cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.26165/juelich-data/tobxwp
title: Replication Data and Code for: 'Machine learning isotropic g values of radical polymers'

description: This data repository contains the data sets and python scripts associated with the manuscript 'Machine learning isotropic g values of radical polymers '. Electron paramagnetic resonance measurements allow for obtaining experimental g values of radical polymers. Analogous to chemical shifts, g values give insight into the identity and environment of the paramagnetic center. In this work, Machine learning based prediction of g values is explored as a viable alternative to computationally expensive density functional theory (DFT) methods. Description of folder contents (switch to tree view): Datasets : Contains PTMA polymer structures from TR, TE-1, and TE-2 data sets transformed using a molecular descriptor (SOAP, MBTR or DAD) and corresponding DFT-calculated g values. Filenames contain 'PTMA_X' where X denotes the number of monomers which are radicals. Structure data sets have 'structure_data' in the title, DFT calculated g values have 'giso_DFT_data' in the title. The files are in .npy (NumPy) format. Models : ERT models trained on SOAP, MBTR and DAD feature vectors. Scripts : Contains scripts which can be used to predict g values from XYZ files of PTMA structures with 6 monomer units and varying radical density. The script 'prediction_functions.py' contains the functions which transform the XYZ coordinates into an appropriate feature vector which the trained model uses to predict. Description of individual functions are also given as docstrings (python documentation strings) in the code. The folder also contains additional files needed for the ERT-DAD model in .pkl format. XYZ_files : Contains atomic coordinates of PTMA structures in XYZ format. Two subfolders : WSD and TE-2 correspond to structures present in the whole structure data set and TE-2 test data set (see main text in the manuscript for details). Filenames in the folder 'XYZ_files/TE-2/PTMA-X/' are of the type 'chainlength_6ptma_Y'_Y''.xyz' where 'chainlength_6ptma' denotes the length of polymer chain (6 monomers), Y' denotes the proportion of monomers which are radicals (for instance, Y' = 50 means 3 out of 6 monomers are radicals) and Y'' denotes the order of the MD time frame. Actual time frame values of Y'' in ps is given in the manuscript. PTMA-ML.ipynb : Jupyter notebook detailing the workflow of generating the trained model. The file includes steps to load data sets, transform xyz files using molecular descriptors, optimise hyperparameters , train the model, cross validate using the training data set and evaluate the model. PTMA-ML.pdf : PTMA-ML.ipynb in PDF format. List of abbreviations : PTMA : poly(2,2,6,6-tetramethyl-1-piperidinyloxy-4-yl methacrylate) TR : Training data set TE-1 : Test data set 1 TE-2 : Test data set 2 ERT : Extremely randomized trees WSD : Whole structure data set SOAP : Smooth overlap of atomic orbitals MBTR : Many-body tensor representation DAD : Distances-Angles-Dihedrals
DOI: 10.34808/8b82-d360
title: Metabolomics

description: Wiff and Wiff2 files of untargeted metabolomics for E. coli strains (4 different experiments)
DOI: 10.6084/m9.figshare.25378702
title: Supplementary Material for: Associations of dietary factors with cutaneous melanoma: a case-control study in Greece with literature review

description: Introduction: It has been postulated that nutrition may influence the risk for cutaneous melanoma (CM); therefore, we aimed to assess the associations of food groups and individual nutrient intakes with CM in a Greek population.
Methods: In this case-control study, 151 patients with histologically confirmed CM, newly diagnosed and treated in the Oncology Department of the ‘Laikon’ University Hospital (Athens, Greece), and 151 age- and sex-matched healthy individuals residing in the Athens metropolitan area, recruited among participants for routine health examinations were included. All participants completed a questionnaire comprising anthropometric measurements, sociodemographic, lifestyle and health-related variables. A validated, semiquantitative food frequency questionnaire was used to assess average consumption of 136 food items during the 12 months preceding the onset of disease. Multivariate conditional regression models were used to derive odds ratios (ORs) with 95% confidence intervals (95% CI) regarding the association of nine food groups and seven macronutrients with CM.
Results: Statistically significant positive associations with CM were found with higher energy intake (OR: 1.67, 95% CI: 1.22-2.30) and intake of saturated fatty acids (OR: 2.28, 95% CI: 1.00-5.28), after adjusting for sun sensitivity, major depression history and alcohol intake. Inverse associations with higher intake of milk and dairy products (OR: 0.65, 95% CI: 0.48-0.88), fruits (OR: 0.68, 95% CI: 0.51-0.90), added lipids (OR: 0.65, 95% CI: 0.47-0.91) and sugars and syrups (OR: 0.70, 95% CI: 0.53-0.93), were also observed.
Conclusions: Beyond intrinsic risk factors, our results support associations of CM with multiple food groups and nutrients; if confirmed by prospective studies, these findings can add further knowledge for this fatal cancer.
DOI: 10.6084/m9.figshare.25378702.v1
title: Supplementary Material for: Associations of dietary factors with cutaneous melanoma: a case-control study in Greece with literature review

