cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.16966465
title: Machine Learning Prediction of ¹H NMR Chemical Shifts in Zinc Complexes

description: Title: Machine learning prediction of ¹H NMR chemical shifts in zinc complexes — Dataset

Description:This dataset contains all data and notebooks used in the study “Machine learning prediction of ¹H NMR chemical shifts in zinc complexes.” It includes:





Raw DFT calculations for 45 zinc complexes, including geometry optimizations and solvent-specific NMR shielding calculations.




Experimental ¹H NMR data, including raw spectra, processed spectra, and peak assignments for validation.




Compiled XYZ files used for ML descriptor extraction (SOAP) and clustering.



The notebooks reproduce the full machine learning workflow from raw data:





H_Clustering.ipynb — performs clustering of zinc complexes using the merged XYZ structures.




HNMR_lgbm.ipynb — extracts SOAP descriptors from hydrogen atoms, trains LightGBM models to predict ¹H NMR chemical shifts, and validates predictions against experimental data.



Dependencies / Required Python modules:python, numpy, pandas, scikit-learn, lightgbm, dscribe, ase, matplotlib
DOI: 10.15468/dl.95hjsj
title: Occurrence Download

description: A dataset containing 281079 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is Human Observation",
 "Country is Netherlands",
 "OccurrenceStatus is Present",
 "TaxonKey is Acrocephalus schoenobaenus",
 "Year 2004-2024"
 ]
}

 The dataset includes 281079 records from 12 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0008438-250920141307145/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.pas58h
title: Occurrence Download

description: A dataset containing 288 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Continent is Asia",
 "Country is India",
 "MediaType is Image",
 "TaxonKey is Aegle marmelos",
 "Year 1000-2025"
 ]
}

 The dataset includes 288 records from 12 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0008470-250920141307145/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.98945y
title: Occurrence Download

description: A dataset containing 5788 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Fraxinus chinensis",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present"
 ]
}

 The dataset includes 5788 records from 163 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0008471-250920141307145/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.bvcpbt
title: Occurrence Download

description: A dataset containing 75 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Solidago gigantea",
 "Country is Norway",
 "HasCoordinate is true"
 ]
}

 The dataset includes 75 records from 12 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0008468-250920141307145/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.w2pzs8
title: Occurrence Download

description: A dataset containing 91513 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is Specimen",
 "Country is Spain",
 "Geometry POLYGON((-7.20623 36.70684,-5.76629 35.74632,-4.02174 36.46225,-5.01863 37.78692,-7.20623 36.70684))",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is Plantae"
 ]
}

 The dataset includes 91513 records from 152 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0008449-250920141307145/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.5j67jh
title: Occurrence Download

description: A dataset containing 104572 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is Specimen",
 "Country is Spain",
 "Geometry POLYGON((-6.53202 36.69277,-6.27719 35.84904,-3.95233 36.15832,-4.46896 37.88241,-5.89139 37.56598,-6.53202 36.69277))",
 "HasGeospatialIssue is false",
 "TaxonKey is Plantae"
 ]
}

 The dataset includes 104572 records from 155 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0008447-250920141307145/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.v7y8fj
title: Occurrence Download

description: A dataset containing 72014 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is Specimen",
 "Country is Spain",
 "Geometry POLYGON((-6.59866 36.72424,-6.32061 36.10668,-5.59768 35.83665,-4.47436 36.47423,-4.71904 37.38992,-5.74227 37.47823,-6.59866 36.72424))",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is Plantae"
 ]
}

 The dataset includes 72014 records from 144 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0008448-250920141307145/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.dtbyse
title: Occurrence Download

description: A dataset containing 60394 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is Specimen",
 "Geometry POLYGON((-6.62859 36.84219,-6.61626 36.02908,-5.38371 35.93932,-4.63186 36.4367,-5.43302 37.84167,-6.62859 36.84219))",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is Plantae"
 ]
}

