cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc2d85xs
title: CCDC 2212405: Experimental Crystal Structure Determination

description: Related Article: Nils Schröder, Marc Schmidtmann, Henrik Mouritsen, Jens Christoffers|2023|Eur.J.Org.Chem.|26|e202201327|doi:10.1002/ejoc.202201327
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.cc2d870y
title: CCDC 2212439: Experimental Crystal Structure Determination

description: Related Article: Nils Schröder, Marc Schmidtmann, Henrik Mouritsen, Jens Christoffers|2023|Eur.J.Org.Chem.|26|e202201327|doi:10.1002/ejoc.202201327
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.cc2d871z
title: CCDC 2212440: Experimental Crystal Structure Determination

description: Related Article: Nils Schröder, Marc Schmidtmann, Henrik Mouritsen, Jens Christoffers|2023|Eur.J.Org.Chem.|26|e202201327|doi:10.1002/ejoc.202201327
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.cc2d8bcd
title: CCDC 2212543: Experimental Crystal Structure Determination

description: Related Article: Xia Li, Debobroto Sensharma, Varvara I. Nikolayenko, Shaza Darwish, Andrey A. Bezrukov, Naveen Kumar, Wansheng Liu, Xiang-Jing Kong, Zhenjie Zhang, Michael J. Zaworotko|2023|Chem.Mater.|35|783|doi:10.1021/acs.chemmater.2c03662
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: 10.6084/m9.figshare.22771025
title: First-Generation Professionals' Mixed Methods Data

description: The dataset is a comprehensive collection of both quantitative and qualitative data that offers unique insights into the experiences of first- and continuing-generation professionals in the United States. The quantitative measures used in this study include widely used and reliable assessments of well-being (WHO-5; Topp et al., 2015), generalized anxiety disorder (GAD-7; Spitzer et al., 2006), depression (PHQ-9; Kroenke et al., 2001), performance failure appraisal (PFAI-S; Conroy et al., 2002), and standards subscale of the Short Almost Perfect Scale (SAPS; Rice et al., 2014). These assessments provide a comprehensive picture of the participants' psychological well-being in their professional careers. <br> In addition to quantitative measures, the dataset includes rich qualitative responses that provide a deeper understanding of the psychological implications of being a first-generation professional. These open-ended questions were thoughtfully constructed by the author and allow participants to provide nuanced responses. The qualitative data offers insights into how first-generation identity influences overall well-being, the experience of impostor phenomenon, and the ways participants seek support during times of professional distress and burnout. <br> The inclusion of both quantitative and qualitative data makes this dataset valuable for researchers and practitioners seeking to better understand the experiences of first- and continuing-generation professionals. The diverse range of measures used in this study provides a comprehensive view of participants' well-being, while the qualitative responses offer a rich understanding of the psychological implications of being a first-generation professional in the United States.
DOI: 10.6084/m9.figshare.22771025.v1
title: First-Generation Professionals' Mixed Methods Data

description: The dataset is a comprehensive collection of both quantitative and qualitative data that offers unique insights into the experiences of first- and continuing-generation professionals in the United States. The quantitative measures used in this study include widely used and reliable assessments of well-being (WHO-5; Topp et al., 2015), generalized anxiety disorder (GAD-7; Spitzer et al., 2006), depression (PHQ-9; Kroenke et al., 2001), performance failure appraisal (PFAI-S; Conroy et al., 2002), and standards subscale of the Short Almost Perfect Scale (SAPS; Rice et al., 2014). These assessments provide a comprehensive picture of the participants' psychological well-being in their professional careers. <br> In addition to quantitative measures, the dataset includes rich qualitative responses that provide a deeper understanding of the psychological implications of being a first-generation professional. These open-ended questions were thoughtfully constructed by the author and allow participants to provide nuanced responses. The qualitative data offers insights into how first-generation identity influences overall well-being, the experience of impostor phenomenon, and the ways participants seek support during times of professional distress and burnout. <br> The inclusion of both quantitative and qualitative data makes this dataset valuable for researchers and practitioners seeking to better understand the experiences of first- and continuing-generation professionals. The diverse range of measures used in this study provides a comprehensive view of participants' well-being, while the qualitative responses offer a rich understanding of the psychological implications of being a first-generation professional in the United States.
DOI: 10.6084/m9.figshare.22771100
title: Spain crop percolation output files

