la Recherche Scientifique ) and  Aix-Marseille Université. The authors thank  V. Remusat  for NMR spectra recording and the Spectropole team for various analytical measurements.
Comparison between EG-OFET and ICP-MS. For the sake of comparison, measurements were carried out in parallel with EG-OFET and ICP-MS (Induction Coupled Plasma-Mass Spectrometry), the most sensitive and commonly used technic for measuring metallic ions quantities in complexed solutions. Fig. 2E  compares the performances of both technics using the same set of Cs + solutions diluted in 0. 15 M PBS. The variations of the threshold voltage ΔVth measured with EG-OFET (blue circles) and the Cs + concentration measured by ICP-MS (red circles) are displayed in Figure  2E. The results evidence the complementarity of the two technics with an overlap of detection efficiency within 10 -2 and 5×10 -1 ppb range. Below, ICP-MS is not sensitive and the limit of detection is in agreement with data reported in the literature  [9].
ACKNOWLEDGEMENTS This research was performed under the framework of the  Strategic International Collaborative Research Program (SICORP)  supported by the  Japan Science and Technology Agency (JST)  and  L'Agence Nationale de la Recherche (ANR)  under project  N°ANR-16-JTIC-0003-01 , and was supported by the  World Premier International Center (WPI)  for  Materials Nanoarchitectonics (MANA)  of the  National Institute for Materials Science (NIMS) ,  Tsukuba. APPENDIX A.
0  (1)  , which is in fact the lowest value reported for such kind of dicationic species with a Pd 2 S 2 core (see the Database survey section). This results in a rather short Pd1-Pd2 distance of 2. 8425 (7) A ˚, which is significantly shorter than the sum of van der Waals radii (4. 10 A ˚;  Batsanov et al. , 2001)  and exceeds the sum of the covalent radii (2. 78 A ˚;  Cordero et al. , 2008 ) by only 2%.
Database survey To the best of our knowledge, structures of quinoline-based PNSPd dicationic dimers as described herein have not been reported previously. A structure survey was carried out in the Cambridge Structural Database (CSD version 5. 42, update of November 2020;  Groom et al. , 2016). It revealed 28 hits for dicationic dimers with a Pd 2 S 2 core, of which ten can be compared with the title compound as they feature the sulfur atoms embedded in a chelating ligand [refcodes CUYLIT  (Kouno et al. , 2015) , NORGEG  (Albinati et al. , 1997) , NOXVAZ  (Chen et al. 2015) , POTMUG  (Kersting, 1998) , QOCCUG  (Su et al. , 2000) , SELGUL  (Leung et al. , 1998) , TEGWUY  (Cabeza et al. , 2006) , TIXLOE  (Mane et al. , 2019) , XAHBUI (Nayan  Sharma et al. , 2015) , XULYUZ  (Azizpoor Fard et al.
However, the respective intensities of the bent section increase substantially over those of the straight counterpart, indicating possible enhancement of the stretching of the triazolate ligand. This phenomenon could arise from the weakening of the C-H•••π interactions under stress, which partly liberates the two H atoms and increases the vibrational freedom of their neighboring two C atoms in the triazolate ring, hence giving rise to enhanced C-C and C-N vibration intensities  44. This is consistent with the partial loss of the long-range structural order explained above. To further explore the changes in the bonding characteristics during such deformation, the crystal structures under different tensile strains (0, 2, and 8% tensile strains) were calculated using the LOBSTER code  45. The electron localization function (ELF) was used to quantify the electronic localization states at different regions.
Single-crystal X-ray diffraction (SC-XRD) A good single crystal was selected to perform the SC-XRD on a Rigaku XtaLAB MM007 CCD diffractometer (Mo Kα λ = 0. 71073 Å). Data collection and structural refinement were performed using the Rigaku CrysAlisPro and Olex2 software package  49, 50. The variable temperature SC-XRD experiments were performed in the temperature range from 100 to 400 K at a 25 K interval. The thermal expansion coefficients were calculated using the PASCal software  51  based on the cell parameters at different temperatures.
Laboratory micro-focus XRD The lab micro-focus X-ray diffraction was measured using a Rigaku XtaLAB MM007 CCD diffractometer (Cu Kα, λ = 1. 54056 Å) with a focal spot size of ~70 × 70 μm 2. A carefully bent Cu-Trz crystal, with a length of ~1 mm and a width of ~100 μm, was measured with an incident X-ray beam normal to the bending plane. The data collections were set with an exposure time of 0. 5 s, the theta range of 6-73°and the cell parameters were refined using the Olex2 software package.
