dataesr/scientific-paragraphs-categorization huggingface dataset:
1989 ) together with Dunning's correlation consistent polarized valence triple-ζ (cc-pVTZ; Woon & Dunning 1993) method. With the optimized geometry, the electric dipole moment was calculated at the same level of theory as that for the geometrical optimization. These calculations were carried out using the MOLPRO package (version 2020. 2;  Werner et al. 2012). The values for the centrifugal distortion constants were obtained using harmonic vibrational frequency calculations, with, respectively, the second order Møller-Plesset (MP2) perturbation theory method  (Møller & Plesset 1934)  and the correlation consistent with the polarized valence triple-ζ basis set (cc-pVTZ;  Woon & Dunning 1993). These calculations were carried out using the Gaussian16 program  (Frisch et al. 2016). Table  2  shows the results obtained for C 9 N -and C 10 H -, for which the rotational and centrifugal distortion constants were scaled using the experimental/theoretical ratio obtained for the corresponding parameter of C 7 N -and C 8 H -, respectively.
Conclusions We report the detection of 15 harmonically related lines in IRC +10216 for which we derive B = 299. 8728 ± 0. 0013 MHz and D = 1. 14 ± 0. 18 Hz. The rotational constant agrees within 1σ with the value derived from a stacking statistical analysis of the GOTHAM TMC-1 data  (Remijan et al. 2023 ). These authors assign the carrier to C 10 H -. However, other species, in particular C 9 N -, could have a very similar rotational constant. We have performed high-level-of-theory ab initio calculations that yielded B(C 9 N -) = 298. 16 MHz and B(C 10 H -) = 299. 63 MHz with an expected accuracy better than 0. 1%. These calculations therefore favor C 10 H -as the carrier of the reported individual lines in IRC +10216 and of the line stacking analysis of the GOTHAM TMC-1 line survey. Chemical models nevertheless predict that both anions should be detectable in both sources.
High-resolution spectra were recorded using a concentric hemispherical analyzer with a constant pass energy value of 29. 35 eV, irradiating an analysis area of 100 µm in diameter. The binding energy was determined with a precision of ±0. 1 eV, using as reference the C 1s signal 284. 5 eV. The pressure in the analysis chamber was kept below 5-10 Pa. The SmartSoft-VP 2. 10. 4. 1 software was used for the acquisition of analysis data. A Shirley-type background was subtracted from the signals. The spectra that were recorded were analyzed with Gauss-Lorentz-type curves to determine, with greater precision, the binding energy of the atomic levels of the different elements. Atomic concentration percentages of the characteristic elements were determined considering the corresponding area sensitivity factor for the different measured spectral regions.
Acknowledgements A. G. -S. and A. J. acknowledge financial support from the  Spanish government  Project  PID 2019-1071586B-IOO  and the  Catalan government  ( 2021 SGR 00449 ). A. G. -S. acknowledges scholarships from the  MOBLILEX U Lille program  and from the  Santander  bank. PL-A acknowledge the  Spanish Ministerio de Economía y.
NIR Measurements NIR absorbance spectra were measured on moisture stabilized wood samples with a portable MicroNIR VIAVI 1700 spectrometer (Viavi Solution-Milpitas, CA). Heartwood and sapwood NIR spectra measurements  (Fig 2[b] ) were made in diffuse reflection mode from 900 to 1700 nm. Each measurement was an average of 100 scans and the integration time was set to 10 ms. A Spectralon (99% reflectance) was used as reference background. NIR measurements were made on the transversal face for wood blocks, whereas they were made on unidentified face for wood cores since it was difficult to detect the wood ligneous plane. Three spectra were collected radially from pith to bark for the sapwood and heartwood of each sample (n 5 420) and then averaged (n 5 140). These averaged spectra were divided in four spectral datasets (Table  2 ) according to sample form (block or core) and wood type (sapwood or heartwood).
Principal Component Analysis Principal Component Analysis (PCA) was carried out separately on each of the four preprocessed datasets (Table  2 ) to evaluate the clustering of spectral data X ðn3113Þ and their variation in the space defined by the Principal Components (PCs) according to the qualitative variables Y ðn33Þ , the corresponding Dalbergia species. Outlier spectra were identified and removed on the basis of the Hotelling distance (T 2 ) and the PCA residuals (Q)  (Eriksson et al 2013)  before the calibration of PLSDA models.
