cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.1170131
title: Synthesis and X-Ray Structures of Zinc(II) and Cadmium(II) Heteroleptic Complexes Involving 1,1-Dithiolate and <i>N</i>-Donor Ligands

description: GRAPHICAL ABSTRACT
DOI: 10.6084/m9.figshare.1170132
title: Sample Dataset for Biol2050

description: Alex Filazzola Sample data set
DOI: 10.6084/m9.figshare.1170163.v2
title: Ecotoxicity of Imidacloprid to Aquatic Organisms: Derivation of Water Quality Standards for Peak and Long-Term Exposure

description: ABSTRACTThe neonicotinoid insecticide imidacloprid is among the pesticides that most frequently exceed current water quality standards in Dutch surface waters. Recent research shows that effects of imidacloprid on water organisms occur at concentrations below these standards. Mayflies appear to be particularly sensitive with chronic No Observed Effect Concentrations in the nanogram per liter range. The aim of this study was to derive updated water quality standards in accordance with the methodology of the European Water Framework Directive by evaluating the available recent literature on acute and chronic ecotoxicity of imidacloprid to aquatic organisms in laboratory and semi-field experiments. It is concluded that the standard for long-term exposure should be lowered to 8.3 nanograms per liter; the standard for short-term concentration peaks can be maintained at the current value of 0.2 micrograms per liter. The European Commission set restrictions to the use of imidacloprid-based products to reduce the risks for bees and the Dutch national authorities issued emission reduction measures to protect aquatic life. Future monitoring data will ultimately reveal if these measures are sufficient to meet the newly proposed standards.
DOI: 10.6084/m9.figshare.1170130
title: Determination of pyrrolizidine alkaloids in tea, herbal drugs and honey

description: Honey was previously considered to be one of the main food sources of human pyrrolizidine alkaloid (PA) exposure in Europe. However, comprehensive analyses of honey and tea sampled in the Berlin retail market revealed unexpected high PA amounts in teas. This study comprised the analysis of 87 honey as well as 274 tea samples including black, green, rooibos, melissa, peppermint, chamomile, fennel, nettle, and mixed herbal tea or fruit tea. Total PA concentrations in tea ranged from −1, while a mean value of about 10 µg kg<sup>−1</sup> was found in honey samples. Additionally, herbal drugs were investigated to identify the source of PA in teas. Results suggest that PA in tea samples are most likely a contamination caused by co-harvesting of PA-producing plants. In some cases such as fennel, anise or caraway, it cannot be excluded that these plants are able to produce PA themselves.
DOI: 10.6084/m9.figshare.1170132.v2
title: Sample Dataset for Biol2050

description: Alex Filazzola Sample data set
DOI: 10.6084/m9.figshare.1170128
title: OpenScience&Reproducibility

description: Presentation I gave form the IU Biology EcoLunch Professional Development Series on Sept 15, 2014
DOI: 10.6084/m9.figshare.1170132.v1
title: Sample Dataset for Biol2050

description: Alex Filazzola Sample data set
DOI: 10.6084/m9.figshare.1170131.v2
title: Synthesis and X-Ray Structures of Zinc(II) and Cadmium(II) Heteroleptic Complexes Involving 1,1-Dithiolate and <i>N</i>-Donor Ligands

description: GRAPHICAL ABSTRACT
DOI: 10.6084/m9.figshare.1170112
title: A comparative computational study on molecular structure, NBO analysis, multiple interactions, chemical reactivity and first hyperpolarisability of imatinib mesylate polymorphs using DFT and QTAIM approach

