cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc2c1l34
title: CCDC 2176265: Experimental Crystal Structure Determination

description: Related Article: Tao Jin, Michael Bolte, Hans-Wolfram Lerner, Matthias Wagner|2022|Org.Chem.Front.|9|5611|doi:10.1039/D2QO01199A
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.cc2c1l45
title: CCDC 2176266: Experimental Crystal Structure Determination

description: Related Article: Tao Jin, Michael Bolte, Hans-Wolfram Lerner, Matthias Wagner|2022|Org.Chem.Front.|9|5611|doi:10.1039/D2QO01199A
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.cc2c1l56
title: CCDC 2176267: Experimental Crystal Structure Determination

description: Related Article: Tao Jin, Michael Bolte, Hans-Wolfram Lerner, Matthias Wagner|2022|Org.Chem.Front.|9|5611|doi:10.1039/D2QO01199A
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.cc2c1l67
title: CCDC 2176268: Experimental Crystal Structure Determination

description: Related Article: Tao Jin, Michael Bolte, Hans-Wolfram Lerner, Matthias Wagner|2022|Org.Chem.Front.|9|5611|doi:10.1039/D2QO01199A
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.cc2c2djd
title: CCDC 2177053: Experimental Crystal Structure Determination

description: Related Article: Anna Berlicka, Paulina Foryś-Martowłos, Karolina Hassa, Michał J. Białek, Katarzyna Ślepokura, Lechosław Latos-Grażyński|2022|Org.Chem.Front.|9|5440|doi:10.1039/D2QO00960A
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.cc2c2dkf
title: CCDC 2177054: Experimental Crystal Structure Determination

description: Related Article: Anna Berlicka, Paulina Foryś-Martowłos, Karolina Hassa, Michał J. Białek, Katarzyna Ślepokura, Lechosław Latos-Grażyński|2022|Org.Chem.Front.|9|5440|doi:10.1039/D2QO00960A
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.cc2c4q08
title: CCDC 2179269: Experimental Crystal Structure Determination

description: Related Article: Dominic Taylor, Thomas Malcomson, Adilet Zhakeyev, Shengxian Cheng, Georgina M. Rosair, Jose Marques-Hueso, Zhengtao Xu, Martin J. Paterson, Scott J. Dalgarno, Filipe Vilela|2022|Org.Chem.Front.|9|5473|doi:10.1039/D2QO01316A
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.cc2c4q19
title: CCDC 2179270: Experimental Crystal Structure Determination

description: Related Article: Dominic Taylor, Thomas Malcomson, Adilet Zhakeyev, Shengxian Cheng, Georgina M. Rosair, Jose Marques-Hueso, Zhengtao Xu, Martin J. Paterson, Scott J. Dalgarno, Filipe Vilela|2022|Org.Chem.Front.|9|5473|doi:10.1039/D2QO01316A
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.cc2c4q2b
title: CCDC 2179271: Experimental Crystal Structure Determination

description: Related Article: Dominic Taylor, Thomas Malcomson, Adilet Zhakeyev, Shengxian Cheng, Georgina M. Rosair, Jose Marques-Hueso, Zhengtao Xu, Martin J. Paterson, Scott J. Dalgarno, Filipe Vilela|2022|Org.Chem.Front.|9|5473|doi:10.1039/D2QO01316A
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.cc2c4q3c
title: CCDC 2179272: Experimental Crystal Structure Determination

description: Related Article: Dominic Taylor, Thomas Malcomson, Adilet Zhakeyev, Shengxian Cheng, Georgina M. Rosair, Jose Marques-Hueso, Zhengtao Xu, Martin J. Paterson, Scott J. Dalgarno, Filipe Vilela|2022|Org.Chem.Front.|9|5473|doi:10.1039/D2QO01316A
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.cc2c4q4d
title: CCDC 2179273: Experimental Crystal Structure Determination

description: Related Article: Dominic Taylor, Thomas Malcomson, Adilet Zhakeyev, Shengxian Cheng, Georgina M. Rosair, Jose Marques-Hueso, Zhengtao Xu, Martin J. Paterson, Scott J. Dalgarno, Filipe Vilela|2022|Org.Chem.Front.|9|5473|doi:10.1039/D2QO01316A
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.cc2c4q5f
title: CCDC 2179274: Experimental Crystal Structure Determination

description: Related Article: Dominic Taylor, Thomas Malcomson, Adilet Zhakeyev, Shengxian Cheng, Georgina M. Rosair, Jose Marques-Hueso, Zhengtao Xu, Martin J. Paterson, Scott J. Dalgarno, Filipe Vilela|2022|Org.Chem.Front.|9|5473|doi:10.1039/D2QO01316A
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: 10.7910/dvn/5qsht9
title: Replication Data for: Agronomic gain: Definition, approach, and application