Partial Least Square Discriminant Analysis The spectra were divided randomly into two datasets, 75% for training and 25% for validation, with the same proportionality of number of samples per species (Table  2 ). The PLSDA method was used based on the Non-Linear Iterative Partial Least Squares (NIPALS) algorithm for calibration  (Wold et al 2001). Four PLSDA models were calibrated (Table  2 ): one model per combination of wood type (heartwood or sapwood) and sample form (wood block and core). Each PLSDA model was calibrated with 20 Discriminant Variables (DVs). Due to the small number of available samples, Leave-One-OutCross-Validation (LOOCV) on the training datasets was used to select the best preprocessing methods and the optimal number of DVs    (Bertrand 2005). All data processing was performed using Chemflow  (Rossard et al 2020).
The four most accurate PLSDA models according to wood type and sample form, which result from the optimal number of DVs and the best preprocessing methods were tested on the corresponding validation datasets. The classification results were shown in a confusion matrix Y, which is a k order square matrix generated by each discrimination model, where k is the number of species to be discriminated. The confusion matrix of each four models showed the predicted classes of the validation samples compared with their reference classes. A sample i is correctly classified if its predicted class ŷ in the confusion matrix corresponds to its reference class y. The performance of each model was evaluated by precision, recall, and accuracy metrics defined as follows: Precision 5 TP TP 1 FP : (1) Recall 5 TP TP 1 FN : (2) Accuracy 5 TP 1 TN TP 1 TN 1 FP 1 FN : (3) Where TP, FN, TN, and FP are respectively the number of true positives, false negatives, true negatives, and false positives.
Blocks spectra show higher absorption than cores spectra in the second harmonic region, regardless of the species or wood part. Absorption peaks at the vicinity of 1410, 1180, and 1350 nm regions  ) that are more important for blocks than cores. Core spectra were also noisier than blocks spectra, especially before 1100 nm. pervillei, whose separation was significant. One sample of D. chlorocarpa was removed from the dataset because it had a high T 2 distance compared with the overall blocks' spectra (Table  2 ).
Due to its rapidity and portability, the availability of handheld NIR Spectrometer for forest law enforcement officers and custom officials is of crucial interest to support CITES in the management and sustainable trade of these resources. In-depth research on the external variables, which affect the performance of the models for on-field identification, must also be carried out to understand the accuracy limits of NIR Spectroscopy to use the tool to fight against illicit trafficking of the valuable wood species of Madagascar. Taxonomic clarification of Madagascar's Dalbergia with the objective of establishing a stable reference database must also be pursued.
ACKNOWLEDGMENT Authors would like to thank the Missouri Botanical Garden of Madagascar (MBG), the Savaivo and Biodev Madagascar consulting firms for their support in the field work, the MBG-Madagascar and the National Museum of Natural History Paris (MNHN) for taxonomic identification, the laboratory of wood and plant anatomy (LABAP) at the Plant Biology and Ecology (MBEV) department of the Faculty of Sciences of the University of Antananarivo for providing wood blocks and some wood core samples, the Ministry of Environment and Sustainable Development (MEDD) for having enabled the implementation of this study and for their support in the administrative procedures.
Equipment X-ray diffraction (XRD) patterns of powdered samples were recorded in a D8 Discover Bruker diffractometer (Karlsruhe, Germany) using Cu Kα radiation (1. 5406 Å), 40 kV, 30 mA and Lynxeye detector (192 segments). Data were collected in the (2θ) 3. 0-70 • range and using a scan step of 0. 02 • (2θ)/0. 5 s. The atomic PDF was obtained from X-ray total scattering data collected on a PANalytical Empyrean diffractometer equipped with a solid-state GaliPIX3D detector, a focusing X-ray multilayer mirror, and an Ag anticathode (Kα 1 = 0. 5594 Å, Kα 2 = 0. 5638 Å). Powder samples were mounted in glass capillaries of 0. 7 mm diameter. An empty capillary of the same type was measured in the same way for background subtraction. Data were recorded over the range 1 < 2θ < 145 • , which corresponds to an accessible maximum value for the scattering vector Q max of 21.
