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PREFIX dcterms: <http://purl.org/dc/terms/>
PREFIX dcat: <http://www.w3.org/ns/dcat#>
PREFIX dcmitype: <http://purl.org/dc/dcmitype/>
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PREFIX : <https://catalogue.ceh.ac.uk/id/>
:ce86e353-5068-48a6-99bc-4898201d6e6b
dcterms:title "Sorption simulation data of veterinary antibiotic interactions with kaolinite surfaces" ;
dcterms:identifier "https://catalogue.ceh.ac.uk/id/ce86e353-5068-48a6-99bc-4898201d6e6b","https://doi.org/10.5285/ce86e353-5068-48a6-99bc-4898201d6e6b" ;
dcterms:bibliographicCitation "Wang, Y., Carter, L., Smith, J., Chappell, H.F. (2024). Sorption simulation data of veterinary antibiotic interactions with kaolinite surfaces. NERC EDS Environmental Information Data Centre. https://doi.org/10.5285/ce86e353-5068-48a6-99bc-4898201d6e6b" ;
dcterms:description "These data comprise input and output files from first principles molecular dynamics calculations on the soil mineral kaolinite, detailing its interactions with four different veterinary antibiotics, namely enrofloxacin, florfenicol, ciprofloxacin and florfenicol amine. The dataset includes the final, complete molecular dynamics trajectories of the sorption process of each antibiotic on the mineral surfaces (Al-terminated or Si-terminated). The data were collected as part of the NERC Exploring the Frontiers grant (Grant No. NE/X009572/1), ‘Antibiotic chemistry in agricultural soils: modelling mineral-antibiotic interactions from first principles’. The work fits within the broad field of ‘emerging contaminants’ in the environment, and understanding drivers of antimicrobial resistance (AMR)." ;
dcterms:provenance [
a dcterms:ProvenanceStatement ;
rdfs:label "The data were collected on the high-performance computers at Leeds University (ARC4) and the national facility ARCHER2. The data were collected throughout 2023. The data were collected as part of a NERC Exploring the Frontiers Grant Awarded in November 2022."
] ;
dcat:contactPoint
<https://orcid.org/0000-0003-2043-0422> ;
dcterms:publisher
<https://ror.org/04xw4m193> ;
dcterms:subject
<http://onto.nerc.ac.uk/CEHMD/topic/5>,
"emerging contaminants",
"sorption chemistry",
"kaolinite",
<http://www.eionet.europa.eu/gemet/concept/8951>,
"veterinary antibiotics" ;
prov:wasGeneratedBy
<https://gtr.ukri.org/projects?ref=NE/X009572/1> ;
a dcat:Dataset;
dcterms:type dcmitype:Dataset ;
dcterms:available "2024-06-19"^^xsd:date ;
dcat:landingPage <https://catalogue.ceh.ac.uk/id/ce86e353-5068-48a6-99bc-4898201d6e6b>, <https://doi.org/10.5285/ce86e353-5068-48a6-99bc-4898201d6e6b> ;
dcterms:license <https://spdx.org/licenses/OGL-UK-3.0.ttl>
;
dcterms:accessRights <http://vocab.nerc.ac.uk/collection/N07/current/UNRS/> ;
dcterms:theme
<http://onto.nerc.ac.uk/CEHMD/topic/5> ;
dcterms:creator
:ce86e353-5068-48a6-99bc-4898201d6e6b_a0,
<https://orcid.org/0000-0002-1146-7920>,
<https://orcid.org/0000-0002-7465-6067>,
<https://orcid.org/0000-0003-2043-0422> ;
dcterms:language <http://id.loc.gov/vocabulary/iso639-1/en> .
<https://orcid.org/0000-0003-2043-0422> a foaf:Person ;
foaf:name "Chappell, H.F." ;
foaf:familyName "Chappell" ;
foaf:givenName "H.F." ;
vcard:hasEmail "H.F.Chappell@leeds.ac.uk" ;
foaf:member <https://ror.org/024mrxd33> ;
.
<https://ror.org/04xw4m193> a foaf:Organization ;
foaf:name "NERC EDS Environmental Information Data Centre" ;
vcard:hasEmail "info@eidc.ac.uk" ;
foaf:member <https://ror.org/04xw4m193> ;
.
:ce86e353-5068-48a6-99bc-4898201d6e6b_a0 a foaf:Person ;
foaf:name "Wang, Y." ;
foaf:familyName "Wang" ;
foaf:givenName "Y." ;
vcard:hasEmail "wangyunqing46@163.com" ;
foaf:member <https://ror.org/024mrxd33> ;
.
<https://orcid.org/0000-0002-1146-7920> a foaf:Person ;
foaf:name "Carter, L." ;
foaf:familyName "Carter" ;
foaf:givenName "L." ;
vcard:hasEmail "L.J.Carter@leeds.ac.uk" ;
foaf:member <https://ror.org/024mrxd33> ;
.
<https://orcid.org/0000-0002-7465-6067> a foaf:Person ;
foaf:name "Smith, J." ;
foaf:familyName "Smith" ;
foaf:givenName "J." ;
vcard:hasEmail "J.Smith252@leeds.ac.uk" ;
foaf:member <https://ror.org/024mrxd33> ;
.
<https://orcid.org/0000-0003-2043-0422> a foaf:Person ;
foaf:name "Chappell, H.F." ;
foaf:familyName "Chappell" ;
foaf:givenName "H.F." ;
vcard:hasEmail "H.F.Chappell@leeds.ac.uk" ;
foaf:member <https://ror.org/024mrxd33> ;
.
<http://onto.nerc.ac.uk/CEHMD/topic/5> a skos:Concept;
skos:prefLabel "Environmental risk"; rdfs:label "Environmental risk"
. <http://www.eionet.europa.eu/gemet/concept/8951> a skos:Concept;
skos:prefLabel "veterinary medicine"; rdfs:label "veterinary medicine"
.
<https://ror.org/024mrxd33> a foaf:Organization ;
foaf:name "University of Leeds" .
<https://gtr.ukri.org/projects?ref=NE/X009572/1> a prov:Activity ; rdfs:label "Antibiotic chemistry in agricultural soils: modelling mineral-antibiotic interactions from first principles." .