 The dataset includes 60394 records from 143 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0008451-250920141307145/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.f3nf7p
title: Occurrence Download

description: A dataset containing 20413 species occurrences available in GBIF matching the query:
{
 "DatasetKey" : [
 "is Whale-Watching cetacean occurrences by Futurismo Azores Adventures from 2008 to 2018 off São Miguel (Azores)"
 ]
}

 The dataset includes 20413 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0008475-250920141307145/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.7h42np
title: Occurrence Download

description: A dataset containing 130173 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is Australia",
 "HasCoordinate is true",
 "Year is 1964"
 ]
}

 The dataset includes 130173 records from 230 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0008408-250920141307145/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.8utuoo
title: Occurrence Download

description: A dataset containing 2 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is Nepal",
 "Year 2003-2019",
 "TaxonKey is Shorea robusta Gaertn."
 ]
}

 The dataset includes 2 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0006273-190918142434337/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.kag2jx
title: Occurrence Download

description: A dataset containing 11189 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (Colchicum alpinum DC., Colchicum arenarium Waldst. & Kit., Colchicum autumnale L., Colchicum balansae Planch., Colchicum bivonae Guss., Colchicum bulbocodium Ker Gawl., Colchicum bulbocodium subsp. versicolor (Ker Gawl.) K.Perss., Colchicum corsicum Baker, Colchicum cretense Greuter, Colchicum cupanii Guss.)",
 "BasisOfRecord is one of (Human Observation, Observation, Machine Observation)",
 "DatasetKey is one of (Pl@ntNet automatically identified occurrences, Pl@ntNet observations, iNaturalist Research-grade Observations, Observation.org, Nature data from around the World, naturgucker, Artportalen (Swedish Species Observation System), Norwegian Species Observation Service, Programme d'observation naturaliste participative avec l'application mobile INPN Espèces - Application INPN Espèces: Observations naturalistes, participatives et opportunistes, fondées sur des photographies, Species recordings from the Danish National portal Arter.dk, Lajitietokeskus/FinBIF - Notebook, general observations, Vascular plant records verified via iRecord, iRecord Surveys)",
 "Continent is Europe",
 "OccurrenceStatus is Present",
 "HasCoordinate is true",
 "CoordinateUncertaintyInMeters is less than or equal to 500",
 "HasGeospatialIssue is false",
 "Year is greater than or equal to 2000"
 ]
}

 The dataset includes 11189 records from 11 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0069115-231120084113126/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.ubajgx
title: Occurrence Download

description: A dataset containing 1526 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (Anaspis flava (Linnaeus, 1758))",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "BasisOfRecord is one of (Human Observation, Observation, Specimen)",
 "Year is greater than 1945"
 ]
}

 The dataset includes 1526 records from 44 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0277983-200613084148143/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.srrzvi
title: Occurrence Download

description: A dataset containing 3650 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is Human Observation",
 "Country is Central African Republic",
 {
 "or" : [
 "Issue is Coordinate rounded",
 "Issue is Geodetic datum assumed WGS84",
 "Issue is Coordinate reprojected",
 "Issue is Country derived from coordinates"
 ]
 },
 "TaxonKey is Aves"
 ]
}

 The dataset includes 3650 records from 2 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0006278-190918142434337/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.vcgxnx
title: Occurrence Download

description: A dataset containing 36161 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Triglochin maritima L.",
 "HasCoordinate is true",
 "Continent is Europe",
 "HasGeospatialIssue is false",
 "Year is greater than or equal to 2000",
 "CoordinateUncertaintyInMeters is less than 10000"
 ]
}

 The dataset includes 36161 records from 151 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0009066-240229165702484/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.ics5zm
title: Occurrence Download

description: A dataset containing 9169 species occurrences available in GBIF matching the query:
{
 "and" : [
 "HasCoordinate is true",
 "TaxonKey is Amazona auropalliata (Lesson, 1842)",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 9169 records from 23 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0006275-190918142434337/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.ta6rpz
title: Occurrence Download

description: A dataset containing 4548 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Asthenes dorbignyi (Reichenbach, 1853)"
 ]
}