X-ray Diffraction Data Processing The unit cell parameters for Zn 2 Al-NAC55 were determined from the full pattern matching refinement (Le Bail method) of X-ray diffraction patterns assuming R-3m space group and using Fullprof suite program  [66]. The Patterson map was calculated using GFourier program  [67]  by employing the observed structure factors Fobs extracted from profile matching and plotted in the form of contour plots summed from 0 to 1 along the a/b-axis. The program HighScore Plus software provided by PANalytical Corporation was used for converting total X-ray scattering data to an atomic pair distribution function PDF of G(r). Fourier transforms of the reduced structure functions S(Q) were truncated at 21 Å -1. The bulk chemical composition [Zn 2. 04 Al(OH) 6. 08 ](C 5 H 7 NO 3 S) 0.
1 Å  [71] , i. e. , a very close value to that one applied during the synthesis (a nominal Zn/Al value equal to 2). The good crystallinity of the Zn2Al-NAC55 sample, as well as the absence o crystalline impurities, allowed us to perform a whole diffraction pattern profile refinement (Figure  3 ). The obtained data were consistent with R-3m space group which is often reported for LDH materials  [35]. An interlayer distance of d = 16. 38 Å was deduced from the value of the c parameter of the hexagonal cell. Additionally, the value obtained for the cell parameter a = 3. 066 Å indicated a Zn/Al molar ratio of 2. 1 Å  [71] , i. e. , a very close value to that one applied during the synthesis (a nominal Zn/Al value equal to 2). The Patterson map was also calculated by considering all the integrated intensities extracted from the Le Bail fitting.
Considering that NAC is readily soluble in water in its neutral form (solubility equal to 100 mg mL -1 )  [28] , the obtained data suggest a modified release profile by intercalation process in a layered structure. The S1 method agitation process favors sink conditions and allows a higher release when compared to S2 method. Mathematical models were applied to the release data to shed light on the delivery mechanism and evaluate the role of the medium agitation. release data to shed light on the delivery mechanism and evaluate the role of the medium agitation. The concentrations of cations in the solutions after the end of the experiment were quantified to verify if there was leaching of the metal cations from the DDS material. After 96 h of testing applying S1 and S2 methods, the concentrations of zinc cations were 0.
T50 is about 154 and 565 h for the S1 and S2 methods, respectively, while T90 is approximately 453 and 1854 h. According to the values of T50 and T90, the DDS allows a prolonged release, with even NAC showing high solubility. Then, the kinetics data indicated a controlled, constant, and slow-release behavior of the drug from LDH-based DDS that can provide dose maintenance, allowing the achievement of the desired drug concentration in a target tissue. Figure  12  shows the Raman spectra of the stratigraphic analysis obtained from the points (R1) to (R3) of the tablets after 96 h. To verify the changes in the internal regions of the tablet after the release experiment, spectra were obtained in regions of its meridional section. In the external region, the spectra of the tablets showed an intensification of the band around 973 cm -1 in relation to the other ones.
These results, together with chemical and thermal analysis, allowed the proposition of the chemical formula of the Zn2Al-NAC55 DDS, whose loading capacity was equal to 27. 3% in mass. The in vitro release of NAC from the Zn2Al-LDH carrier with and without agitation was 35. 6 ± 0. 7% and 20. 3 ± 0. 1%, respectively, after 96 h in SBF medium. The release profile fits the Hixson-Crowell and Higuchi kinetic models for the S1 and S2 methods, respectively. Kinetics data indicated that NAC is released from the Zn2Al LDH in a controlled, mostly constant, and slow mode, contrasting with the free drug, which has high solubility in water. Raman spectra along the cross section of the Zn2Al-NAC tablets recorded after the release assays allowed the elucidation of the release process, driven by ion diffusion and preservation of LDH structural integrity The LDH carrier containing the antioxidant NAC may be of interest in the pharmaceutical and medical fields as an implantable DDS material for tissue engineering because of its controlled and slow-release properties highlighted in this work, as well as the biological activity of NAC and zinc ions in tissue repair.
