cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.5510392
title: Machine Learning Quantum Reaction Rate Constants

description: Dataset of 1,517,419 quantum reaction rate constant products \(k^{\text {QM}}(T)Q_{\text R}(T)\) computed from the transmission coefficient for model single and double barrier minimum energy paths. Here \(k^{QM}(T) \) is the quantum reaction rate constant at temperature \(T\) and \(Q_\text{R}(T)\) is the reactant partition function computed with the rigid rotor and harmonic oscillator approximations.This dataset was created for Ref [1] where it was used to train and test a DNN to predict \(\log{k^{\text{QM}}(T)Q_\text{R}(T)}\). <strong>Cite as</strong> Please cite the following references when using this dataset: [1] E. Komp and S. Valleau, Machine Learning Quantum Reaction Rate Constants, <em>J. Phys. Chem. A</em>, 124:8607–8613, 2020, doi: 10.1021/acs.jpca.0c05992. [2] E. Komp and S.Valleau, Machine Learning Quantum Reaction Rate Constants (1.0.0) [Data set], 2020, <em>Zenodo</em>, https://doi.org/10.5281/zenodo.5510392 <strong>Contents</strong> Descriptions of entries in the tabular dataset file `QM_kQ.csv`. Please refer to the publication [1] for details. `mass_au`: Mass of the reactants in atomic units. `width_1_au`: Width of first potential energy barrier in atomic units. `width_2_au`: Width of second (if present) potential barrier in atomic units. For single barriers width_2_au = 0.0. `height_1_au`: Activation energy of first potential energy barrier in atomic units. `height_2_au`: Activation energy of second (if present) potential energy barrier in atomic units. For single barriers height_2_au = 0.0. `dist_au`: For double barriers, absolute value of the difference between the position of the two potential energy maxima along the reaction coordinate in atomic units. For single barriers dist_au = 0.0. `alpha_symm`: Symmetry constant for single barriers, defined as the difference between product and reactant energies in atomic units. `alpha_double`: Symmetry constant for double barriers, defined as the sum of the normalized difference between barrier heights and the normalized difference between barrier widths, unitless. `slope`: Slope of the first reaction barrier along the reaction coordinate in atomic units. Slope values were evaluated numerically from the type of potential energy barrier see Ref [1] SI. `temp_K`: Temperature in Kelvin. `kQ_rate`: Quantum reaction rate constant times reactant partition function in units of 1/ps. `log_kQ_rate`: Natural logarithm of the quantum reaction rate constant times the reactant partition function in units of log(1/ps).
DOI: 10.5281/zenodo.6326560
title: Low-cost prediction of molecular and transition state partition functions via machine learning

description: This dataset contains the vibrational, rotational, translational, and electronic partition functions for 35,883 organic chemistry molecular structures taken from the Grambow et. al dataset [1]. It was used to train ML deep neural networks to predict unknown transition state partition functions as well as partition functions for known molecular structures [2] The partition functions were computed at temperatures in the range T= [50, 2000] K with the rigid rotor, rigid body, harmonic oscillator approximations. Reactions involve no more than 7 C, N, or O atoms. Frequencies for the vibrational partition functions were taken from [1] where they were computed with DFT at the ωB97X-D3/def2-TZVP level of theory. For the rotational partition function, symmetry numbers were obtained by evaluating proper and improper invariant rotations of the structures. We note that structures involving two molecules were not separated: vibrational frequencies and symmetry numbers were computed for the aggregate structure. For each reaction, partition functions were calculated at 50 temperatures sampled uniformly from the inverse temperature range 1/T = [1/2000, 1/50] K<sup>-1</sup>. This corresponds to 11,961 reactions, 35,883 total structures, and 1,794,150 total partition function examples. The file Partition_Functions.tar.gz contains directories entitled “rxnXXXXXX” where XXXXXX is a reaction number identifier. Each contain three files “rXXXXXX.csv”, “pXXXXXX.csv”, “tsXXXXXX.csv” corresponding to data from the reactant (“r”), product (“p”), and transition state (“ts”) for reaction XXXXXX. Note that the directory structure and the reaction identifiers are the same as used in the original structure dataset by Grambow et al. and the corresponding structures can easily be extracted from that dataset. Each comma separated value (csv) file contains 50 rows and the following columns: <strong> Column label</strong> <strong> Values</strong> T [K] Temperature qpart_ele [unitless] Electronic partition function qpart_trans [unitless] Translational partition function qpart_vib [unitless] Vibrational partition function qpart_rot [unitless] Rotational partition function qpart [unitless] Partition function log_qpart_trans [unitless] Natural logarithm of translational partition function log_qpart_rot [unitless] Natural logarithm of rotational partition function log_qpart_vib [unitless] Natural logarithm of vibration partition function log_qpart [unitless] Natural logarithm of partition function [1] C. A. Grambow, L. Pattanaik, and W. H. Green, “Reactants, products, and transition states of elementary chemical reactions based on quantum chemistry,” <em>Sci. Data</em>, <strong>7</strong>:1–8, 2020. [2] Komp, E. Valleau, S. “Low-cost prediction of molecular and transition state partition functions via machine learning”, arXiv:, 2022.
DOI: 10.6084/m9.figshare.21075967.v3
title: Entrevistas do relatório para a dissertação "Os sentidos do adoecimento pelo câncer colorretal: Estudo etnográfico"