description: Introduction: It has been postulated that nutrition may influence the risk for cutaneous melanoma (CM); therefore, we aimed to assess the associations of food groups and individual nutrient intakes with CM in a Greek population.
Methods: In this case-control study, 151 patients with histologically confirmed CM, newly diagnosed and treated in the Oncology Department of the ‘Laikon’ University Hospital (Athens, Greece), and 151 age- and sex-matched healthy individuals residing in the Athens metropolitan area, recruited among participants for routine health examinations were included. All participants completed a questionnaire comprising anthropometric measurements, sociodemographic, lifestyle and health-related variables. A validated, semiquantitative food frequency questionnaire was used to assess average consumption of 136 food items during the 12 months preceding the onset of disease. Multivariate conditional regression models were used to derive odds ratios (ORs) with 95% confidence intervals (95% CI) regarding the association of nine food groups and seven macronutrients with CM.
Results: Statistically significant positive associations with CM were found with higher energy intake (OR: 1.67, 95% CI: 1.22-2.30) and intake of saturated fatty acids (OR: 2.28, 95% CI: 1.00-5.28), after adjusting for sun sensitivity, major depression history and alcohol intake. Inverse associations with higher intake of milk and dairy products (OR: 0.65, 95% CI: 0.48-0.88), fruits (OR: 0.68, 95% CI: 0.51-0.90), added lipids (OR: 0.65, 95% CI: 0.47-0.91) and sugars and syrups (OR: 0.70, 95% CI: 0.53-0.93), were also observed.
Conclusions: Beyond intrinsic risk factors, our results support associations of CM with multiple food groups and nutrients; if confirmed by prospective studies, these findings can add further knowledge for this fatal cancer.
DOI: 10.25442/hku.25378495
title: <b>Seasonal energy stores in a key marine grazer</b>

description: This is the data set in the published paper by Dytnerski et al. on the seasonal metabolic physiology, feeding and energy stores of the sea urchin <i>Diadema setosum</i> in Hong Kong. It includes environmental quality data, field survey data for the abundance (numbers and biomass) of marine algae, seasonal metabolic rates, size, gonad weight, and gonad lipid stores of <i>D. setosum</i>.
DOI: 10.25442/hku.25378495.v1
title: <b>Seasonal energy stores in a key marine grazer</b>

description: This is the data set in the published paper by Dytnerski et al. on the seasonal metabolic physiology, feeding and energy stores of the sea urchin <i>Diadema setosum</i> in Hong Kong. It includes environmental quality data, field survey data for the abundance (numbers and biomass) of marine algae, seasonal metabolic rates, size, gonad weight, and gonad lipid stores of <i>D. setosum</i>.
DOI: 10.6084/m9.figshare.25378693
title: demo datasets

description: The demo dataset for Giraffe_View.
DOI: 10.6084/m9.figshare.25378693.v1
title: demo datasets

description: The demo dataset for Giraffe_View.
DOI: 10.15151/esrf-es-1451738887
title: Exploring the local atomic and electronic structure of Zn in carbon-nitride-based nanotubes films (CNNTs) on Cu-Zn substrate by total electr

description: We recently proposed a new synthesis route to prepare a variety of carbon-nitride-based nanotubes films (CNNTs), possessing one-dimensional hollow nanostructure, high surface-to-volume ratio and abundant active sites, on Cu-Zn alloy substrate. These materials can have importan applications in photocatalysis, photonics and energy storage because of their semiconductive nature, and abundant nitrogen-metal (Zn) coordination sites. In order to investigate the growth mechanism of CNNTs and the interaction between Zn and conjugated C-N networks, X-ray absorption spectroscopy (XAS) experiments are of importance to explore the electronic structure and local coordination state of Zn species in CNNTs. The experiment is complicated by the fact that the film thikness is lower than the probing depth of X-rays at the Zn K-edge. Here, we propose to solve this problem by detecting XAS in the total electron yield mode.
DOI: 10.34740/kaggle/dsv/7813265
title: Egypt Gold Prices | Daily Updated
DOI: 10.11583/dtu.25368505
title: Input files for "Evaluation of wind farm parameterizations in the WRF model under different atmospheric stability conditions with high-resolution wake simulations".

