cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.18622992
title: DELTA50 NMR Benchmark Dataset: DFT Shielding Calculations for 50 Organic Molecules in 12 Solvents and Gas Phase

description: Benchmark dataset of 650 density functional theory (DFT) NMR shielding calculations for 50 small organic molecules (the DELTA50 set) across 12 solvents and gas phase (13 conditions total). Calculations were performed at the B3LYP/6-311+G(2d,p) level of theory with COSMO implicit solvation using NWChem 7.2.2. The dataset includes raw NWChem input/output files, extracted isotropic shielding tensors, empirical linear scaling factors for converting computed shieldings to chemical shifts, and complete molecule metadata. An additional 10 calculations using the WP04 functional for chloroform and DMSO are included for compounds 1-10. All scaling factors were derived by ordinary least squares regression with 3-sigma outlier removal, yielding separate correction parameters for 1H and 13C nuclei in each condition.
Geometry optimizations were performed at the B3LYP/6-31G(d) level in vacuo using coordinates from Grimblat et al. (Molecules 2023, 28(6), 2449). NMR shielding calculations used B3LYP/6-311+G(2d,p) with the COSMO solvation model and the 'direct' keyword for CPHF stability. Chemical shifts were obtained via empirical linear scaling factors (OLS regression of computed shieldings against experimental shifts), which implicitly absorb the TMS reference into the regression parameters.
Dataset includes calculations for 50 organic molecules from the DELTA50 benchmark set. Representative compounds: Nitromethane (SMILES: [H]C([H])([H])[N+](=O)[O-], InChIKey: LYGJENNIWJXYER-UHFFFAOYSA-N), Nitroethane (SMILES: [H]C([H])([H])C([H])([H])[N+](=O)[O-], InChIKey: MCSAJNNLRCFZED-UHFFFAOYSA-N), Acetaldehyde (SMILES: [H]C(=O)C([H])([H])[H], InChIKey: IKHGUXGNUITLKF-UHFFFAOYSA-N), Oxirane (SMILES: [H]C1([H])OC1([H])[H], InChIKey: IAYPIBMASNFSPL-UHFFFAOYSA-N). Solvents: chloroform, dmso, methanol, water, acetone, benzene, pyridine, thf, toluene, dichloromethane, acetonitrile, dmf, vacuum. Functionals: B3LYP, WP04. Basis set: 6-311+G(2d,p). Solvation: COSMO. Nuclei: 1H, 13C. Reference: TMS (implicit via linear scaling factors).
description: Funded by Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germany's Excellence Strategy - EXC 2051 – Project-ID 390713860
DOI: 10.5281/zenodo.18622993
title: DELTA50 NMR Benchmark Dataset: DFT Shielding Calculations for 50 Organic Molecules in 12 Solvents and Gas Phase

description: Benchmark dataset of 650 density functional theory (DFT) NMR shielding calculations for 50 small organic molecules (the DELTA50 set) across 12 solvents and gas phase (13 conditions total). Calculations were performed at the B3LYP/6-311+G(2d,p) level of theory with COSMO implicit solvation using NWChem 7.2.2. The dataset includes raw NWChem input/output files, extracted isotropic shielding tensors, empirical linear scaling factors for converting computed shieldings to chemical shifts, and complete molecule metadata. An additional 10 calculations using the WP04 functional for chloroform and DMSO are included for compounds 1-10. All scaling factors were derived by ordinary least squares regression with 3-sigma outlier removal, yielding separate correction parameters for 1H and 13C nuclei in each condition.
Geometry optimizations were performed at the B3LYP/6-31G(d) level in vacuo using coordinates from Grimblat et al. (Molecules 2023, 28(6), 2449). NMR shielding calculations used B3LYP/6-311+G(2d,p) with the COSMO solvation model and the 'direct' keyword for CPHF stability. Chemical shifts were obtained via empirical linear scaling factors (OLS regression of computed shieldings against experimental shifts), which implicitly absorb the TMS reference into the regression parameters.
Dataset includes calculations for 50 organic molecules from the DELTA50 benchmark set. Representative compounds: Nitromethane (SMILES: [H]C([H])([H])[N+](=O)[O-], InChIKey: LYGJENNIWJXYER-UHFFFAOYSA-N), Nitroethane (SMILES: [H]C([H])([H])C([H])([H])[N+](=O)[O-], InChIKey: MCSAJNNLRCFZED-UHFFFAOYSA-N), Acetaldehyde (SMILES: [H]C(=O)C([H])([H])[H], InChIKey: IKHGUXGNUITLKF-UHFFFAOYSA-N), Oxirane (SMILES: [H]C1([H])OC1([H])[H], InChIKey: IAYPIBMASNFSPL-UHFFFAOYSA-N). Solvents: chloroform, dmso, methanol, water, acetone, benzene, pyridine, thf, toluene, dichloromethane, acetonitrile, dmf, vacuum. Functionals: B3LYP, WP04. Basis set: 6-311+G(2d,p). Solvation: COSMO. Nuclei: 1H, 13C. Reference: TMS (implicit via linear scaling factors).
description: Funded by Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germany's Excellence Strategy - EXC 2051 – Project-ID 390713860
DOI: 10.7910/dvn/zvjwb8
title: Replication Data for: 'The Future in Mind: Aspirations and Long-term Outcomes in Rural Ethiopia'

