cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.25318/1410012001-fra
title: Caractéristiques de la population active selon la composition familiale et l'âge, données annuelles, inactif

description: Nombre de personnes faisant partie de la population active (emploi et chômage) et de la population inactive, taux de chômage, taux d'activité et taux d'emploi, selon la composition familiale selon l'âge et le type de famille, 5 dernières années.
DOI: 10.17037/data.00002056
title: Clinical Codelist - Obstructive Sleep Opnoea ICD-10 Codes

description: ICD-10 codes for obstructive sleep opnoea
DOI: 10.25318/1410012001-eng
title:  Labour force characteristics by family age composition, annual, inactive

description: Number of persons in the labour force (employment and unemployment) and not in the labour force, unemployment rate, participation rate, and employment rate, by family age composition and family type, last 5 years.
DOI: 10.17037/data.00002058
title: Clinical Codelist - Psoriasis ICD-10 codes

description: ICD-10 codes for psoriasis
DOI: 10.17037/data.00002057
title: Clinical Codelist - Psoriasis read codes

description: Read codes for psoriasis
DOI: 10.6084/m9.figshare.13637327
title: Table S4 A, B from Oxidative stress and senescence in social insects—a significant but inconsistent link?

description: Genes unambiguously identified in our study species; Normalised read counts identified in our study species
DOI: 10.6084/m9.figshare.13637327.v1
title: Table S4 A, B from Oxidative stress and senescence in social insects—a significant but inconsistent link?

description: Genes unambiguously identified in our study species; Normalised read counts identified in our study species
DOI: 10.6084/m9.figshare.13637330.v1
title: Ox stress Bayes from Oxidative stress and senescence in social insects—a significant but inconsistent link?

description: zip file containing the original data, the r-script and the r-save files.
DOI: 10.6084/m9.figshare.13637330
title: Ox stress Bayes from Oxidative stress and senescence in social insects—a significant but inconsistent link?

description: zip file containing the original data, the r-script and the r-save files.
DOI: 10.6084/m9.figshare.13637339
title: Table S5 A, B, C from Oxidative stress and senescence in social insects—a significant but inconsistent link?

description: Correlation and p-values between the 20 antioxidant genes; PC axis that separated castes in C. secundus, A. mellifera capensis and E. viridissima; PC axis that separated young and old individuals of P. punctata and E. viridissima.
DOI: 10.6084/m9.figshare.13637336
title: Table S2 from Oxidative stress and senescence in social insects—a significant but inconsistent link?

description: Genes involved in the enzymatic antioxidant system following Corona and Robinson (2006) identified in Apis, Anopheles and/or Drosophila.
DOI: 10.6084/m9.figshare.13637339.v1
title: Table S5 A, B, C from Oxidative stress and senescence in social insects—a significant but inconsistent link?

description: Correlation and p-values between the 20 antioxidant genes; PC axis that separated castes in C. secundus, A. mellifera capensis and E. viridissima; PC axis that separated young and old individuals of P. punctata and E. viridissima.
DOI: 10.6084/m9.figshare.13637345
title: Table S3 from Oxidative stress and senescence in social insects—a significant but inconsistent link?

description: Details of genes identified in our four study species following Corona and colleagues (Corona et al. 2006).
DOI: 10.6084/m9.figshare.13637336.v1
title: Table S2 from Oxidative stress and senescence in social insects—a significant but inconsistent link?

description: Genes involved in the enzymatic antioxidant system following Corona and Robinson (2006) identified in Apis, Anopheles and/or Drosophila.
DOI: 10.6084/m9.figshare.13637345.v1
title: Table S3 from Oxidative stress and senescence in social insects—a significant but inconsistent link?

description: Details of genes identified in our four study species following Corona and colleagues (Corona et al. 2006).
DOI: 10.17037/data.00002059
title: Clinical codelist - Rheumatoid Arthritis read codes

description: Read codes for Rhematoid Arthritis
DOI: 10.6084/m9.figshare.12853122
title: <i>In-silico</i> analysis of Calcium Dependent Protein Kinase 6 of Cr<i>yptosporidium parvum</i> through molecular modeling, docking, and dynamics simulation study