description: Imatinib, a phenylaminopyrimidine compound is a therapeutic drug for treatment of chronic myelogeneous leukaemia and gastrointestinal stromal tumours. It is well known that imatinib mesylate (ImM) exists in two polymorphic forms α and β. In this work, a computational study on molecular properties of ImM polymorphs is presented using density functional theory, B3LYP functional and 6-311G(d,p) as basis set. Natural bond orbital analysis is carried out to investigate the various conjugative and hyperconjugative interactions within the molecule and their second-order stabilisation energy (<i>E</i><sup>(2)</sup>). The local nucleophilic reactivity descriptors such as Fukui functions (), local softness () and electrophilicity indices () analyses are carried out to determine the reactive sites within the molecule. To determine strength and nature of intra- and intermolecular interactions, topological parameters as electron density (ED) (ρ<sub>BCP</sub>), Laplacian of ED (▽<sup>2</sup>ρ<sub>BCP</sub>) and total electron energy density (<i>H</i><sub>BCP</sub>) at bond critical points have been analysed by ‘quantum theory of atoms in molecules’ in detail. The computed first hyperpolarisability (β<sub>0</sub>) for both forms of ImM molecule (10.927 and 10.354 × 10<sup>− 30</sup> esu) suggests that the investigated molecule is an attractive object in future for non-linear optical properties. Molecular electrostatic potential surface of ImM has been mapped to predict the inhibitory activity and binding affinity with a panel of protein tyrosine kinases.
DOI: 10.6084/m9.figshare.1170128.v1
title: OpenScience&Reproducibility

description: Presentation I gave form the IU Biology EcoLunch Professional Development Series on Sept 15, 2014
DOI: 10.6084/m9.figshare.1170130.v1
title: Determination of pyrrolizidine alkaloids in tea, herbal drugs and honey

description: Honey was previously considered to be one of the main food sources of human pyrrolizidine alkaloid (PA) exposure in Europe. However, comprehensive analyses of honey and tea sampled in the Berlin retail market revealed unexpected high PA amounts in teas. Our study comprised the analysis of 87 honey as well as 274 tea samples including black, green, rooibos, melissa, peppermint, chamomile, fennel, nettle and mixed herbal tea or fruit tea. Total PA concentrations in tea ranged from −1, while a mean value of about 10 µg kg<sup>−1</sup> was found in honey samples. Additionally, herbal drugs were investigated to identify the source of PA in teas. Results suggest that PA in tea samples are most likely a contamination caused by co-harvesting of PA producing plants. In some cases such as fennel, anise or melissa it cannot be excluded that these plants are able to produce PA themselves.
DOI: 10.6084/m9.figshare.1170110
title: Salmonella Typhi H58 MinION and Illumina data

description: Here, we report the use of the MinION to resolve the structure of a composite transposon, encoding multidrug resistance, in Salmonella Typhi Haplotype 58 - a multidrug resistant strain that has undergone global expansion. MinION data from a single 18-hour run was used to scaffold Illumina data and identify the chromosomal insertion site and structure of the island.
DOI: 10.6084/m9.figshare.1170131.v1
title: Synthesis and X-Ray Structures of Zinc(II) and Cadmium(II) Heteroleptic Complexes Involving 1,1-Dithiolate and <i>N</i>-Donor Ligands

description: A series of zinc(II) and cadmium(II) complexes, involving a combination of <i>S</i>–donor (xanthates and dithiophosphates) and <i>N</i>-donor (1,10-phen = 1,10-phenanthroline, 2,2′–bipy = 2,2′-bipyridine) ligands, of the composition [Cd(S<sub>2</sub>CO<i>n</i>Pr)<sub>2</sub>(2,2′-bipy)] <b>(1)</b>, [Cd(S<sub>2</sub>CO<i>n</i>Pr)<sub>2</sub>(1,10-phen)] <b>(2)</b>, [Cd(S<sub>2</sub>P(OEt)<sub>2</sub>)<sub>2</sub>(2,2′-bipy)] <b>(3)</b>, [Cd(S<sub>2</sub>P(OEt)<sub>2</sub>)<sub>2</sub>(1,10-phen)] <b>(4)</b>, [Zn(S<sub>2</sub>CO<i>n</i>Pr)<sub>2</sub>(2,2′-bipy)] <b>(5)</b>, [Zn(S<sub>2</sub>CO<i>n</i>Pr)<sub>2</sub>(1,10-phen)] <b>(6)</b>, [Zn(S<sub>2</sub>P(OEt)<sub>2</sub>)<sub>2</sub>(2,2′-bipy)] <b>(7)</b>, and [Zn(S<sub>2</sub>P(OEt)<sub>2</sub>)<sub>2</sub>(1,10-phen)] <b>(8)</b> was prepared. The complexes (<b>1</b>–<b>8</b>) were characterized by elemental analysis and single-crystal X-ray analysis. X-ray structures revealed that the coordination geometries vary from octahedral (complexes <b>1</b>–<b>4</b>), through square-pyramidal (complexes <b>5</b> and <b>6</b>) to tetrahedral (complexes <b>7</b> and <b>8</b>), depending on a combination of the central metal atoms and the corresponding <i>S</i>-donor and <i>N</i>-donor ligands. Similarities and discrepancies among the individual molecular structures as well as noncovalent contacts stabilizing crystal structures are discussed in more detail.
DOI: 10.6084/m9.figshare.1170108
title: Charvis