description: Meeting future global staple crop demand requires continual productivity improvement. Many performance indicators have been proposed to track and measure the increase in productivity while minimizing environmental degradation. However, their use has lagged behind theory, and has not been uniform across crops in different geographies. The consequence is an uneven understanding of opportunities for sustainable intensification. Simple but robust key performance indicators (KPIs) are needed to standardize knowledge across crops and geographies. This paper defines a new term ‘agronomic gain’ based on an improvement in KPIs, including productivity, resource use efficiencies, and soil health that a specific single or combination of agronomic practices delivers under certain environmental conditions. We apply the concept of agronomic gain to the different stages of science-based agronomic innovations and provide a description of different approaches used to assess agronomic gain including yield gap assessment, meta-data analysis, on-station and on-farm studies, impact assessment, panel studies, and use of subnational and national statistics for assessing KPIs at different stages. We mainly focus on studies on rice in sub-Saharan Africa, where large yield gaps exist. Rice is one of the most important staple food crops and plays an essential role in food security in this region. Our analysis identifies major challenges in the assessment of agronomic gain, including differentiating agronomic gain from genetic gain, unreliable in-person interviews, and assessment of some KPIs at a larger scale. To overcome these challenges, we suggest to (i) conduct multi-environment trials for assessing variety × agronomic practice × environment interaction on KPIs, and (ii) develop novel approaches for assessing KPIs, through development of indirect methods using remote-sensing technology, mobile devices for systematized site characterization, and establishment of empirical relationships among KPIs or between agronomic practices and KPIs.
DOI: 10.6084/m9.figshare.21215126
title: BMJ_EBM_APPENDIX_4-_10_AF_STUDY_COMBINED_short FINAL.xlsx

description: <strong>Investigation into financial conflicts of interest and screening for atrial fibrillation in the UK: a cross-sectional study</strong><br> <strong>(bmjebm-2022-112004)</strong>
DOI: 10.7910/dvn/4ljnbw
title: Replication Data for: Impact of management practices on weed infestation, water productivity, rice yield and grain quality in irrigated systems in Côte d'Ivoire

description: Management practices that simultaneously enhance rice yield, water productivity, labor productivity, and grain quality are needed for improving crop production and mitigating the negative impact of water scarcity on food security. The objectives of this on-farm study were to evaluate the effects of water management practices including the safe alternate wetting and drying (AWD) method of irrigation on rice yield, water productivity, weed biomass, and grain quality, and identify the factors associated with their variabilities in the fields with AWD. On-farm trials were conducted over two years in 30 ﬁelds within two irrigation schemes in the region of Bouake, central Côte d’Ivoire. Before rice cultivation, in each field, three plots consisting of water management practices were established: continuous flooding (CF), safe AWD, and farmers’ practice (FP). Lowland weeds were dominant in rice fields in this study area. Large variations in weed biomass, rice yield, and water productivity were found across fields for each water management practice. Weed biomass and irrigation water input were lower under safe AWD than CF due to higher soil drying while there was no significant difference in rice yield between safe AWD and CF. Water productivity was higher under safe AWD than CF and FP. Rice milling recovery, head yield, and chalkiness were not significantly different among water management practices. Higher rice yield and water productivity in the safe AWD fields were associated with higher soil pH and nitrogen (N) fertilizer rate and better congruence between nitrogen fertilizer application and crop N demand. Milling recovery, head yield, and chalkiness in the safe AWD fields were strongly affected by the choice of rice variety. Combination of safe AWD with varieties having good grain quality characteristics and improved nutrient management practices could be recommended to the smallholder rice farmers to improve rice yield, water productivity, and grain quality and reduce labour requirement for irrigation and weeding particularly in schemes where lowland weeds are dominant.
DOI: 10.5258/soton/d2226
title: Dataset underpinning "Quasi-Phase-Matched Materials for Active Sensing in the Mid-Infrared Waveband"

description: Data collected as part of the Southampton University Doctoral Thesis "Quasi-Phase-Matched Materials for Active Sensing in the Mid Infrared Waveband". Includes metrology and transmission data of various methods of machining and bonding GaAs and BK7 structures. Additionally spectral information relating to nonlinear generation in a PPLN OPO, RTA OPA and InF3 fibre. This dataset represents raw measured data used to generate many of the graphs and figures in the thesis.
DOI: 10.5281/zenodo.5946822
title: Alexithymia and psychological distress in fibromyalgia and chronic migraine: a cross-sectional study