description: <strong>Spatial resolution</strong>: 0.1ºx0.1º<br> <strong>Temporal resolution</strong>: daily (simulation) and annual (output)<br> <strong>Timeline</strong>: 1981-2019<br> <strong>Units</strong>: mm/yr<br> <br> - <em><strong>Crop_globwat</strong></em>: <br> Contains raster files of (i) irrigation (irr), percolation (perc) and potential percolation (pot_perc) for all crops and irrigation systems and (ii) mean annual precipitation as well as mean annual fraction of percolation relative to irrigation+precipitation for all crops and irrigation systems;<br> <br> <br> - <em><strong>Plots</strong></em>:<br> Contain plots for each province in Spain of the ean annual precipitation as well as mean annual fraction of percolation relative to irrigation+precipitation for all crops and irrigation systems;
DOI: 10.6084/m9.figshare.22771100.v1
title: Spain crop percolation output files

description: <strong>Spatial resolution</strong>: 0.1ºx0.1º<br> <strong>Temporal resolution</strong>: daily (simulation) and annual (output)<br> <strong>Timeline</strong>: 1981-2019<br> <strong>Units</strong>: mm/yr<br> <br> - <em><strong>Crop_globwat</strong></em>: <br> Contains raster files of (i) irrigation (irr), percolation (perc) and potential percolation (pot_perc) for all crops and irrigation systems and (ii) mean annual precipitation as well as mean annual fraction of percolation relative to irrigation+precipitation for all crops and irrigation systems;<br> <br> <br> - <em><strong>Plots</strong></em>:<br> Contain plots for each province in Spain of the ean annual precipitation as well as mean annual fraction of percolation relative to irrigation+precipitation for all crops and irrigation systems;
DOI: 10.5523/bris.iaar3yzlt7fp2llz8lb5terqz
title: Data from the CoBalT trial and long-term follow-up

description: The CoBalT trial was a randomised controlled trial that examined the clinical (and cost-) effectiveness of cognitive behavioural therapy (CBT) as an adjunct to pharmacotherapy for patients with treatment resistant depression in primary care compared with usual GP care (pharmacotherapy). Participants in the trial were followed up for 12 months. A subsequent long-term follow-up was conducted approximately 4 years after randomisation. As part of any application to use this trial dataset, researchers are strongly encouraged to consider collaboration with the CoBalT team who generated the data. The Chief Investigator for the CoBalT trial was Professor Nicola Wiles (ORCID: 0000-0002-5250-3553).
DOI: 10.5523/bris.1vtmo9w9q5iwl242mm5gq31h1r
title: GENPOD trial dataset

description: Dataset from the GENPOD trial (ISRCTN31345163) As part of any application to use this trial dataset, researchers are strongly encouraged to consider collaboration with the GENPOD team who generated the data. The Chief Investigator for the GENPOD trial was Professor Glyn Lewis (ORCID: 0000-0001-5205-8245).
DOI: 10.5281/zenodo.7075040
title: Twist Whole-Exome Sequencing Dataset - High Coverage - WGGC SIG4 Benchmarking

description: GIAB Reference Genome for Benchmarking Initiatives in the West German Genome Center (WGGC) - SIG4. Twist Whole-Exome Sequencing Dataset - High Coverage - 200M Reads.
description: {"references": ["Krusche, P., Trigg, L., Boutros, P.C. et al. Best practices for benchmarking germline small-variant calls in human genomes. Nat Biotechnol 37, 555\u2013560 (2019)", "Zook, J., Catoe, D., McDaniel, J. et al. Extensive sequencing of seven human genomes to characterize benchmark reference materials. Sci Data 3, 160025 (2016)", "Wagner, J., Olson, N.D., Harris, L. et al. Curated variation benchmarks for challenging medically relevant autosomal genes. Nat Biotechnol 40, 672\u2013680 (2022)"]}
DOI: 10.5281/zenodo.7900872
title: Supplemental Material for Manuscript: The Heterogeneity of Social Network and Institutional Covariance in the American Southeast

description: Supplemental Material for Manuscript: The Heterogeneity of Social Network and Institutional Covariance in the American Southeast
DOI: 10.5281/zenodo.7900871
title: Supplemental Material for Manuscript: The Heterogeneity of Social Network and Institutional Covariance in the American Southeast

description: Supplemental Material for Manuscript: The Heterogeneity of Social Network and Institutional Covariance in the American Southeast
DOI: 10.6084/m9.figshare.22687278
title: <i>In vitro</i> and <i>in silico</i> computational methods for assessing vaginal permeability

