cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17632/37jrpmyz3t.1
title: StringSpinner - adding spin to the PYTHIA string fragmentation

description: StringSpinner is a plugin allowing for the introduction of spin effects in the hadronization part of the PYTHIA 8 event generator. In this first version the implementation is limited to handling pesudoscalar mesons in events without parton showers. The spin effects are generated by propagating the quark polarization along the fragmentation chain according to the rules of the quantum mechanical string+3P_0 model. By using parametrizations for the transversity parton distribution functions, StringSpinner allows to simulate the polarized semi inclusive deep inelastic scattering process on protons and neutrons. The instructions to use StringSpinner and to modify the parametrizations of the transversity distribution functions are presented, as well as an example of the calculation of the Collins asymmetries as obtained from simulations of the transversely polarized semi inclusive deep inelastic scattering process.
DOI: 10.7916/k2k4-p867
title:  Data for: A data-driven approach for the disaggregation of building-sector heating and cooling loads from hourly utility load data
DOI: 10.5517/ccdc.csd.cc1zfp7b
title: CCDC 1830402: Experimental Crystal Structure Determination

description: Related Article: Lorenzo Biancalana, Sara Fulignati, Claudia Antonetti, Stefano Zacchini, Giacomo Provinciali, Guido Pampaloni, Anna Maria Raspolli Galletti, Fabio Marchetti|2018|New J.Chem.|42|17574|doi:10.1039/C8NJ03569E
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.cc20t5df
title: CCDC 1871234: Experimental Crystal Structure Determination

description: Related Article: Brian W. Skelton, George A. Koutsantonis, Mark Walkey|2018|CSD Communication|||
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.cc2545xf
title: CCDC 2000024: Experimental Crystal Structure Determination

description: Related Article: W. Clegg, R.W. Harrington|2020|CSD Communication|||
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.cc2545yg
title: CCDC 2000025: Experimental Crystal Structure Determination

description: Related Article: W. Clegg, R.W. Harrington|2020|CSD Communication|||
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.cc25461l
title: CCDC 2000028: Experimental Crystal Structure Determination

description: Related Article: W. Clegg, R.W. Harrington|2020|CSD Communication|||
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.cc25467s
title: CCDC 2000034: Experimental Crystal Structure Determination

description: Related Article: W. Clegg, R.W. Harrington|2020|CSD Communication|||
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.cc2500nw
title: CCDC 1996017: Experimental Crystal Structure Determination

description: Related Article: Mark A. Wright and Joseph A. Wright|2020|CSD Communication|||
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.cc29l7ms
title: CCDC 2132695: Experimental Crystal Structure Determination

description: Related Article: Gabriela Tejeda, Dmitry S. Belov, Didac A. Fenoll, Kelly L. Rue, Charlene Tsay, Xavier Solans-Monfort, Konstantin V. Bukhryakov|2022|Organometallics|41|361|doi:10.1021/acs.organomet.2c00013
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.cc29l7pv
title: CCDC 2132697: Experimental Crystal Structure Determination

description: Related Article: Gabriela Tejeda, Dmitry S. Belov, Didac A. Fenoll, Kelly L. Rue, Charlene Tsay, Xavier Solans-Monfort, Konstantin V. Bukhryakov|2022|Organometallics|41|361|doi:10.1021/acs.organomet.2c00013
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.cc20938q
title: CCDC 1855792: Experimental Crystal Structure Determination

description: Related Article: Sandra E. Trentowsky, Alan J. Lough, Robert H. Morris|2018|Polyhedron|156|342|doi:10.1016/j.poly.2018.09.056
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.24033702
title: <b>A two-wave cross-lagged panel modelling of learner feedback literacy: perceived usefulness of feedback, motivation to use feedback, and feedback action</b>

description: Longitudinal data of learner feedback literacy constructs
DOI: 10.6084/m9.figshare.22730459
title: Supplementary Information for "AI-assisted structural consensus-proteome prediction of human monkeypox viruses isolated within a year after the 2022 multi-country outbreak" containing Data S1-S5 as well as 3D structural models of ORF ID_5754 and the MPX consensus proteome (April2022 to April2023)