description: The data and programs replicate tables and figures from "The Future in Mind: Aspirations and Long-term Outcomes in Rural Ethiopia," by Bernard, Dercon, Orkin, Schinaia, and Seyoum Taffesse. Please see the README file for additional details.
DOI: 10.15468/dl.4rvm8p
title: Occurrence Download

description: A dataset containing 840 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (Acacia greggii)",
 "HasCoordinate is true",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 840 records from 76 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0011492-251009101135966/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.5xbhtj
title: Occurrence Download

description: A dataset containing 17 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Ceramium cingulatum",
 "Country is Spain",
 "HasCoordinate is true"
 ]
}

 The dataset includes 17 records from 2 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0011491-251009101135966/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.hknkx4
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (Tinamiformes)",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "Year is greater than or equal to 1980",
 "OccurrenceStatus is Present",
 {
 "not" : {
 "BasisOfRecord" : [
 "is one of (Fossil, Living Specimen)"
 ]
 }
 },
 "Geometry POLYGON((-120 -60,-90 -60,-90 -30,-120 -30,-120 -60))"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0001229-251009101135966/datasets/export for details.
DOI: 10.15468/dl.be9ty4
title: Occurrence Download

description: A dataset containing 44123 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (Psidium guajava)",
 "HasCoordinate is true",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 44123 records from 702 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0001226-251009101135966/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dd.ty6kkg
title: Distribution records of Diaphus meadi

description: These records of Diaphus meadi were downloaded from GBIF on 2019-09-11.
DOI: 10.15468/dd.ge6ppb
title: Distribution records of Diaphus mollis

description: These records of Diaphus mollis were downloaded from GBIF on 2019-09-11.
DOI: 10.15468/dl.5dfdiz
title: Occurrence Download

description: A dataset containing 83812 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Peromyscus leucopus (Rafinesque, 1818)"
 ]
}

 The dataset includes 83812 records from 150 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0026303-180131172636756/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.4nsbdv
title: Occurrence Download

description: A dataset containing 8 species occurrences available in GBIF matching the query:
{
 "DatasetKey" : [
 "is (Table 1) Proportion of Toxoplasma gondii seropositive arctic foxes (Alopex lagopus) by age group and geographic area"
 ]
}

 The dataset includes 8 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0002094-160526112335914/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.gsj4dm
title: Occurrence Download

description: A dataset containing 658639997 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is Human Observation",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "Year 2019-2023"
 ]
}

 The dataset includes 658639997 records from 8198 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0006980-230530130749713/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.60712/si-id324211.1
title: StrainInfo SI-ID 324211.1

description: StrainInfo dataset 324211 about a strain of Aspergillus nidulans. StrainInfo is a service developed to provide a resolution of microbial strain identifiers by storing culture collection numbers, their relations, and culture-associated data. StrainInfo is part of NFDI4Microbiota consortium.
DOI: 10.60712/si-id324212.1
title: StrainInfo SI-ID 324212.1

description: StrainInfo dataset 324212 about a strain of Aspergillus nidulans. StrainInfo is a service developed to provide a resolution of microbial strain identifiers by storing culture collection numbers, their relations, and culture-associated data. StrainInfo is part of NFDI4Microbiota consortium.
DOI: 10.60712/si-id324296.1
title: StrainInfo SI-ID 324296.1

description: StrainInfo dataset 324296 about a strain of Neurospora crassa. StrainInfo is a service developed to provide a resolution of microbial strain identifiers by storing culture collection numbers, their relations, and culture-associated data. StrainInfo is part of NFDI4Microbiota consortium.
DOI: 10.15468/dl.aqn8hv
title: Occurrence Download

description: A dataset containing 1390 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Euphonia concinna P.L.Sclater, 1855"
 ]
}

