cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.15151/esrf-es-1085103260
title: Solution structure of nucleases from three staphylococcal species and the high temperature and salt tolerance by SAXS

description: Nuclease has important application in modern therapy biotechnologies which, however, requires salt tolerant and active at a broad range of temperature. To achieve such a “universal” nuclease, the relations between these properties and the primary sequence is needed. The aim of the project is using SAXS to determine and compare the folding/unfolding as well as monomeric/oligomeric state of three staphylococcal nucleases in dependence to increasing temperature (up to 50 oC) and NaCl concentration (up to 1M).
DOI: 10.15151/esrf-es-1084471048
title: In situ nanotomography study of polycrystalline effects on strain heterogeneity and damage nucleation under plane strain tension

description: The improvement of formability under plane strain tension of 6XXX series Al-alloys would result in the reduction of automotive CO2 emissions. The present proposal aims at understanding strain localization and damage nucleation under plane strain tension using correlative techniques. A lab DCT scan will reveal the grain structure in 3D prior to in situ nano-tomography tensile testing. During the nanotomography scanning, very small particles can be seen that allow for image correlation at high resolution inside the material and to identify strain heterogeneity up to fracture in link with the underlying grain structure. Damage nucleation and growth kinetics will be identified at very small length scales. The measured strain fields will be compared to numerical twin 3D crystal plasticity simulations.
DOI: 10.15151/esrf-es-1084472904
title: A 4D in-situ tomography study of the evolution of porosity in fluid-driven reactive systems

description: The permeability of many rocks and ores is low but can increase dramatically during fluid-rock interaction via formation of connected porosity induced by mineral replacement reactions. Such reaction-induced porosity contributes to metasomatism, metal transport and ore deposition, as well as in situ metal recovery from orebodies. Our recent work has demonstrated that reaction-induced porosity is sensitive to reaction parameters such as pore pressure and temperature, but the dynamics of reaction-induced porosity remains poorly understood. We plan to perform in situ X-ray μCT experiment (up to 190 °C, 20 MPa) to investigate the effect of pore fluid pressure, confining pressure, and temperature on the dynamics of reaction-induced porosity during the replacement of calcite by magnesite, brucite, gypsum, and anhydrite. The new knowledge should help more accurate reactive transport modelling for minerals exploration, sustainable metal extraction, and CO2-sequestration.
DOI: 10.5517/ccdc.csd.cc29c06x
title: CCDC 2125738: Experimental Crystal Structure Determination

description: Related Article: Jun Geng, Yaxuan Chen, Shuyu Xie, Hongyan Lin, Xiuli Wang|2023|Inorg.Chem.|62|5158|doi:10.1021/acs.inorgchem.2c04554
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2dzh74
title: CCDC 2233836: Experimental Crystal Structure Determination

description: Related Article: Fabio Montisci, Michelle Ernst, Piero Macchi|2023|Cryst.Growth Des.|23|2745|doi:10.1021/acs.cgd.2c01532
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2dzh85
title: CCDC 2233837: Experimental Crystal Structure Determination

description: Related Article: Fabio Montisci, Michelle Ernst, Piero Macchi|2023|Cryst.Growth Des.|23|2745|doi:10.1021/acs.cgd.2c01532
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2dzh96
title: CCDC 2233838: Experimental Crystal Structure Determination

description: Related Article: Fabio Montisci, Michelle Ernst, Piero Macchi|2023|Cryst.Growth Des.|23|2745|doi:10.1021/acs.cgd.2c01532
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2dzhb7
title: CCDC 2233839: Experimental Crystal Structure Determination

description: Related Article: Fabio Montisci, Michelle Ernst, Piero Macchi|2023|Cryst.Growth Des.|23|2745|doi:10.1021/acs.cgd.2c01532
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2dzhc8
title: CCDC 2233840: Experimental Crystal Structure Determination

description: Related Article: Fabio Montisci, Michelle Ernst, Piero Macchi|2023|Cryst.Growth Des.|23|2745|doi:10.1021/acs.cgd.2c01532
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2dzhd9
title: CCDC 2233841: Experimental Crystal Structure Determination

description: Related Article: Fabio Montisci, Michelle Ernst, Piero Macchi|2023|Cryst.Growth Des.|23|2745|doi:10.1021/acs.cgd.2c01532
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2dzhfb
title: CCDC 2233842: Experimental Crystal Structure Determination