description: Entrevistas
DOI: 10.6084/m9.figshare.21173734
title: Data and code for "Deforestation intensifies daily temperature variability in the northern extratropics"

description: The dataset related to the figures in the maintext and Supplementary Information. <br> Contact: junge@nju.edu.cn
DOI: 10.15151/esrf-es-649328229
title: Microsecond-scale depth-resolved detection of the martensitic phase transformation at high driving forces

description: We propose an experiment to study the intrinsic dynamics of the fast martensitic transformation in shape memory alloys. The kinetic laws of the martensitic transformation remain an open fundamental question due to the lack of experimental tools for inducing and tracking the process at the high-driving-force regime with sufficient time resolution. The unique state-of-the-art CdTe Keck-PAD detector, allows us to fully utilize ESRF capabilities and break through current technological barriers of X-ray detection. The novel CdTe detector technology has superb quantum efficiency at energies over 40 keV and sub-microsecond time resolution, enabling a depth-resolved investigation of the phase transformation in typical high-quality NiTi wires of various diameters. Gradual increase of the X-ray energy allows for radially resolved detection by variation of penetration depth of austenite-martensite interfaces in the axisymmetric nano-crystalline material along different radii at different times.
DOI: 10.17632/tc9jt5c4mh.2
title: The importance of NOx control for peak ozone Using CMAQ-HDDM over YRD

description: The data in this file is for the manuscritpt entitled "The importance of NOx control for peak ozone mitigation based on a sensitivity study using CMAQ-HDDM-3D model during a typical episode over the Yangtze River Delta region, China" in  JGR-A journal.
DOI: 10.17632/tkf74fy9wh.1
title: Reanalysis_Calibration

description: This repository contains netcdf files with calibration parameters to be applied to reanalysis data.
A 10-meter wind calibration of ERA5 reanalysis using satellite data (altimeters and scatterometer) in the Atlantic Ocean is provided by:
SatelliteAndERA5_WindAssessmentAndCalibration.nc
which has a second calibration dedicated to cyclonic conditions provided by:
SatelliteAndERA5_cycl_WindAssessmentAndCalibration.nc
DOI: 10.17632/vv2cxxwdnr.1
title: Hygroscopicity and CCN activity of water extracts in Arctic aerosols

description: This dataset includes the mass concentrations of major inorganic ions and organic matter in the Arctic aerosols. 
Total suspended particulate matter (TSP) was collected from the atmosphere on a quartz filter 
at Alert (82.5°N, 62.3°W) in the Canadian High Arctic from late winter to early summer (19 February to 10 June 1991).
This dataset also includes the hygroscopic growth factor (gf) of water extracts of the filter samples.
DOI: 10.3886/icpsr01173
title: Strengthening the Case for the Yield Curve as a Predictor of United States Recessions
title: Archival Version

description: This research considers why the yield curve slope ought to contain information about the future prospects of the economy. Two econometric models are examined that test the predictive power of the yield-curve slope relative to other recession predictors such as stock prices and the Commerce Department's index of leading indicators.
description: Datasets: 
 