 The dataset includes 1390 records from 33 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0030046-190415153152247/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.60712/si-id324297.1
title: StrainInfo SI-ID 324297.1

description: StrainInfo dataset 324297 about a strain of Neurospora crassa. StrainInfo is a service developed to provide a resolution of microbial strain identifiers by storing culture collection numbers, their relations, and culture-associated data. StrainInfo is part of NFDI4Microbiota consortium.
DOI: 10.15468/dl.7huwqb
title: Occurrence Download

description: A dataset containing 4183 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Coccyzus longirostris (Hermann, 1783)"
 ]
}

 The dataset includes 4183 records from 9 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0028653-190415153152247/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.60712/si-id324298.1
title: StrainInfo SI-ID 324298.1

description: StrainInfo dataset 324298 about a strain of Neurospora crassa. StrainInfo is a service developed to provide a resolution of microbial strain identifiers by storing culture collection numbers, their relations, and culture-associated data. StrainInfo is part of NFDI4Microbiota consortium.
DOI: 10.15468/emhlie
title: Estado actual de la ictiofauna dulceacuícola de la provincia del complejo Tamesí-Pánuco

description: La Provincia ictiogeográfica denominada Complejo Tamesí-Pánuco incluye las cuencas hidrológicas de importancia para la conservación 16, 19, 22 y 23 de la convocatoria) Los registros en las colecciones de referencia señalan para esta región un total de 873 registros anteriores a 1990 (90% anteriores a 1980), 733 procedentes de La Colección Nacional de Peces Dulceacuícolas Mexicanos (ENCB-IPN-P) y 140 de las colecciones University of Michigan Museum of Zoology (UMMZ), American Museum of Natural History (AMNH), California Academy of Sciences (CAS) mismos que dan cuenta de la diversidad íctica histórica de la provincia en cuestión. En contraste los registros posteriores a 1990 sólo comprenden poco más de 455 todos ellos procedentes de recolectas efectuadas en la región hidrológica prioritaria R 75 Confluencia de las Huastecas, como parte del proyecto CONABIO S115. Estos últimos dan cuenta de la diversidad íctica actual de la mayor parte de las cuencas hidrológicas del río Moctezuma y Tamuín. Como consecuencia del indudable deterioro ambiental que han sufrido estas regiones hidrológicas en las últimas décadas, se hace necesario conocer las condiciones actuales de la diversidad íctica en ellas. Es por ello que el presente proyecto pretende construir una base de datos que de cuenta de los registros históricos (anteriores a 1990) y actuales (después de 1990) de la ictiofauna de esta región. La base de datos contendrá un total de 1808 registros de aproximadamente 263313 ejemplares. Reino: 1 Filo: 1 Clase: 1 Orden: 12 Familia: 22 Género: 46 Especie: 95
DOI: 10.60712/si-id324357.1
title: StrainInfo SI-ID 324357.1

description: StrainInfo dataset 324357 about a strain of Neurospora crassa. StrainInfo is a service developed to provide a resolution of microbial strain identifiers by storing culture collection numbers, their relations, and culture-associated data. StrainInfo is part of NFDI4Microbiota consortium.
DOI: 10.60712/si-id324358.1
title: StrainInfo SI-ID 324358.1

description: StrainInfo dataset 324358 about a strain of Neurospora crassa. StrainInfo is a service developed to provide a resolution of microbial strain identifiers by storing culture collection numbers, their relations, and culture-associated data. StrainInfo is part of NFDI4Microbiota consortium.
DOI: 10.60712/si-id324359.1
title: StrainInfo SI-ID 324359.1

description: StrainInfo dataset 324359 about a strain of Neurospora crassa. StrainInfo is a service developed to provide a resolution of microbial strain identifiers by storing culture collection numbers, their relations, and culture-associated data. StrainInfo is part of NFDI4Microbiota consortium.
DOI: 10.15468/dl.nuvxyz
title: Occurrence Download

description: A dataset containing 1723 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Corvus leucognaphalus Daudin, 1800"
 ]
}