description: Raw data for P3/P600 experiment, submitted to Cortex. Files were split into individual archives using 7z, and can be unpacked via '7z a ...'. Analysis files are stored at https://github.com/jona-sassenhagen/charvis-analysis
DOI: 10.6084/m9.figshare.1170112.v1
title: A comparative computational study on molecular structure, NBO analysis, multiple interactions, chemical reactivity and first hyperpolarisability of imatinib mesylate polymorphs using DFT and QTAIM approach

description: Imatinib, a phenylaminopyrimidine compound is a therapeutic drug for treatment of chronic myelogeneous leukaemia and gastrointestinal stromal tumours. It is well known that imatinib mesylate (ImM) exists in two polymorphic forms α and β. In this work, a computational study on molecular properties of ImM polymorphs is presented using density functional theory, B3LYP functional and 6-311G(d,p) as basis set. Natural bond orbital analysis is carried out to investigate the various conjugative and hyperconjugative interactions within the molecule and their second-order stabilisation energy (<i>E</i><sup>(2)</sup>). The local nucleophilic reactivity descriptors such as Fukui functions (), local softness () and electrophilicity indices () analyses are carried out to determine the reactive sites within the molecule. To determine strength and nature of intra- and intermolecular interactions, topological parameters as electron density (ED) (ρ<sub>BCP</sub>), Laplacian of ED (▽<sup>2</sup>ρ<sub>BCP</sub>) and total electron energy density (<i>H</i><sub>BCP</sub>) at bond critical points have been analysed by ‘quantum theory of atoms in molecules’ in detail. The computed first hyperpolarisability (β<sub>0</sub>) for both forms of ImM molecule (10.927 and 10.354 × 10<sup>− 30</sup> esu) suggests that the investigated molecule is an attractive object in future for non-linear optical properties. Molecular electrostatic potential surface of ImM has been mapped to predict the inhibitory activity and binding affinity with a panel of protein tyrosine kinases.
DOI: 10.6084/m9.figshare.1170105
title: H125160566.sanger.fa

description: Sanger sequence from PCR products
DOI: 10.6084/m9.figshare.1170130.v2
title: Determination of pyrrolizidine alkaloids in tea, herbal drugs and honey

description: Honey was previously considered to be one of the main food sources of human pyrrolizidine alkaloid (PA) exposure in Europe. However, comprehensive analyses of honey and tea sampled in the Berlin retail market revealed unexpected high PA amounts in teas. This study comprised the analysis of 87 honey as well as 274 tea samples including black, green, rooibos, melissa, peppermint, chamomile, fennel, nettle, and mixed herbal tea or fruit tea. Total PA concentrations in tea ranged from −1, while a mean value of about 10 µg kg<sup>−1</sup> was found in honey samples. Additionally, herbal drugs were investigated to identify the source of PA in teas. Results suggest that PA in tea samples are most likely a contamination caused by co-harvesting of PA-producing plants. In some cases such as fennel, anise or caraway, it cannot be excluded that these plants are able to produce PA themselves.
DOI: 10.6084/m9.figshare.1170108.v1
title: Charvis