description: The monkeypox virus (MPX) belongs to the orthopoxvirus genus of the <em>Poxviridae</em> family, is endemic in parts of Africa, and causes a disease in humans similar to smallpox. The most recent outbreak of MPX is already affecting 110 countries with 86,956 confirmed cases since May 2022 and has consequently become a focus of interest. In particular, a molecular understanding of the virus is essential to study infection processes and pathogen-host interactions, predict tropism changes, or guide drug-development and -discovery as well as vaccine-development or -adaptation at a very early stage. Here we provide the structural proteome of the currently circulating MPX virus: We computed a consensus genome sequence from 3,713 viral isolates sampled during one year after the outbreak and predicted the structure of 210 proteins contained in this consensus genome with AlphaFold2 and ESMFold, as well as, for 148 proteins, which matched to proteins deposited in the PDB, with homology modeling. In total, 568 distinctive structural models are contained within the folder provided here. <br> <br> Data S1 | The consensus genome sequence generated from 3,713 monkeypox genome sequences, which were sampled within one year after the 2022 MPX outbreak, in FASTA format (DataS1_consensus_genome.fasta). <br> Data S2 | A csv file containing the composition and conservation data of the consensus genome sequence (DataS2_conservation_consensus_genome.csv). <br> Data S3 | A set of proteins which serve as the reference proteome, consisting of 179 proteins contained in the NCBI Reference Sequence NC_063383.1, extended with additional 32 proteins contained in MN648051.1 (DataS3_NCBI_reference_proteome.fasta). <br> Data S4 | This dataset contains the protein sequences of 10,580 characteristic candidate ORFs, their position in the genome sequence, BLASTP results of searches in standard databases, topology predictions, modeling information, as well as mutation analyses (DataS4_consensus_proteome_analyses.csv). <br> Data S5 | An acknowledgment table including accession numbers and the origin of the processed sequences (DataS5_GISAID_acknowledgement_table.pdf).
DOI: 10.6084/m9.figshare.22730459.v4
title: Supplementary Information for "AI-assisted structural consensus-proteome prediction of human monkeypox viruses isolated within a year after the 2022 multi-country outbreak" containing Data S1-S5 as well as 3D structural models of ORF ID_5754 and the MPX consensus proteome (April2022 to April2023)

description: The monkeypox virus (MPX) belongs to the orthopoxvirus genus of the <em>Poxviridae</em> family, is endemic in parts of Africa, and causes a disease in humans similar to smallpox. The most recent outbreak of MPX is already affecting 110 countries with 86,956 confirmed cases since May 2022 and has consequently become a focus of interest. In particular, a molecular understanding of the virus is essential to study infection processes and pathogen-host interactions, predict tropism changes, or guide drug-development and -discovery as well as vaccine-development or -adaptation at a very early stage. Here we provide the structural proteome of the currently circulating MPX virus: We computed a consensus genome sequence from 3,713 viral isolates sampled during one year after the outbreak and predicted the structure of 210 proteins contained in this consensus genome with AlphaFold2 and ESMFold, as well as, for 148 proteins, which matched to proteins deposited in the PDB, with homology modeling. In total, 568 distinctive structural models are contained within the folder provided here. <br> <br> Data S1 | The consensus genome sequence generated from 3,713 monkeypox genome sequences, which were sampled within one year after the 2022 MPX outbreak, in FASTA format (DataS1_consensus_genome.fasta). <br> Data S2 | A csv file containing the composition and conservation data of the consensus genome sequence (DataS2_conservation_consensus_genome.csv). <br> Data S3 | A set of proteins which serve as the reference proteome, consisting of 179 proteins contained in the NCBI Reference Sequence NC_063383.1, extended with additional 32 proteins contained in MN648051.1 (DataS3_NCBI_reference_proteome.fasta). <br> Data S4 | This dataset contains the protein sequences of 10,580 characteristic candidate ORFs, their position in the genome sequence, BLASTP results of searches in standard databases, topology predictions, modeling information, as well as mutation analyses (DataS4_consensus_proteome_analyses.csv). <br> Data S5 | An acknowledgment table including accession numbers and the origin of the processed sequences (DataS5_GISAID_acknowledgement_table.pdf).
DOI: 10.25375/uct.22930607.v3
title: Optimal dosing of 1st line antituberculosis and antiretroviral drugs in children.

description: Datic - Optimal dosing of 1st line antituberculosis and antiretroviral drugs in children (a pharmacokinetic study) This trial is registered on clinicaltrials.gov: NCT01637558. PI: Prof. Helen McIlleron <br> This pharmacokinetic study enrolled children living with and without HIV up to 12 years and weighing 1.5–30 kg receiving standard first-line antituberculosis treatment between November 2012 to June 2017, in Blantyre, Malawi, and Cape Town, South Africa. Children with acute severe illness were excluded from participation. Intensive pharmacokinetic sampling was performed at least 2 weeks after starting treatment during the initial 2-month intensive phase. Before and after pharmacokinetic evaluation, the standard of care treatment was delivered using interim dosing guidelines for FDCs available in the public health sector at the time, with the goal to come as close as possible to the WHO 2010 guidelines. At the time of the study, an FDC product providing drug ratios suited to the revised 2010 WHO recommendations was not available. Therefore, on the day of pharmacokinetic evaluation, single drug formulations were used in doses according to WHO 2010 guidelines. <br> Intensively sampled pharmacokinetic data of rifampicin, isoniazid, and pyrazinamide in pediatric patients in NONMEM format is available. The assay methods were validated over the concentration ranges of 0.117 to 30.0 mg/L for rifampicin, 0.0977 to 26.0 mg/L for isoniazid, and 0.200 to 80.0 mg/L for pyrazinamide.
DOI: 10.25375/uct.22930607
title: Optimal dosing of 1st line antituberculosis and antiretroviral drugs in children.