 The dataset includes 1723 records from 20 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0029991-190415153152247/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.60712/si-id324213.1
title: StrainInfo SI-ID 324213.1

description: StrainInfo dataset 324213 about a strain of Aspergillus nidulans. StrainInfo is a service developed to provide a resolution of microbial strain identifiers by storing culture collection numbers, their relations, and culture-associated data. StrainInfo is part of NFDI4Microbiota consortium.
DOI: 10.15468/dl.rbw5h4
title: Occurrence Download

description: A dataset containing 261 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Thyroscyphus marginatus (Allman, 1877)",
 "HasCoordinate is true"
 ]
}

 The dataset includes 261 records from 25 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0085334-240506114902167/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.60712/si-id324214.1
title: StrainInfo SI-ID 324214.1

description: StrainInfo dataset 324214 about a strain of Aspergillus nidulans. StrainInfo is a service developed to provide a resolution of microbial strain identifiers by storing culture collection numbers, their relations, and culture-associated data. StrainInfo is part of NFDI4Microbiota consortium.
DOI: 10.60712/si-id324215.1
title: StrainInfo SI-ID 324215.1

description: StrainInfo dataset 324215 about a strain of Aspergillus nidulans. StrainInfo is a service developed to provide a resolution of microbial strain identifiers by storing culture collection numbers, their relations, and culture-associated data. StrainInfo is part of NFDI4Microbiota consortium.
DOI: 10.34691/uchile/a3zmzr/ad6fli
title: Sombrero (Frente)

description: :unav
DOI: 10.60712/si-id324299.1
title: StrainInfo SI-ID 324299.1

description: StrainInfo dataset 324299 about a strain of Neurospora crassa. StrainInfo is a service developed to provide a resolution of microbial strain identifiers by storing culture collection numbers, their relations, and culture-associated data. StrainInfo is part of NFDI4Microbiota consortium.
DOI: 10.60712/si-id324300.1
title: StrainInfo SI-ID 324300.1

description: StrainInfo dataset 324300 about a strain of Neurospora crassa. StrainInfo is a service developed to provide a resolution of microbial strain identifiers by storing culture collection numbers, their relations, and culture-associated data. StrainInfo is part of NFDI4Microbiota consortium.
DOI: 10.60712/si-id324301.1
title: StrainInfo SI-ID 324301.1

description: StrainInfo dataset 324301 about a strain of Neurospora crassa. StrainInfo is a service developed to provide a resolution of microbial strain identifiers by storing culture collection numbers, their relations, and culture-associated data. StrainInfo is part of NFDI4Microbiota consortium.
DOI: 10.60712/si-id324302.1
title: StrainInfo SI-ID 324302.1

description: StrainInfo dataset 324302 about a strain of Neurospora crassa. StrainInfo is a service developed to provide a resolution of microbial strain identifiers by storing culture collection numbers, their relations, and culture-associated data. StrainInfo is part of NFDI4Microbiota consortium.
DOI: 10.60712/si-id324360.1
title: StrainInfo SI-ID 324360.1

description: StrainInfo dataset 324360 about a strain of Neurospora crassa. StrainInfo is a service developed to provide a resolution of microbial strain identifiers by storing culture collection numbers, their relations, and culture-associated data. StrainInfo is part of NFDI4Microbiota consortium.
DOI: 10.15468/dl.8lq96j
title: Occurrence Download

description: A dataset containing 32918 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Pachyramphus polychopterus (Vieillot, 1818)"
 ]
}