description: Related Article: Fabio Montisci, Michelle Ernst, Piero Macchi|2023|Cryst.Growth Des.|23|2745|doi:10.1021/acs.cgd.2c01532
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2dzhgc
title: CCDC 2233843: Experimental Crystal Structure Determination

description: Related Article: Fabio Montisci, Michelle Ernst, Piero Macchi|2023|Cryst.Growth Des.|23|2745|doi:10.1021/acs.cgd.2c01532
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2dzhhd
title: CCDC 2233844: Experimental Crystal Structure Determination

description: Related Article: Fabio Montisci, Michelle Ernst, Piero Macchi|2023|Cryst.Growth Des.|23|2745|doi:10.1021/acs.cgd.2c01532
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2dzhjf
title: CCDC 2233845: Experimental Crystal Structure Determination

description: Related Article: Fabio Montisci, Michelle Ernst, Piero Macchi|2023|Cryst.Growth Des.|23|2745|doi:10.1021/acs.cgd.2c01532
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2dzr49
title: CCDC 2234081: Experimental Crystal Structure Determination

description: Related Article: Mónica Benito, Antonio Frontera, Elies Molins|2023|Cryst.Growth Des.|23|2932|doi:10.1021/acs.cgd.3c00067
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2dzr38
title: CCDC 2234080: Experimental Crystal Structure Determination

description: Related Article: Mónica Benito, Antonio Frontera, Elies Molins|2023|Cryst.Growth Des.|23|2932|doi:10.1021/acs.cgd.3c00067
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2dzr5b
title: CCDC 2234082: Experimental Crystal Structure Determination

description: Related Article: Mónica Benito, Antonio Frontera, Elies Molins|2023|Cryst.Growth Des.|23|2932|doi:10.1021/acs.cgd.3c00067
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5281/zenodo.7809839
title: An evidence base of treatment outcome for class II malocclusion

description: Datasets for all analyses for this chapter
DOI: 10.5281/zenodo.7809838
title: An evidence base of treatment outcome for class II malocclusion

description: Datasets for all analyses for this chapter
DOI: 10.6084/m9.figshare.22495741
title: Output files for A Computational Study on the Reaction Mechanism of Stereo-controlled Synthesis of b-Lactam within [2]Rotaxane

description: These are Gaussian output files for DFT calculations on the reaction mechanism of stereocontrolled synthesis of β‑lactams within [2]rotaxanes.
DOI: 10.6084/m9.figshare.22495741.v1
title: Output files for A Computational Study on the Reaction Mechanism of Stereo-controlled Synthesis of b-Lactam within [2]Rotaxane

description: These are Gaussian output files for DFT calculations on the reaction mechanism of stereocontrolled synthesis of β‑lactams within [2]rotaxanes.
DOI: 10.6084/m9.figshare.22578250
title: archived datasets.xlsx

description: <em>Empoasca onukii</em>, a small hemipteran insect, is a serious pest of tea plants. Visual cues play an important role in habitat localization of adult <em>E. onukii</em>. In this study, we found that an acute zone exists in the compound eyes of adult<em> E. onukii</em>. A structural trade-off of the compound eye ensures that <em>E. onukii</em> has low-resolution vision (approximately 0.14 cycles per degree).
DOI: 10.6084/m9.figshare.22578250.v1
title: archived datasets.xlsx

description: <em>Empoasca onukii</em>, a small hemipteran insect, is a serious pest of tea plants. Visual cues play an important role in habitat localization of adult <em>E. onukii</em>. In this study, we found that an acute zone exists in the compound eyes of adult<em> E. onukii</em>. A structural trade-off of the compound eye ensures that <em>E. onukii</em> has low-resolution vision (approximately 0.14 cycles per degree).
DOI: 10.34740/kaggle/dsv/5344429
title: Elon Musk Tweets
DOI: 10.6084/m9.figshare.22578289
title: Yield response factor (Ky) and initial growth in black pepper in a tropical environment