description: Namelists, input_sounding, and turbine files required for running idealized simulations in the Weather Research and Forecasting (WRF) model (version 4.2.2) and analyzed in the manuscript "Evaluation of wind farm parameterizations in the WRF model under different atmospheric stability conditions with high-resolution wake simulations".The files are required as input for atmospheric simulations using the WRF model, available at (https://github.com/wrf-model/WRF). The input files are divided into two folders, one for the Large-Eddy Simulations (LES) runs, and another for the Planetary Boundary Layer (PBL) runs.The manuscript has been accepted by the Wind Energy Science journal.
DOI: 10.11583/dtu.25368505.v1
title: Input files for "Evaluation of wind farm parameterizations in the WRF model under different atmospheric stability conditions with high-resolution wake simulations".

description: Namelists, input_sounding, and turbine files required for running idealized simulations in the Weather Research and Forecasting (WRF) model (version 4.2.2) and analyzed in the manuscript "Evaluation of wind farm parameterizations in the WRF model under different atmospheric stability conditions with high-resolution wake simulations".The files are required as input for atmospheric simulations using the WRF model, available at (https://github.com/wrf-model/WRF). The input files are divided into two folders, one for the Large-Eddy Simulations (LES) runs, and another for the Planetary Boundary Layer (PBL) runs.The manuscript has been accepted by the Wind Energy Science journal.
DOI: 10.5281/zenodo.10803189
title: Mandariya et al. 2024

description: data file
DOI: 10.5281/zenodo.10803190
title: Mandariya et al. 2024

description: data file
DOI: 10.5281/zenodo.10729468
title: Data from: Developmental fine-tuning of MSO neurons mitigates their predisposition to contralateral sound sources

description: ABSTRACT. Having two ears enables us to localize sound sources by exploiting interaural time differences (ITDs) in sound arrival. Principal neurons of the medial superior olive (MSO) are sensitive to ITD, and each MSO neuron responds optimally to a best ITD (bITD). In many cells, especially those tuned to low sound frequencies, these bITDs correspond to ITDs for which the contralateral ear leads, and are often larger than the ecologically relevant range, defined by the ratio of the interaural distance and the speed of sound. Using in vivo recordings in gerbils, we found that shortly after hearing onset the bITDs were even more contralaterally leading than found in adult gerbils, and travel latencies for contralateral sound-evoked activity clearly exceeded those for ipsilateral sounds. During the following weeks, both these latencies and their interaural difference decreased. A computational model indicated that spike timing-dependent plasticity can underlie this fine-tuning. Our results suggest that MSO neurons start out with a strong predisposition toward contralateral sounds due to their longer neural travel distances, but that, especially in high-frequency neurons, this predisposition is subsequently mitigated by differential developmental fine-tuning of the travel latencies.

This repository includes the in vivo recordings of MSO cells in Mongolian gerbils and the code for the simulation of spike timing-dependent development. Filenames (e.g. MG211015a_U24_BINZW) indicate the recording date (MG/*YYYYMMDD/*), which gerbil (a/b), the recorded unit (U#), and the sound stimulus (BINZW: binaural zwuis with different ITDs, ClickSPL: monaural clicks with different click intensities, ClickITD: binaural click with different ITDs, DZW: double zwuis presented either binaural, ipsilateral or contralateral). Recordings with spike times and stimulus information are stored in .mat-files. Visual output of the analysis can be viewed as .fig and .pdf-files. The suffix 'EPSP' in the filename indicates the analysis of the EPSP that preceded the spike. Statistics and statistical testing is available as .xlsx-file. Code for the simulations can be found as .m-file (MATLAB R2019a).
DOI: 10.11588/data/qs478v
title: Continental subduction controls regional magma heterogeneity and distribution of porphyry deposits in post-collisional settings [Research Data]