description: Calcium Dependent Protein Kinases are found in the Apicomplexan, algae, and plants; however, they are not reported in vertebrates and are regarded as excellent drug targets for pharmaceutical interventions. Calcium Dependent Protein Kinases of <i>Cryptosporidium</i> are probably involved in the regulation of invasion and egress process during the infection of the host cells. The previous study reported that after the Calcium Dependent Protein Kinase 1 gene, Calcium Dependent Protein Kinase 6 of <i>Cryptosporidium parvum</i> is expressed in all stages of the parasite (merozoites/schizonts as well as sexual stages) at a comparable level and makes it as a valid drug target. In this study, an attempt is made to address the similarity in sequences and phylogenetic study of Calcium Dependent Protein Kinase 6 (CDPK6) among Calcium Dependent Protein Kinases of Apicomplexans. Further, the three-dimensional structure determination of CDPK6 of <i>C. parvum</i> was performed through a molecular modeling approach followed by virtual screening of small-molecule inhibitors from different datasets. The best inhibitor from Tres Cantos Antimalarial Set with ID 11730 reported a binding affinity of −8.2<b> </b>kcal/mol against CDPK6 of <i>C. parvum</i>. Furthermore, the reliability of the binding mode of the inhibitor is validated through a complex molecular dynamics simulation study for a time interval of 100<b> </b>ns. The simulation study advocates that the inhibitor Tres Cantos Antimalarial Set_11730 formed a stable interaction with the predicted active site residues and can be considered for industrial pharmaceutical research in future. Communicated by Ramaswamy H. Sarma
DOI: 10.6084/m9.figshare.12853122.v1
title: <i>In-silico</i> analysis of Calcium Dependent Protein Kinase 6 of Cr<i>yptosporidium parvum</i> through molecular modeling, docking, and dynamics simulation study

description: Calcium Dependent Protein Kinases are found in the Apicomplexan, algae, and plants; however, they are not reported in vertebrates and are regarded as excellent drug targets for pharmaceutical interventions. Calcium Dependent Protein Kinases of <i>Cryptosporidium</i> are probably involved in the regulation of invasion and egress process during the infection of the host cells. The previous study reported that after the Calcium Dependent Protein Kinase 1 gene, Calcium Dependent Protein Kinase 6 of <i>Cryptosporidium parvum</i> is expressed in all stages of the parasite (merozoites/schizonts as well as sexual stages) at a comparable level and makes it as a valid drug target. In this study, an attempt is made to address the similarity in sequences and phylogenetic study of Calcium Dependent Protein Kinase 6 (CDPK6) among Calcium Dependent Protein Kinases of Apicomplexans. Further, the three-dimensional structure determination of CDPK6 of <i>C. parvum</i> was performed through a molecular modeling approach followed by virtual screening of small-molecule inhibitors from different datasets. The best inhibitor from Tres Cantos Antimalarial Set with ID 11730 reported a binding affinity of −8.2<b> </b>kcal/mol against CDPK6 of <i>C. parvum</i>. Furthermore, the reliability of the binding mode of the inhibitor is validated through a complex molecular dynamics simulation study for a time interval of 100<b> </b>ns. The simulation study advocates that the inhibitor Tres Cantos Antimalarial Set_11730 formed a stable interaction with the predicted active site residues and can be considered for industrial pharmaceutical research in future. Communicated by Ramaswamy H. Sarma
DOI: 10.5281/zenodo.4462805
title: Two-dimensional Xene Heterostructures by Epitaxy

description: The synthesis of new Xenes and their potential applications prototypes have achieved significant milestones so far. However, to date the realization of Xene heterostructures in analogy with the well-known van der Waals heterostructures remains an unresolved issue. Here, we introduce a Xene heterostructure concept based on the epitaxial combination of silicene and stanene on Ag(111), and demonstrate how one Xene layer enables another Xene layer of different nature to grow on top. We synthesized single-phase (4 x 4) silicene using stanene as a template, and managed to grow stanene on top of silicene on the other way around. In both heterostructures <em>in situ</em> and <em>ex situ</em> probes confirm layer-by-layer growth without intercalations and intermixing. Modelling via Density Functional Theory (DFT) shows that the atomic layers in the heterostructures are strongly interacting and hexagonal symmetry conservation in each individual layer is sequence-selective. Our results provide a substantial step towards currently missing Xene heterostructures and open the door to a new frontier of atomic-scale materials engineering.
description: support data for sharing
DOI: 10.5281/zenodo.4462804
title: Two-dimensional Xene Heterostructures by Epitaxy