description: Datic - Optimal dosing of 1st line antituberculosis and antiretroviral drugs in children (a pharmacokinetic study) This trial is registered on clinicaltrials.gov: NCT01637558. PI: Prof. Helen McIlleron <br> This pharmacokinetic study enrolled children living with and without HIV up to 12 years and weighing 1.5–30 kg receiving standard first-line antituberculosis treatment between November 2012 to June 2017, in Blantyre, Malawi, and Cape Town, South Africa. Children with acute severe illness were excluded from participation. Intensive pharmacokinetic sampling was performed at least 2 weeks after starting treatment during the initial 2-month intensive phase. Before and after pharmacokinetic evaluation, the standard of care treatment was delivered using interim dosing guidelines for FDCs available in the public health sector at the time, with the goal to come as close as possible to the WHO 2010 guidelines. At the time of the study, an FDC product providing drug ratios suited to the revised 2010 WHO recommendations was not available. Therefore, on the day of pharmacokinetic evaluation, single drug formulations were used in doses according to WHO 2010 guidelines. <br> Intensively sampled pharmacokinetic data of rifampicin, isoniazid, and pyrazinamide in pediatric patients in NONMEM format is available. The assay methods were validated over the concentration ranges of 0.117 to 30.0 mg/L for rifampicin, 0.0977 to 26.0 mg/L for isoniazid, and 0.200 to 80.0 mg/L for pyrazinamide.
DOI: 10.25375/uct.22930607.v2
title: Optimal dosing of 1st line antituberculosis and antiretroviral drugs in children.

description: Datic - Optimal dosing of 1st line antituberculosis and antiretroviral drugs in children (a pharmacokinetic study) This trial is registered on clinicaltrials.gov: NCT01637558. PI: Prof. Helen McIlleron <br> This pharmacokinetic study enrolled children living with and without HIV up to 12 years and weighing 1.5–30 kg receiving standard first-line antituberculosis treatment between November 2012 to June 2017, in Blantyre, Malawi, and Cape Town, South Africa. Children with acute severe illness were excluded from participation. Intensive pharmacokinetic sampling was performed at least 2 weeks after starting treatment during the initial 2-month intensive phase. Before and after pharmacokinetic evaluation, the standard of care treatment was delivered using interim dosing guidelines for FDCs available in the public health sector at the time, with the goal to come as close as possible to the WHO 2010 guidelines. At the time of the study, an FDC product providing drug ratios suited to the revised 2010 WHO recommendations was not available. Therefore, on the day of pharmacokinetic evaluation, single drug formulations were used in doses according to WHO 2010 guidelines. <br> Intensively sampled pharmacokinetic data of rifampicin, isoniazid, and pyrazinamide in pediatric patients in NONMEM format is available. The assay methods were validated over the concentration ranges of 0.117 to 30.0 mg/L for rifampicin, 0.0977 to 26.0 mg/L for isoniazid, and 0.200 to 80.0 mg/L for pyrazinamide.
DOI: 10.25345/c5p55ds9z
title: MassIVE MSV000092749 - Distinguishing viral from bacterial pneumonia_interest of the secretomics _ SARS_COV_2
title: Introduction: Pneumonia remains a source of morbi-mortality in the world. The distinction between viral and bacterial pneumonia is critical to ensure adequate management in a context of antibiotic resistance. The secretome is a set of proteins secreted by cells modulated quickly under certain conditions. It represents an opportunity to discover biomarkers. Aims: Compare secretomic profiles of patients hospitalized with COVID-19 viral pneumonia (VPP) with those developing bacterial hospital-acquired pneumonia (HAP). Methods: Plasma samples and clinical data from HAP (n=104), VPP (n=30) or healthy donor (HD, n=20) were collected at Nantes Hospital (France). Samples were enriched for the low abundant proteins and analyzed using non target mass spectrometry. Proteins deregulated (DEP) specifically in VPP versus HAP or SIRS were selected. Combinations of 2 to 4 DEPs were established, then sensitivity, specificity, accuracy, and confidence interval values were calculated using R software. Results: The secretome profiles of VPP did not differ from those of ?. Forty-one DEP were found specifically in VPP compared to ?. Five combinations of 3 proteins with a receiver operating characteristic curve presenting area under the curve of 95.0% were identified. Conclusion: This study identifies combinations of candidate biomarkers in VPP compared to BPP that may help distinguish molecular alterations and define treatment strategies.
DOI: 10.5517/ccdc.csd.cc23yvdb
title: CCDC 1965102: Experimental Crystal Structure Determination