description: This is the processed data for the manuscript "Alexithymia and psychological distress in fibromyalgia and chronic migraine: a cross-sectional study". Dataset refers the prevalence of psychological distress and alexithymia in patients with fibromyalgia and chronic migraine, compared to a healthy control group. To this end, participants were assessed using the Toronto Alexithymia Scale and Hospital Anxiety and Depression Scale. Results suggest a common psychological dysregulation in patients suffering from fibromyalgia and chronic migraine, which manifests with a different degree of intensity and into a different expression of physical symptoms.
description: Funding: Ricerca Corrente 2017-2019, Ministry of Health (Italy)
DOI: 10.5281/zenodo.5946821
title: Alexithymia and psychological distress in fibromyalgia and chronic migraine: a cross-sectional study

description: This is the processed data for the manuscript "Alexithymia and psychological distress in fibromyalgia and chronic migraine: a cross-sectional study". Dataset refers the prevalence of psychological distress and alexithymia in patients with fibromyalgia and chronic migraine, compared to a healthy control group. To this end, participants were assessed using the Toronto Alexithymia Scale and Hospital Anxiety and Depression Scale. Results suggest a common psychological dysregulation in patients suffering from fibromyalgia and chronic migraine, which manifests with a different degree of intensity and into a different expression of physical symptoms.
description: Funding: Ricerca Corrente 2017-2019, Ministry of Health (Italy)
DOI: 10.5258/soton/d2384
title: Dataset in support of the paper: BRD4: Quantum mechanical protein-ligand binding free energies using the full-protein DFT-based QM-PBSA method

description: Electronic Supporting Information for Publication "BRD4: Quantum mechanical protein-ligand binding free energies using the full-protein DFT-based QM-PBSA method" in PCCP, published in Physical Chemistry Chemical Physics Fully quantum mechanical approaches to calculating protein-ligand free energies of binding have the potential to reduce empiricism and explicitly account for all physical interactions responsible for protein-ligand binding. In this study, we show a realistic test of the linear-scaling DFT-based QM-PBSA method to estimate quantum mechanical protein-ligand binding free energies for a set of ligands binding to the pharmaceutical drug-target bromodomain containing protein 4 (BRD4). We show that quantum mechanical QM-PBSA is a significant improvement over traditional MM-PBSA in terms of accuracy against experiment and ligand rank ordering and that the quantum and classical binding energies are converged to a similar degree. We test the interaction entropy and normal mode entropy correction terms to QM- and MM-PBSA. The data set contains input and output files for DFT calculations performed and outputs for MM-PBSA/GBSA and normal mode analysis calculations.
DOI: 10.14459/2021mp1638110
title: Clinical characteristics and management of neurocysticercosis patients in Europe from 2000–2019: a retrospective assessment of case reports and aggregated data

description: This dataset includes data on cases of neurocysticercosis diagnosed in Europe between 2000 and 2019. Demographic, clinical, radiological and treatment-related data were extracted from published case reports and case series. This study received a “Short Term Scientific Mission” grant from CYSTINET (Cost Action TD1302) and was partially funded by the German Federal Ministry of Education and Research (BMBF) [The Lancet One Health Commission 01KA1912].
DOI: 10.6084/m9.figshare.21276675
title: OTU tables, Metadata, Taxonomy files

description: OTU tables, Metadata and Taxonomy files of 16S rRNA gene and fungal ITS1 region used in the analysis <br>
DOI: 10.5281/zenodo.7182015
title: King Colobus and Western Red Colobus of Taï National Park - microsatellite dataset