description: The synthesis of new Xenes and their potential applications prototypes have achieved significant milestones so far. However, to date the realization of Xene heterostructures in analogy with the well-known van der Waals heterostructures remains an unresolved issue. Here, we introduce a Xene heterostructure concept based on the epitaxial combination of silicene and stanene on Ag(111), and demonstrate how one Xene layer enables another Xene layer of different nature to grow on top. We synthesized single-phase (4 x 4) silicene using stanene as a template, and managed to grow stanene on top of silicene on the other way around. In both heterostructures <em>in situ</em> and <em>ex situ</em> probes confirm layer-by-layer growth without intercalations and intermixing. Modelling via Density Functional Theory (DFT) shows that the atomic layers in the heterostructures are strongly interacting and hexagonal symmetry conservation in each individual layer is sequence-selective. Our results provide a substantial step towards currently missing Xene heterostructures and open the door to a new frontier of atomic-scale materials engineering.
description: support data for sharing
DOI: 10.5517/ccdc.csd.cc21xswn
title: CCDC 1904512: Experimental Crystal Structure Determination

description: Related Article: Yuqing Jiang, Xiaoyong Chang, Weiwei Xie, Guangxi Huang, Bing Shi Li|2020|Mater. Chem. Front.|5|885|doi:10.1039/D0QM00720J
DOI: 10.5517/ccdc.csd.cc21xsxp
title: CCDC 1904513: Experimental Crystal Structure Determination

description: Related Article: Yuqing Jiang, Xiaoyong Chang, Weiwei Xie, Guangxi Huang, Bing Shi Li|2020|Mater. Chem. Front.|5|885|doi:10.1039/D0QM00720J
DOI: 10.5517/ccdc.csd.cc23xcgw
title: CCDC 1963678: Experimental Crystal Structure Determination

description: Related Article: Yun Yu, Yuanyuan Fan, Can Wang, Yao Wei, Qiuyan Liao, Qianqian Li, Zhen Li|2020|Mater. Chem. Front.|5|817|doi:10.1039/D0QM00576B
DOI: 10.5517/ccdc.csd.cc23xchx
title: CCDC 1963679: Experimental Crystal Structure Determination

description: Related Article: Yun Yu, Yuanyuan Fan, Can Wang, Yao Wei, Qiuyan Liao, Qianqian Li, Zhen Li|2020|Mater. Chem. Front.|5|817|doi:10.1039/D0QM00576B
DOI: 10.5517/ccdc.csd.cc23xcjy
title: CCDC 1963680: Experimental Crystal Structure Determination

description: Related Article: Yun Yu, Yuanyuan Fan, Can Wang, Yao Wei, Qiuyan Liao, Qianqian Li, Zhen Li|2020|Mater. Chem. Front.|5|817|doi:10.1039/D0QM00576B
DOI: 10.5517/ccdc.csd.cc23xckz
title: CCDC 1963681: Experimental Crystal Structure Determination

description: Related Article: Yun Yu, Yuanyuan Fan, Can Wang, Yao Wei, Qiuyan Liao, Qianqian Li, Zhen Li|2020|Mater. Chem. Front.|5|817|doi:10.1039/D0QM00576B
DOI: 10.5517/ccdc.csd.cc23xcl0
title: CCDC 1963682: Experimental Crystal Structure Determination

description: Related Article: Yun Yu, Yuanyuan Fan, Can Wang, Yao Wei, Qiuyan Liao, Qianqian Li, Zhen Li|2020|Mater. Chem. Front.|5|817|doi:10.1039/D0QM00576B
DOI: 10.5517/ccdc.csd.cc23xcm1
title: CCDC 1963683: Experimental Crystal Structure Determination

description: Related Article: Yun Yu, Yuanyuan Fan, Can Wang, Yao Wei, Qiuyan Liao, Qianqian Li, Zhen Li|2020|Mater. Chem. Front.|5|817|doi:10.1039/D0QM00576B
DOI: 10.5517/ccdc.csd.cc244p66
title: CCDC 1970707: Experimental Crystal Structure Determination

description: Related Article: Yun Yu, Yuanyuan Fan, Can Wang, Yao Wei, Qiuyan Liao, Qianqian Li, Zhen Li|2020|Mater. Chem. Front.|5|817|doi:10.1039/D0QM00576B
DOI: 10.5517/ccdc.csd.cc244p77
title: CCDC 1970708: Experimental Crystal Structure Determination

description: Related Article: Yun Yu, Yuanyuan Fan, Can Wang, Yao Wei, Qiuyan Liao, Qianqian Li, Zhen Li|2020|Mater. Chem. Front.|5|817|doi:10.1039/D0QM00576B
DOI: 10.5517/ccdc.csd.cc25r6qw
title: CCDC 2018308: Experimental Crystal Structure Determination