description: Raw data for P3/P600 experiment, submitted to Cortex. Files were split into individual archives using 7z, and can be unpacked via '7z a ...'. Analysis files are stored at https://github.com/jona-sassenhagen/charvis-analysis
DOI: 10.6084/m9.figshare.1170103
title: 08-04776_MinION.fastq

description: FASTQ data extracted from HDF5 file using PoreTools (Loman & Quinlan, 2014).
DOI: 10.6084/m9.figshare.1170104
title: H125160566_final_island.fa

description: Consensus sequence of the H58 island in H125160566
DOI: 10.6084/m9.figshare.1170100
title: H125160566_MinION_ON_inc.all.fastq

description: FASTQ file extracted from MinION HDF5 using PoreTools (Loman & Quinlan, 2014).
DOI: 10.6084/m9.figshare.1170103.v1
title: 08-04776_MinION.fastq

description: FASTQ data extracted from HDF5 file using PoreTools (Loman & Quinlan, 2014).
DOI: 10.6084/m9.figshare.1170110.v1
title: Salmonella Typhi H58 MinION and Illumina data

description: Here, we report the use of the MinION to resolve the structure of a composite transposon, encoding multidrug resistance, in Salmonella Typhi Haplotype 58 - a multidrug resistant strain that has undergone global expansion. MinION data from a single 18-hour run was used to scaffold Illumina data and identify the chromosomal insertion site and structure of the island.
DOI: 10.6084/m9.figshare.1170099
title: H125160566_MinION_30_min_inc.fastq

description: FASTQ file extracted from MinION HDF5 using PoreTools (Loman & Quinlan, 2014).
DOI: 10.6084/m9.figshare.1170104.v1
title: H125160566_final_island.fa

description: Consensus sequence of the H58 island in H125160566
DOI: 10.6084/m9.figshare.1170097
title: 08-04776.illumina.fastqs

description: Tar gzipped paired fastq data from HiSeq 2500.
DOI: 10.6084/m9.figshare.1170098
title: Data PLOS ONE - HYPERTRIGLYCERIDEMIC WAIST AND METABOLIC ABNORMALITIES IN BRAZILIAN SCHOOLCHILDREN

description: Data submmited to PLOS ONE a pier - HYPERTRIGLYCERIDEMIC WAIST AND METABOLIC ABNORMALITIES IN BRAZILIAN SCHOOLCHILDREN
DOI: 10.6084/m9.figshare.1170100.v1
title: H125160566_MinION_ON_inc.all.fastq

description: FASTQ file extracted from MinION HDF5 using PoreTools (Loman & Quinlan, 2014).
DOI: 10.6084/m9.figshare.1170098.v1
title: Data PLOS ONE - HYPERTRIGLYCERIDEMIC WAIST AND METABOLIC ABNORMALITIES IN BRAZILIAN SCHOOLCHILDREN

description: Data submmited to PLOS ONE a pier - HYPERTRIGLYCERIDEMIC WAIST AND METABOLIC ABNORMALITIES IN BRAZILIAN SCHOOLCHILDREN
DOI: 10.6084/m9.figshare.1170099.v1
title: H125160566_MinION_30_min_inc.fastq

description: FASTQ file extracted from MinION HDF5 using PoreTools (Loman & Quinlan, 2014).
DOI: 10.6084/m9.figshare.1170110.v2
title: Salmonella Typhi H58 MinION and Illumina data

description: Here, we report the use of the MinION to resolve the structure of a composite transposon, encoding multidrug resistance, in Salmonella Typhi Haplotype 58 - a multidrug resistant strain that has undergone global expansion. MinION data from a single 18-hour run was used to scaffold Illumina data and identify the chromosomal insertion site and structure of the island.
DOI: 10.6084/m9.figshare.1170096
title: H125160566.illumina.fastqs

description: A tar gzipped file of paired end Illumina GAII fastqs.
DOI: 10.6084/m9.figshare.1170097.v1
title: 08-04776.illumina.fastqs