 DS1: Dataset
description: (1) The files submitted are MA97DATA.MD, an ASCII data file, and MA97PGM.MD, the program file. (2) These data are part of ICPSR's Publication-Related Archive and are distributed exactly as they arrived from the data depositor. ICPSR has not checked or processed this material. Users should consult the investigator(s) if further information is desired.
DOI: 10.6084/m9.figshare.17205863.v2
title: Prevalence of xerostomia and its associated risk factors among Saudi population: A cross-sectional survey

description: Xerostomia is a condition that has been shown to have an impact on the quality of life. Thus, exploring the associated risk factors and conditions needs special attention. There is still a lack of complete information regarding this condition among the Saudi population
DOI: 10.17632/gfzv657r7y.1
title: Tethered_balloon_Aerosol_Doppler__Lidar_JGR_YuShi

description: Observation data for "Observed evidence that subsidence process stabilizes the boundary layer and increases the ground concentration of secondary pollutants".
DOI: 10.18462/iir.icr.2019.0734
title: Industrial heat pumps in the UK: current constraints and future possibilities.
DOI: 10.3886/e124902v2-86000
title: The Costs and Benefits of Home Office during the Covid-19 Pandemic - Evidence from Infections and an Input-Output Model for Germany

description: We study the impact of working from home on (i) infection risk in German regions and (ii) output using an input-output (IO) model of the German economy. We find that working from home is very effective in reducing infection risk: regions whose industry structure allows for a larger fraction of work to be done from home experienced much fewer Covid-19 cases and fatalities. Moreover, confinement is significantly more costly in terms of induced output loss in regions where the share of workers who can work from home is lower. When phasing out confinement, home office should be maintained as long as possible, to allow those workers who cannot work from home to go back to work, while keeping infection risk minimal. Finally, systemic industries (with high multipliers and/or high value added per worker) should be given priority, especially those where home office is not possible. <br>
description: Smallest Geographic Unit: NUTS 2 (Regierungsbezirke)
DOI: 10.6084/m9.figshare.21269664
title: Data for: "Experimental viral spillover can harm Bombus terrestris workers under field conditions"

description: Supplementary data for: "Experimental viral spillover can harm Bombus terrestris workers under field conditions"
DOI: 10.6084/m9.figshare.21269664.v3
title: Data for: "Experimental viral spillover can harm Bombus terrestris workers under field conditions"

description: Supplementary data for: "Experimental viral spillover can harm Bombus terrestris workers under field conditions"
DOI: 10.6084/m9.figshare.21269664.v2
title: Data for: "Experimental viral spillover can harm Bombus terrestris workers under field conditions"

description: Supplementary data for: "Experimental viral spillover can harm Bombus terrestris workers under field conditions"
DOI: 10.6084/m9.figshare.21310917.v1
title: Supplementary Material for: Genetic Variants in <b><i>MIR3142HG</i></b> Contribute to the Predisposition of IgA Nephropathy in a Chinese Han Population

description: <b><i>Background:</i></b> The study aimed to evaluate the association of genetic variants in <i>MIR3142HG</i> with the predisposition of IgA nephropathy (IgAN) in a Chinese Han population. <b><i>Methods:</i></b> Six single-nucleotide polymorphisms (SNPs) in <i>MIR3142HG</i> were chosen for genotyping among 417 IgAN cases and 424 healthy controls using Agena MassARRAY technique. Logistic regression models adjusted for age and gender were used to calculate odds ratios (ORs) and 95% confidence intervals (CI). Haploview and multifactor dimensionality reduction analysis were used to analyze the role of combined SNPs in IgAN risk. <b><i>Results:</i></b> Rs17057846-AA genotype (OR = 2.11, 95% CI: 1.04–4.27, <i>p</i> = 0.039) and rs58747524-CC genotype (OR = 1.89, 95% CI: 1.06–3.38, <i>p</i> = 0.032) had the higher risk for IgAN developing in the overall. Interestingly, rs7727115 had a reduced risk for IgAN in females, while rs17057846, rs2961920, and rs58747524 were related to the increased susceptibility to IgAN in females and the subjects with age ≤35 years; moreover, rs17057846 and rs58747524 conferred to the higher risk for Lee’s grade ≥III IgAN (<i>p</i> &lt; 0.05 for all). Besides, the combination of rs1582417, rs7727115, and rs2961920 was the best model (testing accuracy = 0.5468, CVC = 10/10, <i>p</i> &lt; 0.001) to predict IgAN predisposition compared to the single SNP alone. <b><i>Conclusions:</i></b> Our study firstly indicated that rs17057846 and rs58747524 in <i>MIR3142HG</i> contributed to the elevated risk for IgAN in a Chinese Han population. These results might provide a new insight for the molecular mechanism in the progression of IgAN.
DOI: 10.17632/7j93gtpd37.2
title: Intraorbital oculomotor nerve injury model in rats