description: Related Article: Nilanjan Seal, Manpreet Singh, Sandeep Das, Ranadip Goswami, Biswarup Pathak, Subhadip Neogi|2021|Mater. Chem. Front.|5|979|doi:10.1039/D0QM00721H
DOI: 10.5517/ccdc.csd.cc268pw2
title: CCDC 2034154: Experimental Crystal Structure Determination

description: Related Article: Mohamed Saber Lassoued, Le-Yu Bi, Zhaoxin Wu, Guijiang Zhou, Yan-Zhen Zheng|2021|Mater. Chem. Front.|5|973|doi:10.1039/D0QM00762E
DOI: 10.5517/ccdc.csd.cc21spdy
title: CCDC 1900560: Experimental Crystal Structure Determination

description: Related Article: Mohamed Saber Lassoued, Le-Yu Bi, Zhaoxin Wu, Guijiang Zhou, Yan-Zhen Zheng|2021|Mater. Chem. Front.|5|973|doi:10.1039/D0QM00762E
DOI: 10.6084/m9.figshare.13637393
title: species diversity patterns data in northeastern china

description: We have established an extensive forest inventory network (FIN) across the entire MTF region since 2017. We implemented a systematic sampling scheme so that FIN sample plots are evenly distributed with an approximately 30-km distance between any two nearest plots (except that for a total of 50 plots, of which original locations fall outside natural forest range, alternative distances ranging from 20 to 60 km (with a mean of 30 km) have been applied so that actual plot locations are within a natural forest area). Therefore, each FIN sample plot represents 30 km × 30 km (900 km<sup>2</sup>) of forest area. FIN consists of a total of 456 permanent sample plots, each circular in shape with a 17.85-m radius and 0.1 ha in size. Within each permanent sample plot, we georeferenced, tagged, and recorded species name, dbh, total height, crown width, and crown length of all free-standing woody stems with a diameter at breast height (dbh) greater than 6 cm. In addition, we also recorded the elevation, slope, aspect, and soil depth at the plot center for each plot. In these FIN sample plots, a total of 36,107 individual trees and 74 tree species were recorded. Across all the FIN sample plots, the number of tree species (<i>S</i>) varied from 1 to 20 (Fig. 1a), and tree species evenness (<i>E</i>) from 0.25 to 1.00 (Fig. 1b).
DOI: 10.17037/data.00002064
title: Therapy codelist - Severe mental illness BNF codes

description: BNF codes for severe mental illness
DOI: 10.5281/zenodo.4459508
title: Supplemental Material for "Estimating abundance based on time-to-detection data"

description: 1. Many studies in ecology and management aim at quantifying absolute abundance based on counts at a set of surveyed sites. As time for data collection is typically limited, methods for reliable estimation of occupancy or abundance from low-cost data are desirable. Time-to-detection (TTD) models have shown promise for the estimation of occupancy. However, they remain heavily underutilized, and restricted to inference about occupancy, rather than abundance. 2. We developed a binomial N-mixture model for species-level TTD protocols that allows estimation of abundance with multiple- or single-visit data. An extension of the multi-visit version allows estimating availability per visit, given temporary emigration is random. We provide JAGS code and a new function (nmixTTD) in the R package unmarked for fitting a variety of such models. 3. Simulations showed accurate parameter estimation from single-visit species-level TTD data if individual detection probability is high (≥ ~0.7) and the number of visited sites is in the hundreds (≥ ~300). Additional visits improved the accuracy of estimates considerably. A comparison with the Royle-Nichols- and the classic binomial N-mixture-model revealed that the performance of our model is between these two, but require data that are less expensive and less error-prone than count data required for binomial N-mixture-models. In a case study, we found similar results when analysing data with the Royle-Nichols-, the binomial N-mixture-model or the multi-visit version of our TTD model. Analysing single-visit data with our model yielded lower abundance and higher detectability estimates. Presumably these differences are due to temporary emigration, as the single visit-method estimates the abundance of individuals available at one sampling occasion, whereas the multi-visit methods refer to the superpopulation, i.e. the number of individuals present over the study period. 4. Our new TTD-N-mixture model shows promise because it enables estimation of abundance, corrected for imperfect detection, for single- and multiple-visit data, based on data that is less expensive and that will be available in large quantities in the near future thanks to technical advances like autonomous recording units. The effects of unmodelled heterogeneity in detection rate and imperfect availability require further study.
DOI: 10.6084/m9.figshare.12955019
title: QM datasets for pericyclic reactions