 The dataset includes 4548 records from 36 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0278013-200613084148143/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.757xrx
title: Occurrence Download

description: A dataset containing 41693 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (Colutea insularis Browicz, Colutea ×media Willd., Comandra umbellata (L.) Nutt., Comandra umbellata subsp. elegans (Rochel ex Spreng.) Piehl, Comarum palustre L., Commelina communis L., Conioselinum tataricum Hoffm., Conium maculatum L., Conopodium arvense (Coss.) Calest., Conopodium majus (Gouan) Loret)",
 "BasisOfRecord is one of (Human Observation, Observation, Machine Observation)",
 "DatasetKey is one of (Pl@ntNet automatically identified occurrences, Pl@ntNet observations, iNaturalist Research-grade Observations, Observation.org, Nature data from around the World, naturgucker, Artportalen (Swedish Species Observation System), Norwegian Species Observation Service, Programme d'observation naturaliste participative avec l'application mobile INPN Espèces - Application INPN Espèces: Observations naturalistes, participatives et opportunistes, fondées sur des photographies, Species recordings from the Danish National portal Arter.dk, Lajitietokeskus/FinBIF - Notebook, general observations, Vascular plant records verified via iRecord, iRecord Surveys)",
 "Continent is Europe",
 "OccurrenceStatus is Present",
 "HasCoordinate is true",
 "CoordinateUncertaintyInMeters is less than or equal to 500",
 "HasGeospatialIssue is false",
 "Year is greater than or equal to 2000"
 ]
}

 The dataset includes 41693 records from 12 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0069123-231120084113126/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.6fka2x
title: Occurrence Download

description: A dataset listing the 2374 species recorded in GBIF matching the query:
{
 "TaxonKey" : [
 "is Nectriaceae"
 ]
}

 The dataset's 2374 records were derived from 380 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0278011-200613084148143/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.va0zhj
title: Occurrence Download

description: A dataset containing 218 species occurrences available in GBIF matching the query:
{
 "and" : [
 "DatasetKey is Distribución potencial de las especies de la familia Psittacidae en México",
 "TaxonKey is Aratinga nana (Vigors, 1830)"
 ]
}

 The dataset includes 218 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0006245-190918142434337/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.c3qjh4
title: Occurrence Download

description: A dataset containing 42 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Colaptes melanolaimus Malherbe, 1857"
 ]
}

 The dataset includes 42 records from 3 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0272777-200613084148143/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.vkvu82
title: Occurrence Download

description: A dataset containing 1610 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is Colombia",
 "TaxonKey is Aedes albopictus (Skuse, 1894)"
 ]
}

 The dataset includes 1610 records from 6 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0009077-240229165702484/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.y2gqdv
title: Occurrence Download

description: A dataset containing 533 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (Colchicum pusillum Sieber, Colchicum raddeanum (Regel) K.Perss., Colchicum soboliferum (C.A.Mey.) Stef., Colchicum speciosum Steven, Colchicum trigynum (Steven ex Adams) Stearn, Colchicum triphyllum Kunze, Colchicum umbrosum Steven, Colchicum variegatum L., Colchicum corsicum Baker, Coleanthus subtilis (Tratt.) Seidel ex Roem. & Schult.)",
 "BasisOfRecord is one of (Human Observation, Observation, Machine Observation)",
 "DatasetKey is one of (Pl@ntNet automatically identified occurrences, Pl@ntNet observations, iNaturalist Research-grade Observations, Observation.org, Nature data from around the World, naturgucker, Artportalen (Swedish Species Observation System), Norwegian Species Observation Service, Programme d'observation naturaliste participative avec l'application mobile INPN Espèces - Application INPN Espèces: Observations naturalistes, participatives et opportunistes, fondées sur des photographies, Species recordings from the Danish National portal Arter.dk, Lajitietokeskus/FinBIF - Notebook, general observations, Vascular plant records verified via iRecord, iRecord Surveys)",
 "Continent is Europe",
 "OccurrenceStatus is Present",
 "HasCoordinate is true",
 "CoordinateUncertaintyInMeters is less than or equal to 500",
 "HasGeospatialIssue is false",
 "Year is greater than or equal to 2000"
 ]
}