description: ABSTRACT Black pepper is widely produced in Brazil, though there are few studies related to its water requirements and the effects of water deficit (WD) applied under tropical conditions. The growth, sensitivity to WD, and first-year productivity of irrigated plants from the Bragantina cultivar were evaluated, employing an irrigation system with automatic management. The plants were cultivated in plastic pots installed in the field for 391 days using emitters with different flow rates (2.2 [T1], 3.3 [T2], 4.3 [T3], and 5.3 L h–1 [T4 – control]). Fresh weight of the leaves, stems, and shoots, and dry weight of the leaves, stem, roots, and shoots as well as the total dry weight of the plant, were evaluated. Productivity was determined by evaluating the grains and spikes from a single harvest. Yield results and the actual versus maximum evapotranspiration rate for the entire growing season was used for calculating the Ky coefficient. Despite 1,346 mm of rainfall, the irrigation system was activated 165 times, distributing a mean volume of 19.0 (T1), 28.5 (T2), 37.1 (T3), and 45.8 L per plant (control). All traits were negatively affected by the WD, and the Ky values obtained (from 1.72 to 2.96) indicate the high sensitivity of black pepper to WD. In general, the spikes produced with at least 81 % of the crop water demand were larger and more numerous than those subjected to inferior treatments. WD occurring during the flowering stage severely hampers the size, weight, and quality of the spikes and grains of black pepper.
DOI: 10.6084/m9.figshare.22578289.v1
title: Yield response factor (Ky) and initial growth in black pepper in a tropical environment

description: ABSTRACT Black pepper is widely produced in Brazil, though there are few studies related to its water requirements and the effects of water deficit (WD) applied under tropical conditions. The growth, sensitivity to WD, and first-year productivity of irrigated plants from the Bragantina cultivar were evaluated, employing an irrigation system with automatic management. The plants were cultivated in plastic pots installed in the field for 391 days using emitters with different flow rates (2.2 [T1], 3.3 [T2], 4.3 [T3], and 5.3 L h–1 [T4 – control]). Fresh weight of the leaves, stems, and shoots, and dry weight of the leaves, stem, roots, and shoots as well as the total dry weight of the plant, were evaluated. Productivity was determined by evaluating the grains and spikes from a single harvest. Yield results and the actual versus maximum evapotranspiration rate for the entire growing season was used for calculating the Ky coefficient. Despite 1,346 mm of rainfall, the irrigation system was activated 165 times, distributing a mean volume of 19.0 (T1), 28.5 (T2), 37.1 (T3), and 45.8 L per plant (control). All traits were negatively affected by the WD, and the Ky values obtained (from 1.72 to 2.96) indicate the high sensitivity of black pepper to WD. In general, the spikes produced with at least 81 % of the crop water demand were larger and more numerous than those subjected to inferior treatments. WD occurring during the flowering stage severely hampers the size, weight, and quality of the spikes and grains of black pepper.
DOI: 10.6084/m9.figshare.22578294
title: Mapping wood volume in seasonally dry vegetation of Caatinga in Bahia State, Brazil

description: ABSTRACT The Caatinga biome in Brazil comprises the largest and most continuous expanse of the seasonally dry tropical forest (SDTF) worldwide; nevertheless, it is among the most threatened and least studied, despite its ecological and biogeographical importance. The spatial distribution of volumetric wood stocks in the Caatinga and the relationship with environmental factors remain unknown. Therefore, this study intends to quantify and analyze the spatial distribution of wood volume as a function of environmental variables in Caatinga vegetation in Bahia State, Brazil. Volumetric estimates were obtained at the plot and fragment level. The multiple linear regression techniques were adopted, using environmental variables in the area as predictors. Spatial modeling was performed using the geostatistical kriging approach with the model residuals. The model developed presented a reasonable fit for the volume m3 ha with r2 of 0.54 and Root Mean Square Error (RMSE) of 10.9 m3 ha–1. The kriging of ordinary residuals suggested low error estimates in unsampled locations and balance in the under and overestimates of the model. The regression kriging approach provided greater detailing of the global wood volume stock map, yielding volume estimates that ranged from 0.01 to 109 m3 ha–1. Elevation, mean annual temperature, and precipitation of the driest month are strong environmental predictors for volume estimation. This information is necessary to development action plans for sustainable management and use of the Caatinga SDTF in Bahia State, Brazil.
DOI: 10.6084/m9.figshare.22578294.v1
title: Mapping wood volume in seasonally dry vegetation of Caatinga in Bahia State, Brazil