description: GroupⅠ 20 oculomotor nerve injury model rats established by operator 1, GroupⅡ 20 model rats established by operator 2. Two operators were trained by the anatomy of rat orbital and practiced by using 5 rats in one week, then performed the same surgical approach onto experimental rats by using the same lab room and equipment, each operator 5 rats/day, 4 days each group, in total 8 days for two groups.（no.21 to no.40 was GroupⅡ）
DOI: 10.17632/v92gyrfcwd.1
title: Gene expression data from Orthotopic human immune system reconstituted (HIR) patient-derived xenograft (PDX)  PDAC mouse models treated with Ladarixin, Nivolumab, and the combination of the two drugs

description: RNA-seq raw count matrix from Orthotopic human immune system reconstituted (HIR) patient-derived xenograft (PDX)  PDAC mouse models. 
metadata file match sample IDs and treatment conditions
DOI: 10.17632/xfpzx8v9cc.1
title: Research Data for “Origin of large-scale variegated reef limestones in southern South China Sea: Implications for the regional and global geological evolution in the Miocene”

description: This file includes information about the reef core drilling in the South China Sea in the past decades and contains geochemical data (C, O and Fe isotopic compositions, major and trace element concentrations) of reef carbonate from the Well Nanke-1 in the southern South China Sea.
DOI: 10.17632/v4f2nnc8sn.2
title: Electroencephalography features enhancement based on electrodes activity ratio for biometric identification

description: this data contains the Matlab codes required to regenerate experiments for person identification using EEG signals acquired from publicly available raw edf. files for 109 subject with 6 different tasks,  the raw files could be found here https://physionet.org/pn4/eegmmidb/. the codes help to process the raw data till final classification accuracy  results. Further, all processed tables for all experiments are provided.
DOI: 10.48425/0018566
title: V_meadow_vascular_plant_abundance_observational

description: Abundance of vascular plants measured using point intercept frequency. The datasets contains point frequency data (which can be converted to biomass estimates) of the following functional groups and species: * Betula nana * Broad leaved grasses * Calamagrostis phragmitoides * Deciduous dwarf shrubs * Deciduous vascular cryptogams * Deschampsia cespitosa * Empetrum nigrum * Equisetum sp * Evergreen dwarf shrubs * Evergreen non woody * Green willows * Grey willows * Hemiparasites * Nardus stricta * Narrow leaved grasses * Prostrate willows * Rumex acetosa * Salix herbacea * Sedges and rushes * Small forbs * Tall forbs * Vaccinium myrtillus The dataset includes three different types of files and all files (except the readme) are saved as ;-separated txt-files: * One data file per year (_YEAR.txt) * One coordinate file with coordinates of all sites included in the dataset (_coordinates.txt) * One auxiliary file with information about which sites are included in the dataset and when (_aux.txt) * One readme file with additional information about the variables included in the study design (_readme.pdf) The dataset has a two-year embargo, older versions of the dataset are publicly available for download.
DOI: 10.25919/tp8d-qw63
title: Parkes observations for project P1152 semester 2022APRS_12

description: A large population of millisecond pulsars (MSPs) is expected in the Galactic bulge and is supported, among others, by the existence of a spatially extended gamma-ray excess emission discovered in Fermi-LAT data towards the inner Galaxy. Discovering MSPs in the Galactic bulge, would be a major breakthrough with strong impact onto several fields. In Berteaud et al. [2021a, 2021b], we have designed a new method to select bulge MSP candidates among Chandra X-ray cataloged sources. We also analysed imaging data of the VLA and identified 5 potential bulge MSP candidates, detected both with Chandra and VLA. Here we propose to follow up these 5 sources with the UWL receiver system on Parkes, which has the unique potential of probe their MSP nature thanks to multi-band, deep, observations. With the requested time, for two high-priority candidates, we will be able identify any bulge MSP with a pulse period P &gt; 1 ms. Three targets at lower priority can be identified as bulge MSP if their period is larger than 4 ms. Our goal is to provide the first multi-wavelength diagnostics of bulge MSPs, gather information about the MSP/pulsar ratio among the bulge X-ray candidates, and, finally, unveil the nature of the mysterious Fermi-LAT excess.
DOI: 10.48425/0096500
title: V_meadow_vascular_plant_abundance_observational