description: This dataset contains whole-rock geochemical and mineral chemical data for ultrapotassic volcanic rocks of the Efogi Volcanic Field, Papua New Guinea. Abstract: Continental subduction is the major cause of regional heterogeneities in the lithospheric mantle and contrasting types of magmatism and mineralization in post-collisional settings. We illustrate the relation between the nature of the subducted crust and the character of magmatism for the Late Miocene New Guinea orogen, that formed by the collision of the Australian continental margin with an island arc. The bipartite nature of the subducted Australian plate margin, with Precambrian crust in the west and Phanerozoic accreted arcs in the east, is reflected in the contrasting magmatism along the suture of the orogen. The chemical signature of the subducted crust is particularly prominent in small-volume Late Miocene–Quaternary ultrapotassic rocks. In the west, ultrapotassic lavas have low εNd values (–12.6 to –20.9), indicating the recycling of ancient continental material. Conversely, high εNd values of +3.5 to +4.5 are found in ultrapotassic lavas from eastern New Guinea. This suggests recycling of juvenile continental material, similar to the orthogneisses of the Late Miocene D'Entrecasteaux ultrahigh-pressure metamorphic complex exposed further to the east. By comparison with ultrapotassic rocks from other orogenic belts, we show that crustal recycling is responsible for regionally contrasting redox conditions in the lithospheric mantle, which may explain why porphyry-type deposits are important in some regions but absent in others.
DOI: 10.5281/zenodo.10803206
title: Building block code of a CV-QKD layout design

description: Building blocks (splitters, variable attenuators, balanced photodetectors and asymmetric MZI) of a continuous variable (CV) quantum key distribution (QKD) transmitter
DOI: 10.5281/zenodo.10803207
title: Building block code of a CV-QKD layout design

description: Building blocks (splitters, variable attenuators, balanced photodetectors and asymmetric MZI) of a continuous variable (CV) quantum key distribution (QKD) transmitter
DOI: 10.6084/m9.figshare.24993970.v1
title: Synthesis, crystal structure and DFT study of 2-(3-bromophenyl)-1-(4-morpholinyl)ethanone

description: 2-(3-Bromophenyl)-1-(4-morpholinyl)ethanone belongs to one of morpholine derivatives. In this paper, 2-(3-bromophenyl)-1-(4-morpholinyl)ethanone was synthesized by a two-step synthesis method. In order to determine the structure of the target compound, FT-IR,<sup>1</sup>H NMR,<sup>13</sup>C NMR and MS were used for detection. Meanwhile, X-ray diffraction was used to detect the single crystal and obtain the crystal structure data of the target compound. The molecular crystal structure was compared with that determined by density functional theory. The frontier molecular orbitals and molecular electrostatic potential energy were used to further study the physical properties of the compounds.
DOI: 10.6084/m9.figshare.24993970
title: Synthesis, crystal structure and DFT study of 2-(3-bromophenyl)-1-(4-morpholinyl)ethanone

description: 2-(3-Bromophenyl)-1-(4-morpholinyl)ethanone belongs to one of morpholine derivatives. In this paper, 2-(3-bromophenyl)-1-(4-morpholinyl)ethanone was synthesized by a two-step synthesis method. In order to determine the structure of the target compound, FT-IR,<sup>1</sup>H NMR,<sup>13</sup>C NMR and MS were used for detection. Meanwhile, X-ray diffraction was used to detect the single crystal and obtain the crystal structure data of the target compound. The molecular crystal structure was compared with that determined by density functional theory. The frontier molecular orbitals and molecular electrostatic potential energy were used to further study the physical properties of the compounds.
DOI: 10.6084/m9.figshare.25151348.v1
title: Design, synthesis and antibacterial activity of quinazolinone derivatives containing glycosides

description: A series of novel quinazolinone derivatives containing glycosides were designed and synthesized. The biological activities test found that this series of compounds had good antibacterial activities. Among all target compounds, compounds <b>1</b> and <b>15</b> showed good antibacterial activity <i>in vitro</i> against <i>Pseudomonas syringae</i> pv. <i>actinidiae</i> (<i>Psa</i>), with an EC<sub>50</sub> value of 48.7 mg/L, 45.6 mg/L, respectively, which better than thiodiazole copper (54.6 mg/L) and zinc thiazole (49.2 mg/L). Compounds <b>15</b> and <b>23</b> showed good <i>in vitro</i> antibacterial activity against <i>Xanthomonas oryzae</i> pv. <i>oryzae</i> (<i>Xoo</i>) at a concentration of 100 mg/L, with inhibition rates of 79.3% and 77.1%, respectively, which better than thiodiazole copper (71.8%). In addition, compound <b>15</b> can cause significant deformation of cell surface.
DOI: 10.6084/m9.figshare.25151348
title: Design, synthesis and antibacterial activity of quinazolinone derivatives containing glycosides