These results, together with chemical and thermal analysis, allowed the proposition of the chemical formula of the Zn 2 Al-NAC55 DDS, whose loading capacity was equal to 27. 3% in mass. The in vitro release of NAC from the Zn 2 Al-LDH carrier with and without agitation was 35. 6 ± 0. 7% and 20. 3 ± 0. 1%, respectively, after 96 h in SBF medium. The release profile fits the Hixson-Crowell and Higuchi kinetic models for the S1 and S2 methods, respectively. Kinetics data indicated that NAC is released from the Zn 2 Al LDH in a controlled, mostly constant, and slow mode, contrasting with the free drug, which has high solubility in water. Raman spectra along the cross section of the Zn 2 Al-NAC tablets recorded after the release assays allowed the elucidation of the release process, driven by ion diffusion and preservation of LDH structural integrity The LDH carrier containing the antioxidant NAC may be of interest in the pharmaceutical and medical fields as an implantable DDS material for tissue engineering because of its controlled and slow-release properties highlighted in this work, as well as the biological activity of NAC and zinc ions in tissue repair.
Observations We conducted multiwavelength observations to characterize SW1ʼs chemistry during its brightest outburst in a decade. We chose near-infrared and millimeter wavelength observations for their highly complementary nature: APEX/nFLASH230 sampled CO (J = 2-1), H 2 CO (J Ka,Kc = 3 0,3 -2 0,2 , J Ka,Kc = 3 1,2 -2 1,1 ), CH 3 OH (J K = 5 0 -4 0 A + ), and CS (J = 5-4) emissions at high spectral resolution to derive detailed coma kinematics, and IRTF sampled multiple rovibrational transitions of CO to measure coma rotational temperature while also characterizing abundances of the symmetric hydrocarbons CH 4 and C 2 H 6 , along with CH 3 OH and OCS. Table  1  provides an observing log, and we detail our observations and data reduction procedures for each observatory in turn.
The weather (average precipitable water vapor at zenith, PWV) was fair (5, 4. 5, and 1. 5 mm, on October 6, 7, and April 3, respectively). Pointing and focus scans were obtained with the Mira variable o Ceti. Flux calibration scans were carried out regularly throughout the night using o Ceti and the evolved star CRL 618. We reduced the data using the GILDAS/CLASS software package. 12  We subtracted first-order polynomial fits to line-free spectral regions near each targeted transition to remove the continuum, converted the spectra to velocity space in the cometocentric rest frame, and placed the fluxes onto the main beam scale using main beam efficiencies cataloged on the APEX website 13  near our observation dates: η MB = 0. 78 and 0. 81 in October and April, respectively.
2022 ) when modeling CO outgassing. We are unaware of any CH 3 OH-CO, CS-CO, or H 2 CO-CO collisional rates available in the literature, so we assumed that they were the same as CH 3 OH-H 2  (Rabli & Flower 2010) , CS-H 2  (Denis-Alpizar et al. 2018) , and H 2 CO-H 2  (Wiesenfeld & Faure 2013) , respectively, taken from the LAMDA database  (Schöier et al. 2005)  when calculating 3σ upper limits for each molecule. These X-H 2 collisional rates are the only approximation to collisions of CH 3 OH, CS, and H 2 CO with coma neutrals available, and detailed quantum mechanical calculations of X-CO collisional rates for these species is beyond the scope of this study. Photodissociation rates for all molecules were adopted from  Huebner & Mukherjee (2015)  with the Notes. IRTF/iSHELL Observations. r H , Δ, and dΔ/dt are the heliocentric distance, geocentric distance, and geocentric velocity, respectively, of SW1 at the time of observations.
Acknowledgments Data for this study were obtained at the  NASA Infrared Telescope (IRTF) , operated by the  University of Hawaii  under contract  NNH14CK55B  with the  National Aeronautics and Space Administration. We are most fortunate to the have the opportunity to conduct observations from Maunakea, and recognize the very significant cultural role and reverence that the summit of Maunakea has always had within the indigenous community. This publication is based on data acquired with the Atacama Pathfinder Experiment (APEX) under program  ID O-0108. F-0323A  and  O-0109. F -9308A. APEX is a collaboration between the  Max-Planck-Institut fur Radioastronomie , the  European Southern Observatory , and the  Onsala Space Observatory. Swedish observations on APEX are supported through  Swedish Research Council  grant No  2017-00648.