description: Related Article: Michael R. Hall, Rachel R. Steen, Marcus Korb, Alexandre N. Sobolev, Stephen A. Moggach, Jason M. Lynam, Paul J. Low|2020|Chem.-Eur.J.|26|7226|doi:10.1002/chem.201905399
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.cc23yvfc
title: CCDC 1965103: Experimental Crystal Structure Determination

description: Related Article: Michael R. Hall, Rachel R. Steen, Marcus Korb, Alexandre N. Sobolev, Stephen A. Moggach, Jason M. Lynam, Paul J. Low|2020|Chem.-Eur.J.|26|7226|doi:10.1002/chem.201905399
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: 10.25345/c5jd4q057
title: MassIVE MSV000092750 - 20230825_BileAcidPanel_Odenwald_Liverdiseasestudy
title: Samples were extracted and analyzed by LC-MS operating in negative mode. See "BileAcidPanel_Methods" file for full assay protocols. Identification of endogenous compounds was confirmed by comparison to authentic standards. Normalized peak areas were calculated by dividing raw peak areas of targeted analytes by averaged raw peak areas of spiked internal standards. Concentrations were determined by plotting against a 10-point calibration curve generated alongside samples from serial dilutions of a known concentration of bile acids.
DOI: 10.5281/zenodo.8283722
title: Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_01_solvated

description: Gaussian 16 (C01) calculation
DOI: 10.5281/zenodo.8283721
title: Endo_TS1_G16_PCM_chloroform_def2tzvpp_v_01_solvated

description: Gaussian 16 (C01) calculation
DOI: 10.7936/6rxs-103641
title: Amino Acid Adsorption to Montmorillonite: Selectivity and Binding Mechanisms

description: Concentrating simple organic molecules, such as amino acids, in the adsorbed phase could have been an early step in prebiotic evolution towards more complex bio-macromolecules on the early Earth. Smectite clay minerals represent potential selective sorbents for prebiotic molecules because of their negative structural charge and high surface area. This study explored the selective uptake and adsorption mechanisms of amino acids to montmorillonite, a well-characterized smectite. The effects of dissolved salt composition (NaCl vs MgCl₂) and pH (5 vs 7) on the uptake of amino acids to montmorillonite were investigated using adsorption isotherms. Amino acid binding to the clay mineral was determined through analysis of the final fluid composition using high-performance liquid chromatography (HPLC). The adsorption mechanisms of basic amino acids (L-arginine and L-lysine) were characterized using attenuated total reflectance-Fourier transform infrared (ATR-FTIR) spectroscopy and powder X-ray diffraction (XRD).
DOI: 10.5281/zenodo.6538976
title: dfhahn/protein-ligand-benchmark-analysis: Release 0.2.0

description: New targets and updated results.
DOI: 10.15468/dl.4cs57e
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (Hypsirhynchus ater (Gosse, 1851))",
 "OccurrenceStatus is Present",
 "Year is greater than or equal to 2000",
 "BasisOfRecord is one of (Human Observation, Observation, Machine Observation)",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 {
 "or" : [
 "CoordinateUncertaintyInMeters is less than 100",
 "CoordinateUncertaintyInMeters is null"
 ]
 }
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0084243-240626123714530/datasets/export for details.
DOI: 10.15468/dl.puj7ac
title: Occurrence Download

description: A dataset containing 4647 species occurrences available in GBIF matching the query:
{
 "and" : [
 {
 "and" : [
 "HasGeospatialIssue is false",
 "HasCoordinate is true",
 "OccurrenceStatus is Present",
 {
 "not" : {
 "BasisOfRecord" : [
 "is one of (Fossil, Living Specimen)"
 ]
 }
 }
 ]
 },
 "SpeciesKey is Ancylis myrtillana (Treitschke, 1830)",
 "Year is greater than or equal to 2004",
 "Year is less than or equal to 2023"
 ]
}

 The dataset includes 4647 records from 59 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0084244-240626123714530/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.