description: A series of novel quinazolinone derivatives containing glycosides were designed and synthesized. The biological activities test found that this series of compounds had good antibacterial activities. Among all target compounds, compounds <b>1</b> and <b>15</b> showed good antibacterial activity <i>in vitro</i> against <i>Pseudomonas syringae</i> pv. <i>actinidiae</i> (<i>Psa</i>), with an EC<sub>50</sub> value of 48.7 mg/L, 45.6 mg/L, respectively, which better than thiodiazole copper (54.6 mg/L) and zinc thiazole (49.2 mg/L). Compounds <b>15</b> and <b>23</b> showed good <i>in vitro</i> antibacterial activity against <i>Xanthomonas oryzae</i> pv. <i>oryzae</i> (<i>Xoo</i>) at a concentration of 100 mg/L, with inhibition rates of 79.3% and 77.1%, respectively, which better than thiodiazole copper (71.8%). In addition, compound <b>15</b> can cause significant deformation of cell surface.
DOI: 10.5281/zenodo.10729469
title: Data from: Developmental fine-tuning of MSO neurons mitigates their predisposition to contralateral sound sources

description: ABSTRACT. Having two ears enables us to localize sound sources by exploiting interaural time differences (ITDs) in sound arrival. Principal neurons of the medial superior olive (MSO) are sensitive to ITD, and each MSO neuron responds optimally to a best ITD (bITD). In many cells, especially those tuned to low sound frequencies, these bITDs correspond to ITDs for which the contralateral ear leads, and are often larger than the ecologically relevant range, defined by the ratio of the interaural distance and the speed of sound. Using in vivo recordings in gerbils, we found that shortly after hearing onset the bITDs were even more contralaterally leading than found in adult gerbils, and travel latencies for contralateral sound-evoked activity clearly exceeded those for ipsilateral sounds. During the following weeks, both these latencies and their interaural difference decreased. A computational model indicated that spike timing-dependent plasticity can underlie this fine-tuning. Our results suggest that MSO neurons start out with a strong predisposition toward contralateral sounds due to their longer neural travel distances, but that, especially in high-frequency neurons, this predisposition is subsequently mitigated by differential developmental fine-tuning of the travel latencies.

This repository includes the in vivo recordings of MSO cells in Mongolian gerbils and the code for the simulation of spike timing-dependent development. Filenames (e.g. MG211015a_U24_BINZW) indicate the recording date (MG/*YYYYMMDD/*), which gerbil (a/b), the recorded unit (U#), and the sound stimulus (BINZW: binaural zwuis with different ITDs, ClickSPL: monaural clicks with different click intensities, ClickITD: binaural click with different ITDs, DZW: double zwuis presented either binaural, ipsilateral or contralateral). Recordings with spike times and stimulus information are stored in .mat-files. Visual output of the analysis can be viewed as .fig and .pdf-files. The suffix 'EPSP' in the filename indicates the analysis of the EPSP that preceded the spike. Statistics and statistical testing is available as .xlsx-file. Code for the simulations can be found as .m-file (MATLAB R2019a).
DOI: 10.5281/zenodo.10803226
title: CV-QKD antenna designs and simulations

description: Antenna designs and simulations for a radiofrequency channel output of an integrated photonics CV-QKD transmitter
DOI: 10.5281/zenodo.10803227
title: CV-QKD antenna designs and simulations

description: Antenna designs and simulations for a radiofrequency channel output of an integrated photonics CV-QKD transmitter
DOI: 10.6084/m9.figshare.25378768
title: sum_detail_sam_DNA1_DNA2.xlsx

description: Route of delivery is associated with neonatal gut microbiome abundancy and diversity.
DOI: 10.6084/m9.figshare.25378768.v1
title: sum_detail_sam_DNA1_DNA2.xlsx

description: Route of delivery is associated with neonatal gut microbiome abundancy and diversity.
DOI: 10.6084/m9.figshare.25378828
title: Tooth Isotope Data from the Netherlands

description: Human tooth (dentin and enamel) samples from the Netherlands.Strontium, oxygen, carbon and nitrogen isotope data.
DOI: 10.6084/m9.figshare.25377673
title: Complex crustal structure beneath the Changbaishan-Tianchi volcano revealed by receiver function imaging

description: The dataset for teleseismic waveforms and calculated receiver functions in this study.
DOI: 10.6084/m9.figshare.25377673.v2
title: Complex crustal structure beneath the Changbaishan-Tianchi volcano revealed by receiver function imaging

description: The dataset for teleseismic waveforms and calculated receiver functions in this study.
DOI: 10.6084/m9.figshare.25377673.v1
title: Complex crustal structure beneath the Changbaishan-Tianchi volcano revealed by receiver function imaging

description: The dataset for calculated receiver functions in this study.