description: <strong>Abstract:</strong> We compared the genetic patterns - genetic diversity, population structure, and demographic history - of two African colobine species - King Colobus (<em>Colobus polykomos</em>) and Western Red Colobus (<em>Piliocolobus badius</em>) - in Taï National Park (TNP), Ivory Coast, and Cantanhez Forests National Park (CFNP), Guinea-Bissau, using a dataset of microsatellite loci. While TNP is the largest and best preserved forest of West Africa, CFNP is highly fragmented. Thus, these two forests provide the opportunity of studying the impact of forest status on the maintenance of these species' evolutionary potential. CFNP colobines showed very low genetic diversity, while the populations in TNP still maintain high levels of genetic diversity. A strong signal of population decline was and we found no clear signal of population decrease in Western red colobus and a limited decrease in King colobus. These results suggest larger and historically more stable populations in TNP compared to CFNP. We cannot exclude the possibility that the demographic effects resulting from the recent increase of bushmeat hunting are not yet detectable in TNP using genetic data. Nevertheless, the fact that the TNP colobus populations are highly genetically diverse and maintain large effective population sizes suggests that well-preserved forests are crucial for the maintenance of populations, species and probably for the evolutionary potential in colobines. <strong>Methods:</strong> Blood-derived DNA samples of eight King Colobus (<em>Colobus polykomos</em>) and 20 Western Red Colobus (<em>Piliocolobus badius</em>) were genotyped for eleven and ten, respectively, human-derived nuclear microsatellite loci. Loci were amplified by Polymerase Chain Reaction (PCR), following the protocol optimised by Minhós <em>et al.</em> (2013). PCR products were analysed using an ABI 3130XL Automatic Sequencer at the Genomics Unit of Instituto Gulbenkian de Ciência, Portugal. Alleles were scored using GeneMapper® Software version 4.1 (Applied Biosystems). Each locus was genotyped up to three times per sample and two independent observers scored the genotypes. Genotypes were considered as heterozygous after each allele was observed in at least two independent PCR reactions. This dataset presents the consensus genotypes obtained for each individual at each locus. No GPS data are available for this dataset, although all individuals are known to come from Taï National Park, Ivory Coast. <strong>Usage notes:</strong> The dataset corresponds to two CSV files - one for King Colobus (<em>Colobus polykomos</em>) and another for Western Red Colobus (<em>Piliocolobus badius</em>). The header shows microsatellite names (2 columns per microsatellite, as these are diploid individuals) and each subsequent row corresponds to an individual. The first column exhibits the codes of the individuals. Missing data is coded as 0.
DOI: 10.5281/zenodo.7182014
title: King Colobus and Western Red Colobus of Taï National Park - microsatellite dataset

description: <strong>Abstract:</strong> We compared the genetic patterns - genetic diversity, population structure, and demographic history - of two African colobine species - King Colobus (<em>Colobus polykomos</em>) and Western Red Colobus (<em>Piliocolobus badius</em>) - in Taï National Park (TNP), Ivory Coast, and Cantanhez Forests National Park (CFNP), Guinea-Bissau, using a dataset of microsatellite loci. While TNP is the largest and best preserved forest of West Africa, CFNP is highly fragmented. Thus, these two forests provide the opportunity of studying the impact of forest status on the maintenance of these species' evolutionary potential. CFNP colobines showed very low genetic diversity, while the populations in TNP still maintain high levels of genetic diversity. A strong signal of population decline was and we found no clear signal of population decrease in Western red colobus and a limited decrease in King colobus. These results suggest larger and historically more stable populations in TNP compared to CFNP. We cannot exclude the possibility that the demographic effects resulting from the recent increase of bushmeat hunting are not yet detectable in TNP using genetic data. Nevertheless, the fact that the TNP colobus populations are highly genetically diverse and maintain large effective population sizes suggests that well-preserved forests are crucial for the maintenance of populations, species and probably for the evolutionary potential in colobines. <strong>Methods:</strong> Blood-derived DNA samples of eight King Colobus (<em>Colobus polykomos</em>) and 20 Western Red Colobus (<em>Piliocolobus badius</em>) were genotyped for eleven and ten, respectively, human-derived nuclear microsatellite loci. Loci were amplified by Polymerase Chain Reaction (PCR), following the protocol optimised by Minhós <em>et al.</em> (2013). PCR products were analysed using an ABI 3130XL Automatic Sequencer at the Genomics Unit of Instituto Gulbenkian de Ciência, Portugal. Alleles were scored using GeneMapper® Software version 4.1 (Applied Biosystems). Each locus was genotyped up to three times per sample and two independent observers scored the genotypes. Genotypes were considered as heterozygous after each allele was observed in at least two independent PCR reactions. This dataset presents the consensus genotypes obtained for each individual at each locus. No GPS data are available for this dataset, although all individuals are known to come from Taï National Park, Ivory Coast. <strong>Usage notes:</strong> The dataset corresponds to two CSV files - one for King Colobus (<em>Colobus polykomos</em>) and another for Western Red Colobus (<em>Piliocolobus badius</em>). The header shows microsatellite names (2 columns per microsatellite, as these are diploid individuals) and each subsequent row corresponds to an individual. The first column exhibits the codes of the individuals. Missing data is coded as 0.
DOI: 10.21227/q450-st90
title: Arduino Nano 33 BLE Sense Classification Tasks

description: The dataset contains the data collected using an Arduino Nano 33 BLE Sense for several classification tasks: color detection, keyword spotting, sound frequency recognition, vibration pattern detection, hand-gesture recognition, and vibration intensity detection.