description: Vaginal administration is an important alternative to the oral route for both topical and systemic use. Therefore, the development of reliable in silico methods for the study of drugs permeability is becoming popular in order to avoid time-consuming and costly experiments. In the current study, Franz cells and appropriate HPLC or ESI-Q/MS analytical methods were used to experimentally measure the apparent permeability coefficient (<i>P</i><sub>app</sub>) of 108 compounds (drugs and non-drugs). <i>P</i><sub>app</sub> values were then correlate with 75 molecular descriptors (physicochemical, structural, and pharmacokinetic) by developing two Quantitative Structure Permeability Relationship (QSPR) models, a Partial Least Square (PLS) and a Support Vector Machine (SVM). Both were validated by internal, external and cross-validation. Based on the calculated statistical parameters (PLS model A: <i>R</i><sup>2</sup> = 0.673 and <i>Q</i><sup>2</sup> = 0.594, PLS model B: <i>R</i><sup>2</sup> = 0.902 and <i>Q</i><sup>2</sup> = 0.631, SVM: <i>R</i><sup>2</sup> = 0.708 and <i>Q</i><sup>2</sup> = 0.758). SVM presents higher predictability while PLS adequately interprets the theory of permeability. The most important parameters for vaginal permeability were found to be the relative PSA, logP, logD, water solubility and fraction unbound (FU). Respectively, the combination of both models could be a useful tool for understanding and predicting the vaginal permeability of drug candidates.
DOI: 10.6084/m9.figshare.22687278.v1
title: <i>In vitro</i> and <i>in silico</i> computational methods for assessing vaginal permeability

description: Vaginal administration is an important alternative to the oral route for both topical and systemic use. Therefore, the development of reliable in silico methods for the study of drugs permeability is becoming popular in order to avoid time-consuming and costly experiments. In the current study, Franz cells and appropriate HPLC or ESI-Q/MS analytical methods were used to experimentally measure the apparent permeability coefficient (<i>P</i><sub>app</sub>) of 108 compounds (drugs and non-drugs). <i>P</i><sub>app</sub> values were then correlate with 75 molecular descriptors (physicochemical, structural, and pharmacokinetic) by developing two Quantitative Structure Permeability Relationship (QSPR) models, a Partial Least Square (PLS) and a Support Vector Machine (SVM). Both were validated by internal, external and cross-validation. Based on the calculated statistical parameters (PLS model A: <i>R</i><sup>2</sup> = 0.673 and <i>Q</i><sup>2</sup> = 0.594, PLS model B: <i>R</i><sup>2</sup> = 0.902 and <i>Q</i><sup>2</sup> = 0.631, SVM: <i>R</i><sup>2</sup> = 0.708 and <i>Q</i><sup>2</sup> = 0.758). SVM presents higher predictability while PLS adequately interprets the theory of permeability. The most important parameters for vaginal permeability were found to be the relative PSA, logP, logD, water solubility and fraction unbound (FU). Respectively, the combination of both models could be a useful tool for understanding and predicting the vaginal permeability of drug candidates.
DOI: 10.3886/e100188v2-138166
title: Guided and unguided Internet-based treatment for problematic alcohol use

description: <b>Background:</b> The Internet has increasingly been studied as mode of delivery for interventions targeting problematic alcohol use. Most interventions have been fully automated, but some research suggests that adding counselor guidance may improve alcohol consumption outcomes. <b> </b> <b>Methods:</b> An eight-module Internet-based self-help program based on cognitive behavioral therapy (CBT) was tested among Internet help-seekers. Eighty participants with problematic alcohol use according to the Alcohol Use Disorders Identification Test (AUDIT; scores of ≥ 6 for women and ≥ 8 for men) were recruited online from an open access website and randomized into three different groups. All groups were offered the same self-help program, but participants in two of the three groups received Internet-based counselor guidance in addition to the self-help program. One of the guidance groups was given a choice between guidance via asynchronous text messages or synchronous text-based chat, while the other guidance group received counselor guidance via asynchronous text messages only. <b> </b> <b>Results:</b> In the choice group, 65% (13 of 20 participants) chose guidance via asynchronous text messages. At the 10-week post-treatment follow-up, an intention-to-treat (ITT) analysis showed that participants in the two guidance groups (choice and messages) reported significantly lower past week alcohol consumption compared to the group without guidance; 10.8 (SD=12.1) versus 22.6 (SD=18.4); p=0.001; Cohen’s d=0.77. Participants in both guidance groups reported significantly lower scores on the AUDIT at follow-up compared to the group without guidance, with a mean score of 14.4 (SD=5.2) versus 18.2 (SD=5.9); p=0.003; Cohen’s d=0.68. A higher proportion of participants in the guidance groups said that they would recommend the program compared to the group without guidance (81% for choice; 93% for messages versus 47% for self-help). <b> </b> <b>Conclusion:</b> Self-help programs for problematic alcohol use can be more effective in reducing alcohol consumption over a 10-week period when counselor guidance is added.
DOI: 10.5519/qd.if7f54ps
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (1 records)
DOI: 10.5519/qd.i5cc5m93
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (1 records)
DOI: 10.5281/zenodo.7897784
title: Data for "Callisto's Atmosphere: The Oxygen Enigma" by Carberry Mogan, et al., 2023