description: Tar gzipped paired fastq data from HiSeq 2500.
DOI: 10.6084/m9.figshare.1170110.v3
title: Salmonella Typhi H58 MinION and Illumina data

description: Here, we report the use of the MinION to resolve the structure of a composite transposon, encoding multidrug resistance, in Salmonella Typhi Haplotype 58 - a multidrug resistant strain that has undergone global expansion. MinION data from a single 18-hour run was used to scaffold Illumina data and identify the chromosomal insertion site and structure of the island.
DOI: 10.6084/m9.figshare.1170096.v1
title: H125160566.illumina

description: A tar gzipped file of paired end Illumina GAII fastqs.
DOI: 10.6084/m9.figshare.1170110.v4
title: Salmonella Typhi H58 MinION and Illumina data

description: Here, we report the use of the MinION to resolve the structure of a composite transposon, encoding multidrug resistance, in Salmonella Typhi Haplotype 58 - a multidrug resistant strain that has undergone global expansion. MinION data from a single 18-hour run was used to scaffold Illumina data and identify the chromosomal insertion site and structure of the island.
DOI: 10.6084/m9.figshare.1170096.v3
title: H125160566.illumina.fastqs

description: A tar gzipped file of paired end Illumina GAII fastqs.
DOI: 10.6084/m9.figshare.1170096.v2
title: H125160566.illumina.fastq

description: A tar gzipped file of paired end Illumina GAII fastqs.
DOI: 10.6084/m9.figshare.1170077
title: User Requirements for Two Digital Humanities Projects: PoliMedia and Oral History Today [dataset]

description: Dataset to accompany the paper 'User Required? On the Value of User Research in the Digital Humanities', to be published in the CLARIN Annual Conference 2014 proceedings. Dataset contains user requirements stated in interviews of initial user requirements elicitation for the Digital Humanitities projects PoliMedia and Oral History Today.
DOI: 10.6084/m9.figshare.1170072
title: UCL RCUK open access papers 2013-14

description: This report sets out UCL’s compliance with the RCUK Open Access Policy during the reporting period 1 April 2013 – 31 July 2014. It is to be read in conjunction with the accompanying document UCL RCUK report 2013-14, available at http://discovery.ucl.ac.uk/1447872/, which sets out the reporting methods used to generate the data.
DOI: 10.6084/m9.figshare.1170077.v1
title: Too Many Varied User Requirements for Digital Humanities Projects

description: Dataset to accompany the paper 'Too Many Varied User Requirements for Digital Humanities Projects', to be presented at CLARIN Annual Conference 2014. Dataset contains user requirements stated in interviews of initial user requirements elicitation for the Digital Humanitities projects PoliMedia and Oral History Today.
DOI: 10.6084/m9.figshare.1170080.v1
title: Library Skills Religious Studies UvA (2014-2015)

description: Manual Researh Master Library Religious Studies University of Amsterdam, made in september 2014
DOI: 10.6084/m9.figshare.1170072.v2
title: UCL RCUK open access papers 2013-14

description: This report sets out UCL’s compliance with the RCUK Open Access Policy during the reporting period 1 April 2013 – 31 July 2014. It is to be read in conjunction with the accompanying document UCL RCUK report 2013-14, available at http://discovery.ucl.ac.uk/1447872/, which sets out the reporting methods used to generate the data.
DOI: 10.6084/m9.figshare.1170072.v1
title: UCL RCUK open access papers 2013-14

description: This report sets out UCL’s compliance with the RCUK Open Access Policy during the reporting period 1 April 2013 – 31 July 2014. It is to be read in conjunction with the accompanying document UCL RCUK report 2013-14, available at http://discovery.ucl.ac.uk/1447872/, which sets out the reporting methods used to generate the data.
DOI: 10.6084/m9.figshare.1170077.v2
title: Too Many Varied User Requirements for Digital Humanities Projects [dataset]

