BGS Hosted Metadata
Sorption simulation data of veterinary antibiotic interactions with kaolinite surfaces
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). Full details about this nonGeographicDataset can be found at https://doi.org/10.5285/ce86e353-5068-48a6-99bc-4898201d6e6b
Simple
- Date (Publication)
- 2024-06-19
- Citation identifier
- https://catalogue.ceh.ac.uk/id/ce86e353-5068-48a6-99bc-4898201d6e6b
- Citation identifier
- doi: / 10.5285/ce86e353-5068-48a6-99bc-4898201d6e6b
- Other citation details
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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 10.5285/ce86e353-5068-48a6-99bc-4898201d6e6b
- Point of contact
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Organisation name Individual name Electronic mail address Role University of Leeds Chappell, H.F. Point of contact University of Leeds Wang, Y.
Author University of Leeds Carter, L. Author University of Leeds Smith, J. Author University of Leeds Chappell, H.F. Author NERC EDS Environmental Information Data Centre Custodian NERC EDS Environmental Information Data Centre Publisher University of Leeds EMAIL NOT PROVIDED
Owner
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GEMET - INSPIRE themes, version 1.0
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Agricultural and Aquaculture Facilities
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GEMET - Concepts, version 4.1.3
- Keywords
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- Environmental risk
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emerging contaminants
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sorption chemistry
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kaolinite
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veterinary antibiotics
- Access constraints
- Other restrictions
- Other constraints
- no limitations
- Use constraints
- Other restrictions
- Use constraints
- Other restrictions
- Other constraints
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If you reuse this data, you should cite: 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
- Language
- English
- Character set
- UTF8
- Topic category
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- Farming
- Environment
- Distribution format
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Name Version castep
cell
param
cif
markdown
- Distributor contact
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Organisation name Individual name Electronic mail address Role NERC EDS Environmental Information Data Centre
Distributor
- OnLine resource
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Protocol Linkage Name https://catalogue.ceh.ac.uk/datastore/eidchub/ce86e353-5068-48a6-99bc-4898201d6e6b Download the data
- OnLine resource
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Protocol Linkage Name https://data-package.ceh.ac.uk/sd/ce86e353-5068-48a6-99bc-4898201d6e6b.zip Supporting information
- Hierarchy level
- Non geographic dataset
- Other
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nonGeographicDataset
Conformance result
- Title
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Commission Regulation (EU) No 1089/2010 of 23 November 2010 implementing Directive 2007/2/EC of the European Parliament and of the Council as regards interoperability of spatial data sets and services
- Date (Publication)
- 2010-12-08
- Statement
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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.
Metadata
- File identifier
- ce86e353-5068-48a6-99bc-4898201d6e6b XML
- Metadata language
- English
- Character set
- 8859 Part 1
- Hierarchy level
- Non geographic dataset
- Hierarchy level name
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nonGeographicDataset
- Date stamp
- 2025-11-21T09:30:40
- Metadata standard name
- UK GEMINI
- Metadata standard version
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2.3
- Metadata author
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Organisation name Individual name Electronic mail address Role NERC EDS Environmental Information Data Centre Point of contact