description: Data files corresponding to the publication "Callisto’s atmosphere: The oxygen enigma" by Carberry Mogan, et al., 2023. See also doi:10.5281/zenodo.6784734 for additional files and further information.
description: Supported by the National Aeronautics and Space Administration's Solar System Workings Program (grant numbers 80NSSC21K0152 and 80NSSC22K0097) and New Frontiers Data Analysis Program (grant number 80NSSC21K0823).
DOI: 10.5281/zenodo.7897783
title: Data for "Callisto's Atmosphere: The Oxygen Enigma" by Carberry Mogan, et al., 2023

description: Data files corresponding to the publication "Callisto’s atmosphere: The oxygen enigma" by Carberry Mogan, et al., 2023. See also doi:10.5281/zenodo.6784734 for additional files and further information.
description: Supported by the National Aeronautics and Space Administration's Solar System Workings Program (grant numbers 80NSSC21K0152 and 80NSSC22K0097) and New Frontiers Data Analysis Program (grant number 80NSSC21K0823).
DOI: 10.15132/10000197
title: Climate change risk to raw water quality data set 1: Catchment characteristics

description: The data was created as part of a PhD thesis investigating links between catchment characteristics and water quality to assess impacts of climate change on raw water quality. The file contains information describing catchment characteristics for public water supply sources in Scotland. The data were created using catchment boundaries and freely available datasets describing natural and anthropogenic conditions (see ReadMe for further description). The dataset comprises the full set of catchments provided by Scotland's public water supplier, Scottish Water.
DOI: 10.5517/ccdc.csd.cc2cb8qq
title: CCDC 2184623: Experimental Crystal Structure Determination

description: Related Article: Lu Sun, Linlin Chen, Zihui Yang, Xuebao Sun, Daojun Jin, Yigui Qiu, Wen Gu|2023|J. Food Comp. Anal.|120|105316|doi:10.1016/j.jfca.2023.105316
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.cc2b0myy
title: CCDC 2145570: Experimental Crystal Structure Determination

description: Related Article: Jasneet Rana, R.P. Chaudhary|2023|Chem.Phys.|571|111935|doi:10.1016/j.chemphys.2023.111935
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.cc2ckpf2
title: CCDC 2191744: Experimental Crystal Structure Determination

description: Related Article: Jasneet Rana, R.P. Chaudhary|2023|Chem.Phys.|571|111935|doi:10.1016/j.chemphys.2023.111935
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.cc2d9p2h
title: CCDC 2213836: Experimental Crystal Structure Determination

description: Related Article: Cary R. Stennett, Joseph Q. Nguyen, Joseph W. Ziller, William J. Evans|2023|Organometallics|42|696|doi:10.1021/acs.organomet.3c00074
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: 10.6084/m9.figshare.22771184
title: Camera trap summary - Cocha Cashu Biological Station, Manu National Park, Peru

description: This dataset has camera trap station ID's as rows and camera trap set up and species record summaries as columns: <br> n_species = The total number of species captured at the camera station during the camera trapping period. setup_date = The date the camera trap was installed and turned on. first_image = The date the first image was taken. last_image = The date the last image was taken. retreival_date = The date the camera trap was turned off and taken down. n_nights_total = The total number of nights the camera trap was out in the field. n_nights_active = The total number of nights the camera trap was operational in the field. n_cameras = The number of camera traps at the camera station. species = Species captured (common names), including birds. n_events = The total number of independent capture events of the species. relabund = The relative abundance of the species. <br> Data was collected using camera traps in Manu National Park, Madre de Dios, Peru at Cocha Cashu Biological Station (2019, July-August, dry season). Camera ID codes include code "CT_No." , for single traps or "Name_PCT" for paired traps. Single traps were spaced 500m in a regular grid, and paired traps were placed inside the grid originally part of an individual jaguar identification study. Traps were installed 30 - 60 cm above the ground on a tree on access trails and were active for 24 hrs/day. Trapping effort was 1,312 trap nights. <br> Independent species capture events, dates, and times were extracted in R statistical programming language using the Camtrap R package. Photos of the same species within the same hour were excluded to maintain independent capture events. The relative abundance for each species was calculated as the number of independent capture events divided by the total number of nights each camera was active and then the result was multiplied by 100.