 The dataset includes 32918 records from 118 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0000092-190621201848488/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.60712/si-id324361.1
title: StrainInfo SI-ID 324361.1

description: StrainInfo dataset 324361 about a strain of Aspergillus nidulans. StrainInfo is a service developed to provide a resolution of microbial strain identifiers by storing culture collection numbers, their relations, and culture-associated data. StrainInfo is part of NFDI4Microbiota consortium.
DOI: 10.60712/si-id324362.1
title: StrainInfo SI-ID 324362.1

description: StrainInfo dataset 324362 about a strain of Aspergillus nidulans. StrainInfo is a service developed to provide a resolution of microbial strain identifiers by storing culture collection numbers, their relations, and culture-associated data. StrainInfo is part of NFDI4Microbiota consortium.
DOI: 10.60712/si-id324216.1
title: StrainInfo SI-ID 324216.1

description: StrainInfo dataset 324216 about a strain of Aspergillus nidulans. StrainInfo is a service developed to provide a resolution of microbial strain identifiers by storing culture collection numbers, their relations, and culture-associated data. StrainInfo is part of NFDI4Microbiota consortium.
DOI: 10.60712/si-id324217.1
title: StrainInfo SI-ID 324217.1

description: StrainInfo dataset 324217 about a strain of Aspergillus nidulans. StrainInfo is a service developed to provide a resolution of microbial strain identifiers by storing culture collection numbers, their relations, and culture-associated data. StrainInfo is part of NFDI4Microbiota consortium.
DOI: 10.60712/si-id324218.1
title: StrainInfo SI-ID 324218.1

description: StrainInfo dataset 324218 about a strain of Aspergillus nidulans. StrainInfo is a service developed to provide a resolution of microbial strain identifiers by storing culture collection numbers, their relations, and culture-associated data. StrainInfo is part of NFDI4Microbiota consortium.
DOI: 10.60712/si-id324219.1
title: StrainInfo SI-ID 324219.1

description: StrainInfo dataset 324219 about a strain of Aspergillus nidulans. StrainInfo is a service developed to provide a resolution of microbial strain identifiers by storing culture collection numbers, their relations, and culture-associated data. StrainInfo is part of NFDI4Microbiota consortium.
DOI: 10.60712/si-id324303.1
title: StrainInfo SI-ID 324303.1

description: StrainInfo dataset 324303 about a strain of Neurospora crassa. StrainInfo is a service developed to provide a resolution of microbial strain identifiers by storing culture collection numbers, their relations, and culture-associated data. StrainInfo is part of NFDI4Microbiota consortium.
DOI: 10.60712/si-id324304.1
title: StrainInfo SI-ID 324304.1

description: StrainInfo dataset 324304 about a strain of Neurospora crassa. StrainInfo is a service developed to provide a resolution of microbial strain identifiers by storing culture collection numbers, their relations, and culture-associated data. StrainInfo is part of NFDI4Microbiota consortium.
DOI: 10.15468/dl.4ky8gs
title: Occurrence Download

description: A dataset containing 983113 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Apus apus (Linnaeus, 1758)"
 ]
}

 The dataset includes 983113 records from 849 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0021130-190621201848488/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.60712/si-id324305.1
title: StrainInfo SI-ID 324305.1

description: StrainInfo dataset 324305 about a strain of Neurospora crassa. StrainInfo is a service developed to provide a resolution of microbial strain identifiers by storing culture collection numbers, their relations, and culture-associated data. StrainInfo is part of NFDI4Microbiota consortium.
DOI: 10.60712/si-id324306.1
title: StrainInfo SI-ID 324306.1

description: StrainInfo dataset 324306 about a strain of Neurospora crassa. StrainInfo is a service developed to provide a resolution of microbial strain identifiers by storing culture collection numbers, their relations, and culture-associated data. StrainInfo is part of NFDI4Microbiota consortium.
DOI: 10.60712/si-id324363.1
title: StrainInfo SI-ID 324363.1

description: StrainInfo dataset 324363 about a strain of Aspergillus nidulans. StrainInfo is a service developed to provide a resolution of microbial strain identifiers by storing culture collection numbers, their relations, and culture-associated data. StrainInfo is part of NFDI4Microbiota consortium.
DOI: 10.60712/si-id324364.1
title: StrainInfo SI-ID 324364.1

description: StrainInfo dataset 324364 about a strain of Aspergillus nidulans. StrainInfo is a service developed to provide a resolution of microbial strain identifiers by storing culture collection numbers, their relations, and culture-associated data. StrainInfo is part of NFDI4Microbiota consortium.