 The dataset includes 533 records from 6 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0069117-231120084113126/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.yqhn1n
title: Occurrence Download

description: A dataset containing 3194724 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is Human Observation",
 "Country is Brazil",
 {
 "or" : [
 "Issue is Coordinate rounded",
 "Issue is Geodetic datum assumed WGS84",
 "Issue is Coordinate reprojected",
 "Issue is Country derived from coordinates"
 ]
 },
 "TaxonKey is Aves"
 ]
}

 The dataset includes 3194724 records from 10 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0006260-190918142434337/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.b8rtwt
title: Occurrence Download

description: A dataset containing 20 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (Andrena Poecilandrena)",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "BasisOfRecord is one of (Human Observation, Observation, Specimen)",
 "Year is greater than 1945"
 ]
}

 The dataset includes 20 records from 3 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0277995-200613084148143/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.9qckyr
title: Occurrence Download

description: A dataset containing 18 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Antimima dolomitica (Dinter) H.E.K.Hartmann"
 ]
}

 The dataset includes 18 records from 9 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0009068-240229165702484/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.lhtmkr
title: Occurrence Download

description: A dataset containing 5569 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Astyanax mexicanus (De Filippi, 1853)"
 ]
}

 The dataset includes 5569 records from 59 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0006246-190918142434337/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.pjyt5z
title: Occurrence Download

description: A dataset containing 182 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Diplacus clivicola (Greenm.) G.L.Nesom"
 ]
}

 The dataset includes 182 records from 30 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0156753-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.aa26c9
title: Occurrence Download

description: A dataset containing 1 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Cyrtandra elbertii Bakh.fil."
 ]
}

 The dataset includes 1 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0016703-240314170635999/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.xj1ywa
title: Occurrence Download

description: A dataset containing 17371 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is Human Observation",
 "Country is Burkina Faso",
 {
 "or" : [
 "Issue is Coordinate rounded",
 "Issue is Geodetic datum assumed WGS84",
 "Issue is Coordinate reprojected",
 "Issue is Country derived from coordinates"
 ]
 },
 "TaxonKey is Aves"
 ]
}

 The dataset includes 17371 records from 3 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0006267-190918142434337/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.hfwca5
title: Occurrence Download

description: A dataset containing 7 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Epidendrum jimburense Hágsater & Dodson"
 ]
}

 The dataset includes 7 records from 3 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0156752-240321170329656/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.jjt5es
title: Occurrence Download

description: A dataset containing 44 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Arenaria funiculata Fior & P.O.Karis"
 ]
}

 The dataset includes 44 records from 13 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0013008-240229165702484/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.8rt5rx
title: Occurrence Download

description: A dataset listing the 626 species recorded in GBIF matching the query:
{
 "TaxonKey" : [
 "is Clavicipitaceae"
 ]
}

 The dataset's 626 records were derived from 296 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0278012-200613084148143/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.9ctlw6
title: Occurrence Download

description: A dataset containing 150433 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is Human Observation",
 "Country is Bulgaria",
 {
 "or" : [
 "Issue is Coordinate rounded",
 "Issue is Geodetic datum assumed WGS84",
 "Issue is Coordinate reprojected",
 "Issue is Country derived from coordinates"
 ]
 },
 "TaxonKey is Aves"
 ]
}

 The dataset includes 150433 records from 7 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0006268-190918142434337/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.