description: Abundance of vascular plants measured using point intercept frequency. The datasets contains point frequency data (which can be converted to biomass estimates) of the following functional groups and species: * Betula nana * Broad leaved grasses * Calamagrostis phragmitoides * Deciduous dwarf shrubs * Deciduous vascular cryptogams * Deschampsia cespitosa * Empetrum nigrum * Equisetum sp * Evergreen dwarf shrubs * Evergreen non woody * Green willows * Grey willows * Hemiparasites * Nardus stricta * Narrow leaved grasses * Prostrate willows * Rumex acetosa * Salix herbacea * Sedges and rushes * Small forbs * Tall forbs * Vaccinium myrtillus The dataset includes three different types of files and all files (except the readme) are saved as ;-separated txt-files: * One data file per year (_YEAR.txt) * One coordinate file with coordinates of all sites included in the dataset (_coordinates.txt) * One auxiliary file with information about which sites are included in the dataset and when (_aux.txt) * One readme file with additional information about the variables included in the study design (_readme.pdf) The dataset has a two-year embargo, older versions of the dataset are publicly available for download.
DOI: 10.21227/5b7r-8j60
title: Dataset for Heart Rate as a Predictor of Challenging Behaviours among Children with Autism from Wearable Sensors

description: The dataset contains physiological data collected using a wearable device from 5 children with autism (all males) during interaction sessions with different stimuli. The dataset (QU_Autism_dataset.csv) is related to our investigations of using wearable devices to detect the occurrence of challenging behaviors among children with autism. The study used a wearable device that acquired the acceleration (ACC) (i.e., in X, Y, Z), electrodermal activity (EDA), temperature (TEMP), heart rate (HR), and blood volume pulse (BVP). The recorded sessions were annotated using two labels, namely Non-Challenging and Challenging. The index column identifies the participating child’s number. More details can be found with the related article. Note: The DOI/ link of the related publication will be updated once available.
DOI: 10.6084/m9.figshare.21310973
title: Additional file 10 of Pheromone sensing in Drosophila requires support cell-expressed Osiris 8

description: Additional file 10: Data S2. Electrophysiological quantifications. Raw spike counts, processed data and statistical comparisons are shown for all electrophysiological experiments, organized by figure panel on different worksheets.
DOI: 10.6084/m9.figshare.21310973.v1
title: Additional file 10 of Pheromone sensing in Drosophila requires support cell-expressed Osiris 8

description: Additional file 10: Data S2. Electrophysiological quantifications. Raw spike counts, processed data and statistical comparisons are shown for all electrophysiological experiments, organized by figure panel on different worksheets.
DOI: 10.6084/m9.figshare.21310985
title: Additional file 4 of Pheromone sensing in Drosophila requires support cell-expressed Osiris 8

description: Additional file 4: Table S1. Analysis of Ir and Or subsystem-enriched genes. Annotations of genes enriched in the Ir (magenta) and Or (green) subsystems, as defined as those showing a &gt;4-fold differential expression between amos and ato mutant antennae. This arbitrary cut-off captures all of the known chemosensory receptors expressed in the two subsystems. The dataset was cleaned from the original microarray data (GSE183763) by updating gene names and removing duplicate gene entries and those corresponding to transposons. Neuronal/non-neuronal expression is a qualitative assessment based upon the Fly Cell Atlas antennal dataset [29] and/or RNA FISH data for chemosensory receptors [17–19]: “1” = expressed; “0” = not expressed; empty cells indicate robust expression was not detected in either cell type (which may reflect sub-threshold expression level). Breadth of expression provides an approximate categorization of cell-type specific and ubiquitously expressed genes within each olfactory subsystem, based upon the qualitative assessment of the number of clusters in the Fly Cell Atlas antennal dataset in which a gene is detected: “1” = 1 cluster; “2” = 2-5 clusters; “3” = &gt;5 clusters.