description: Three pericyclic reaction datasets at M06-2X/def2-SVP level of theory obtained via active learning loops described in Ang, Shi Jun; Wang, Wujie; Schwalbe-Koda, Daniel; Axelrod, Simon; Gomez-Bombarelli, Rafael (2020): Active Learning Accelerates Ab Initio Molecular Dynamics on Pericyclic Reactive Energy Surfaces. ChemRxiv. Preprint. https://doi.org/10.26434/chemrxiv.11910948.v2.<br>These datasets consist of coordinates, their associated energies and gradients.<br><br>(i) Claisen rearrangement of allyl vinyl ether (14976 datapoints)(ii) Diels-Alder reaction between acrylaldehyde and cis-butadiene (7927 datapoints)(iii) Trispericyclic reaction between 8,8-dicyanoheptafulvene and 6,6-dimethylfulvene (31397 datapoints) (Ref. Xue, X.-S., Jamieson, C.S., Garcia-Borràs, M., Dong, X., Yang, Z., and Houk, K.N. (2019). Ambimodal Trispericyclic Transition State and Dynamic Control of Periselectivity. J. Am. Chem. Soc. <i>141</i>, 1217–1221.)
DOI: 10.6084/m9.figshare.12955019.v2
title: QM datasets for pericyclic reactions

description: Three pericyclic reaction datasets at M06-2X/def2-SVP level of theory obtained via active learning loops described in Ang, Shi Jun; Wang, Wujie; Schwalbe-Koda, Daniel; Axelrod, Simon; Gomez-Bombarelli, Rafael (2020): Active Learning Accelerates Ab Initio Molecular Dynamics on Pericyclic Reactive Energy Surfaces. ChemRxiv. Preprint. https://doi.org/10.26434/chemrxiv.11910948.v2.<br>These datasets consist of coordinates, their associated energies and gradients.<br><br>(i) Claisen rearrangement of allyl vinyl ether (14976 datapoints)(ii) Diels-Alder reaction between acrylaldehyde and cis-butadiene (7927 datapoints)(iii) Trispericyclic reaction between 8,8-dicyanoheptafulvene and 6,6-dimethylfulvene (31397 datapoints) (Ref. Xue, X.-S., Jamieson, C.S., Garcia-Borràs, M., Dong, X., Yang, Z., and Houk, K.N. (2019). Ambimodal Trispericyclic Transition State and Dynamic Control of Periselectivity. J. Am. Chem. Soc. <i>141</i>, 1217–1221.)
DOI: 10.18112/openneuro.ds003486.v1.0.0
title: Dedicated container for postmortem human brain ultra-high field magnetic resonance imaging - sample images
DOI: 10.6084/m9.figshare.13637633
title: Data used in Midolo et al. 2021

description: Data on the correlation coefficients used in the cross-species analysis (meta-analysis) of the manuscript entitled<i> </i>"Individual fitness is decoupled from coarse-scale probability of occurrence in North American trees"<i> </i>by Midolo, G., Wellstein, C., and Faurby, S (<i>Ecography</i>, 44: 1–13, 2021).<br>Article DOI: https://doi.org/10.1111/ecog.05446 <br><br>For any question please refer to the Materials and Methods of the article or contact me at: gabriele.midolo@natec.unibz.it <br><br><br>
DOI: 10.25318/1410010401-eng
title: Employment by Indigenous group and occupation

description: Employment by Indigenous and Non-Indigenous population, National Occupational Classification (NOC), sex, and age group, last 5 years.
DOI: 10.25318/1410035901-eng
title: Labour force characteristics by Indigenous group and educational attainment

description: Number of persons in the labour force (employment and unemployment) and not in the labour force, unemployment rate, participation rate and employment rate by Indigenous and Non-Indigenous population, educational attainment and age group, last 5 years.
DOI: 10.25318/1410036301-eng
title: Employment by Indigenous group and occupation, selected provinces and regions

description: Employment by Indigenous and Non-Indigenous population, National Occupational Classification (NOC), Eastern and central provinces and Western provinces (the Prairie region of Manitoba, Saskatchewan and Alberta, and British Columbia), and age group, last 5 years.
DOI: 10.25318/1410036401-eng
title: Labour force characteristics by province, region and Indigenous group

description: Number of persons in the labour force (employment and unemployment) and not in the labour force, unemployment rate, participation rate and employment rate by province, Atlantic region, Indigenous and Non-Indigenous population, sex, and age group, last 5 years.