description: Dataset to accompany the paper 'Too Many Varied User Requirements for Digital Humanities Projects', to be presented at CLARIN Annual Conference 2014. Dataset contains user requirements stated in interviews of initial user requirements elicitation for the Digital Humanitities projects PoliMedia and Oral History Today.
DOI: 10.6084/m9.figshare.1170080.v2
title: Library Skills Religious Studies UvA (2014-2015)

description: Manual Researh Master Library Religious Studies University of Amsterdam, made in september 2014
DOI: 10.6084/m9.figshare.1170077.v3
title: User Requirements for Two Digital Humanities Projects: PoliMedia and Oral History Today

description: Dataset to accompany the paper 'Too Many Varied User Requirements for Digital Humanities Projects', to be presented at CLARIN Annual Conference 2014. Dataset contains user requirements stated in interviews of initial user requirements elicitation for the Digital Humanitities projects PoliMedia and Oral History Today.
DOI: 10.6084/m9.figshare.1170047
title: Revised version of File S6 from Linheiro & Bergman 2012

description: A revised version of File S6 from Linheiro & Bergman 2012 that corrects the number of reads supporting each target site duplication. The originally reported data file provided incorrect read support counts based only on the first strain in which the TE insertion was identified, rather than the total number of read counts from all strains merge across the dataset. For 1,606 TE insertions that are present in more than one strain identified using Illumina sequencing, the corrected number of reads supporting the TE insertion is higher than originally reported. The location, strand and TE family for all 8,024 TE insertion sites identified using Illumina seqeuncing in Linheiro & Bergman 2012 is unchanged. None of the main conclusions of Linheiro & Bergman 2012 are affected by this error.
DOI: 10.6084/m9.figshare.1170077.v4
title: User Requirements for Two Digital Humanities Projects: PoliMedia and Oral History Today [dataset]

description: Dataset to accompany the paper 'User Required? On the Value of User Research in the Digital Humanities', to be published in the CLARIN Annual Conference 2014 proceedings. Dataset contains user requirements stated in interviews of initial user requirements elicitation for the Digital Humanitities projects PoliMedia and Oral History Today.
DOI: 10.6084/m9.figshare.1170080.v3
title: Library Skills Religious Studies UvA (2014-2015)

description: Manual Researh Master Library Religious Studies University of Amsterdam, made in september 2014
DOI: 10.6084/m9.figshare.1170046
title: Revised version of File S1 from Linheiro & Bergman 2012

description: A revised version of File S1 from Linheiro & Bergman 2012 that corrects the number of reads supporting each target site duplication. The originally reported data file provided incorrect read support counts based only on the first strain in which the TE insertion was identified, rather than the total number of read counts from all strains merged across the entire dataset. For 461 TE insertions that are present in more than one strain identified using 454 sequencing, the corrected number of reads supporting the TE insertion is higher than originally reported. The location, strand and TE family for 3,379 out of 3,386 TE insertion sites identified using 454 sequencing in Linheiro & Bergman 2012 is unchanged. For 7 out of the 3,386 TE insertions identified using 454 sequencing, properly merging reads across strains led to differences in location, strand or TE family predicted. None of the main conclusions of Linheiro & Bergman 2012 are affected by this error.
DOI: 10.6084/m9.figshare.1170047.v1
title: Revised version of File S6 from Linheiro & Bergman 2012

description: A revised version of File S6 from Linheiro & Bergman 2012 that corrects the number of reads supporting each target site duplication. The originally reported data file provided incorrect read support counts based only on the first strain in which the TE insertion was identified, rather than the total number of read counts from all strains merge across the dataset. For 1,606 TE insertions that are present in more than one strain identified using Illumina sequencing, the corrected number of reads supporting the TE insertion is higher than originally reported. The location, strand and TE family for all 8,024 TE insertion sites identified using Illumina seqeuncing in Linheiro & Bergman 2012 is unchanged. None of the main conclusions of Linheiro & Bergman 2012 are affected by this error.
DOI: 10.6084/m9.figshare.1170080.v4
title: Library Skills Research Master Science of Religion (2015-2016)

description: Manual Researh Master Library Religious Studies University of Amsterdam, made in september 2014