Synchrotron micro-focus XRD X-ray diffraction measurements with a micro-ray beam of 2 × 4 μm 2 were performed in the ID15B beamline (λ = 0. 41005 Å), the European Synchrotron Radiation Facility. The X-ray beam was incident normal to the bending plane, and the ω range and the exposure time were set as ±10°, 2. 5 s, respectively. The diffraction images were collected using the Eiger2 9 M CdTe detector. The measured crystal was moved by 10 μm from the inner regions to the outer regions and parallel experiments were repeated three times. The lattice parameters were refined with measured images using the UnitCell software  52.
Density functional theory (DFT) calculations All of our DFT calculations were performed as implemented in the Vienna Ab initio Simulation Package (VASP) with a plane-wave cutoff of 520 eV  57  and the projector augmented wave (PAW) 58 pseudopotentials were employed. LDA was used as the exchange-correlation energy functional to optimize the atomic positions and lattice parameters until the total energy converged to within 10 -8 eV and the residual force on each atom was less than 0. 01 eV/Å. DFT-D3 Grimme correlation was adopted to account for dispersion effects. The Brillouin zone integration was used with the 3 × 2 × 3 k-point mesh sampling scheme of the Monkhorst-Pack for geometry optimization and the calculations of elastic constants. The elastic constants were calculated by using Stress-Strain Method  59  and the number of strains was set to 7.
The Gaussian smearing method was used for self-consistent fields and band structure calculations, and the tetrahedron method with Blochl corrections was used for PDOS calculations. The calculations of biaxial strain were achieved by multiplying the a and c unit vectors by 1. 02 (1. 08) and fixing them, while the b unit vector and ionic positions were able to relax (user-modified VASP version). The crystal orbital Hamilton population (COHP) and integrated COHP (iCOHP) were calculated using the LOBSTER code  60  to analyze the electronic and bonding state in Cu-Trz. Noting that, the negative COHP (i. e. , -COHP) and the positive COHP were corresponding to the bonding interactions and anti-bonding interactions, respectively. Furthermore, the projection parameters were set as C 2p 2 s; Cu-3d 4 s; H 1 s; N-2p 2 s.
Acknowledgements We acknowledge the financial support from the  National Natural Science Foundation of China  (Nos. 21975132 ,  22035003 , and  21991143 ) and the  Fundamental Research Funds for the Central Universities  (No. 63196006 ). The high-pressure powder X-ray diffraction measurements were performed at beamline  4W2 ,  Beijing Synchrotron Radiation Facility (BSRF). We also acknowledge the  European Synchrotron Radiation Facility  for the provision of synchrotron radiation facilities of the micro-Xray diffraction measurements and  Susanne Müller  from  University of Münster  of for experimental support.
How are molecules linked to each other in complex systems? In a proof-of-concept study, we have developed the method mol2net (https://zenodo. org/record/7025094) to generate and analyze the molecular network of complex astrochemical data (from high-resolution Orbitrap MS 1 analysis of H 2 O:CH 3 OH:NH 3 interstellar ice analogs) in a data-driven and unsupervised manner, without any prior knowledge about chemical reactions. The molecular network is clustered according to the initial NH 3 content and unlocked HCN, NH 3 , and H 2 O as spatially resolved key transformations. In comparison with the PubChem database, four subsets were annotated: (i) saturated C-backbone molecules without N, (ii) saturated N-backbone molecules, (iii) unsaturated C-backbone molecules without N, and (iv) unsaturated N-backbone molecules.
g. , gas-phase vs solidstate-mediated reactions). In other words, current reaction network analysis depends on prior knowledge about the individual reactions. 22 n this proof-of-concept study, we developed the method mol2net 24 that has analyzed the interactions of many tens of thousands of different chemical compounds. We applied datadriven graph-based network analysis to astrochemical data as an example for complex chemical systems. A previously welldescribed data set of interstellar ice analogs from highresolution Orbitrap MS 1 data (without fragmentation information, no MS n data required) was used  [23] [24] [25] [26] [27]  that allowed for validation of this novel method. This data set represents 15 different H 2 O:CH 3 OH:NH 3 ice samples (3:1:0. 2, 3:1:1, 3:1:5, and 10:1:1) that are grouped into three categories: (i) NH 3 content, (ii) H 2 O content, and (iii) additional physical processes (over-irradiation) of the formed residue.
The molecular network was generated by mass difference matching  [28] [29] [30]  of 3270 CHNO molecular formulas (between 199 and 365 amu, atomic mass unit, nodes in the network) with a set of in silico transformations (edges in the network). We want to highlight that no prior knowledge about chemical reactions (e. g. , reaction rates) was required. In contrast to the previous studies,  26, 27  we have here not only characterized the compounds independently but we also put emphasis on their interconnectedness by discussing (i) the clustering of the molecular network, (ii) the key transformations, (iii) the subnetworks and PubChem database unlock structural information, and (iv) the annotation of complex chemical spaces.