Thus, equation (  57 ) can be easily solved, for example, with the solver fzero in MATLAB. The values of A p and G p are obtained from G p = G in -β g B p p and A p = β a B p p. We also need the value of G c , the glucose concentration associated with the equilibrium E c given by Proposition 2. Let D c be given by Proposition 2. If D < D c , then G c is the unique solution of (1-Y h/c ) f c (G, 0)-k deg -D = 0. This equation is easily solved explicitly. If D ≥ D c , we will take G c as G in. This is useful to distinguish the cases (b) and (c) in Theorem 1 (see Remark 7).
C Algorithm to solve the MOP Problem (  15 ) is solved numerically with the interior point algorithm implemented in the toolbox fmincon of MATLAB  (Byrd et al. 1999 ). To use fmincon, the objective function must be continuous on the feasible region, which must be defined through equalities and non-strict inequalities. In the following, we adapt (15) to use fmincon. Following Theorem 1, the set defined in Sect. 4 can be described such that each element v = (Y h/ p , Y h/c , D) on satisfies D < D p , D > D a , D < (1 -Y h/c ) f c (G p , A p ) -k deg , D < (1 -Y h/ p ) f p (G c , 0) -k deg , Y h/ p , Y h/c ∈ [0, 1], (59) where D a , D p , G p , and A p are given by Proposition 1, D c and A c are given by Proposition 2, and G c is given by (13). We define the set ¯ such that each element v = (Y h/ p , Y h/c , D) on ¯ satisfies D ≤ D p , D ≥ D a , D ≤ (1 -Y h/c ) f c (G p , A p ) -k deg , D ≤ (1 -Y h/ p ) f p (G c , 0) -k deg , Y h/ p , Y h/c ∈ [0, 1].
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Acknowledgements This work was supported by the  INRIA (IPL CoSy)  and by the  ANR  projects  Maximic  ( ANR-11-LABX-0028-01 ) and  Ctrl-AB  ( ANR-20-CE45-0014 ). Additional support for  Carlos Martínez  was provided by the  European Union within ESIF  in the framework of the  Operational Programme "Research, Development and Education"  ( CZ. 02. 2. 69/0. 0/ 0. 0/18_053/0016982 ).
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Apparatus and materials Deionized water used in all experiments was purified using a Direct-Q3 UV purification system (Millipore, Milford, MA, USA). Conductivity and pH values of buffers and solutions were acquired with a SevenCompact pH meter (Mettler Toledo, Schwerzenbach, Switzerland). Selections of BGE and buffer ionic strength (IS) calculations were based on simulations using the computer program Phoebus (Analis, Suarlée, Belgium). All solutions were filtered through a 0. 22 µm membrane (Millipore, Bedford, MA, USA) before use except for the BGE, which was filtered before the addition of CDs. All experiments were performed using an MDQ system (Sciex Separation, Brea, CA, USA) equipped with photodiode array detection (DAD). Data acquisition and instrument control were carried out using Karat 9.
This time was considered the polarity switching time and was then used in the PS-LVSS-chiral CZE method, making automatic the polarity switching. This polarity switching time was estimated for each newly prepared LVSS sample matrix (0. 1 mM phosphoric acid with 30% MeOH). The temperature of the capillary cartridge was maintained constant at 25 • C. Data were collected at 200 nm. The value of SEF was calculated by comparing the peak height obtained under LVSS conditions with that in the chiral CZE considering the dilution factor. The Mann-Whitney statistical test at a 95% probability was used to analyze for differences between all BGE and sample matrix comparison for LVSS development.
Two configurations of SDS addition were first investigated. In comparison to that observed by adding 25 mM SDS into the BGE (100 mM lithium phosphate, pH = 3. 5), the set-up with a plug composed of SDS in BGE that was immediately introduced after the sample injection (Figure  3A ) allowed a better peak intensity (data not shown). Different parameters were then optimized, such as the SDS concentration in the plug (5-35 mM) and the SDS plug size (1%-10% of the total capillary volume). The peak height of CJC-1293 peptide was used to evaluate the preconcentration efficiency. Figure  4A  shows the optimum SDS concentration at 15 mM, when keeping constant the SDS plug size at 5% of the capillary volume. The peak height increases when the plug size is up to 5% of the capillary volume. A lower peak height was observed when the plug size was increased and the repeatability was improved.