description: ABSTRACT The Caatinga biome in Brazil comprises the largest and most continuous expanse of the seasonally dry tropical forest (SDTF) worldwide; nevertheless, it is among the most threatened and least studied, despite its ecological and biogeographical importance. The spatial distribution of volumetric wood stocks in the Caatinga and the relationship with environmental factors remain unknown. Therefore, this study intends to quantify and analyze the spatial distribution of wood volume as a function of environmental variables in Caatinga vegetation in Bahia State, Brazil. Volumetric estimates were obtained at the plot and fragment level. The multiple linear regression techniques were adopted, using environmental variables in the area as predictors. Spatial modeling was performed using the geostatistical kriging approach with the model residuals. The model developed presented a reasonable fit for the volume m3 ha with r2 of 0.54 and Root Mean Square Error (RMSE) of 10.9 m3 ha–1. The kriging of ordinary residuals suggested low error estimates in unsampled locations and balance in the under and overestimates of the model. The regression kriging approach provided greater detailing of the global wood volume stock map, yielding volume estimates that ranged from 0.01 to 109 m3 ha–1. Elevation, mean annual temperature, and precipitation of the driest month are strong environmental predictors for volume estimation. This information is necessary to development action plans for sustainable management and use of the Caatinga SDTF in Bahia State, Brazil.
DOI: 10.6084/m9.figshare.22578295
title: CLASSIC HYDRAZONES AS FINGERMARK DEVELOPERS: AN EXPERIMENTAL ORGANIC CHEMISTRY PROPOSAL

description: Fingermark dusting powders are an important tool of forensic practitioners, being a first-choice process for most crime scene investigators. The development of new products is of utmost importance for forensic science. Hydrazones comprise compounds derived from ketones or aldehydes in reaction with hydrazines. These reactions are widely studied in organic chemistry because of the versatility of these compounds in organic synthesis. The study of these reactions leads to the understanding of the nucleophilicity of hydrazines, as well as the electrophilicity of aldehydes and ketones. The present work presents one proposal of experimental organic chemistry, aiming at a new application of this classic class of organic substances in forensic chemistry, specifically as a developer of latent fingermarks due to the variations of the color of the compounds, with spectra ranging in a range from 250 to 500 nm. These compounds were identified by Infrared Spectroscopy, Ultraviolet-Visible Spectroscopy and Mass Spectrometry. The development on glass surfaces demonstrated the potential application of these compounds in everyday life situations.
DOI: 10.6084/m9.figshare.22578295.v1
title: CLASSIC HYDRAZONES AS FINGERMARK DEVELOPERS: AN EXPERIMENTAL ORGANIC CHEMISTRY PROPOSAL

description: Fingermark dusting powders are an important tool of forensic practitioners, being a first-choice process for most crime scene investigators. The development of new products is of utmost importance for forensic science. Hydrazones comprise compounds derived from ketones or aldehydes in reaction with hydrazines. These reactions are widely studied in organic chemistry because of the versatility of these compounds in organic synthesis. The study of these reactions leads to the understanding of the nucleophilicity of hydrazines, as well as the electrophilicity of aldehydes and ketones. The present work presents one proposal of experimental organic chemistry, aiming at a new application of this classic class of organic substances in forensic chemistry, specifically as a developer of latent fingermarks due to the variations of the color of the compounds, with spectra ranging in a range from 250 to 500 nm. These compounds were identified by Infrared Spectroscopy, Ultraviolet-Visible Spectroscopy and Mass Spectrometry. The development on glass surfaces demonstrated the potential application of these compounds in everyday life situations.
DOI: 10.6084/m9.figshare.22578300
title: Chemical desiccants for anticipation of harvest and quality improvement of chickpea seeds

description: ABSTRACT Desiccating herbicides can promote uniformity of maturation, and early harvest and provide improvements in the physical, physiological, and sanitary seeds quality. The objective of this work was to evaluate the use of herbicides in early harvest and in the physiological quality of chickpea seeds. The experimental design was of randomized blocks with four replications, considering a complete factorial design with one control (no application) + two factors (four herbicides x three different doses): glufosinate-ammonium (200, 400 and 500 g a.i./ha); diquat (200, 400 and 500 g a.i./ha); carfentrazoneethyl (15, 30 and 37.5 g a.i./ha) and saflufenacil (49, 98 and 122.5 g a.i./ha). Saflufenacil (49 g a.i./ha) showed the lowest harvest anticipation (4 days) and a low percentage of vigor (50.25%). Glufosinate (400 g a.i./ha), was the most promising as it increased germination to 83.75% and vigor to 78.25%, in addition to promoting the anticipation of harvest by up to 17 days, while the normal cycle of the crop, observed in the control, was 154 days.