@prefix adms: <http://www.w3.org/ns/adms#> .
@prefix bfo: <http://purl.obolibrary.org/obo/BFO_> .
@prefix chebi: <http://purl.obolibrary.org/obo/CHEBI_> .
@prefix dcat: <http://www.w3.org/ns/dcat#> .
@prefix dcatap: <http://data.europa.eu/r5r/> .
@prefix dct: <http://purl.org/dc/terms/> .
@prefix foaf: <http://xmlns.com/foaf/0.1/> .
@prefix obi: <http://purl.obolibrary.org/obo/OBI_> .
@prefix prov: <http://www.w3.org/ns/prov#> .
@prefix schema1: <http://schema.org/> .
@prefix sio: <http://semanticscience.org/resource/SIO_> .
@prefix skos: <http://www.w3.org/2004/02/skos/core#> .
@prefix xsd: <http://www.w3.org/2001/XMLSchema#> .

<https://search.nfdi4chem.de/dataset/doi-10-18419-darus-3112> a dcat:Dataset ;
    dcatap:applicableLegislation <https://creativecommons.org/licenses/by/4.0> ;
    dct:conformsTo [ a dct:Standard ;
            dct:description "https://w3id.org/nfdi-de/dcat-ap-plus/chemistry/" ;
            dct:title "ChemDCAT-AP" ] ;
    dct:creator [ a foaf:Agent ;
            dct:type [ a skos:Concept ;
                    dct:description "A human being." ;
                    skos:prefLabel "person" ] ;
            foaf:name "Schmitz" ],
        [ a foaf:Agent ;
            dct:type [ a skos:Concept ;
                    dct:description "A human being." ;
                    skos:prefLabel "person" ] ;
            foaf:name "Range" ],
        [ a foaf:Agent ;
            dct:type [ a skos:Concept ;
                    dct:description "A human being." ;
                    skos:prefLabel "person" ] ;
            foaf:name "Benjamin" ],
        [ a foaf:Agent ;
            dct:type [ a skos:Concept ;
                    dct:description "A human being." ;
                    skos:prefLabel "person" ] ;
            foaf:name "Pleiss" ],
        [ a foaf:Agent ;
            dct:type [ a skos:Concept ;
                    dct:description "A human being." ;
                    skos:prefLabel "person" ] ;
            foaf:name "Matthias" ],
        [ a foaf:Agent ;
            dct:type [ a skos:Concept ;
                    dct:description "A human being." ;
                    skos:prefLabel "person" ] ;
            foaf:name "Gültig" ],
        [ a foaf:Agent ;
            dct:type [ a skos:Concept ;
                    dct:description "A human being." ;
                    skos:prefLabel "person" ] ;
            foaf:name "Jan Peter" ],
        [ a foaf:Agent ;
            dct:type [ a skos:Concept ;
                    dct:description "A human being." ;
                    skos:prefLabel "person" ] ;
            foaf:name "Jürgen" ] ;
    dct:description """In order to make thermophysical properties of complex liquid mixtures available to a comprehensive analysis, we developed a data management and analysis platform based on the standard data exchange format ThermoML. The practicability of integrating thermophysical data from experiment and simulation was demonstrated for two binary mixtures, methanol-water and glycerol-water, by systematically studying the dependence of densities and diffusion coefficients from water content over the whole composition range and temperatures between 278.15 and 318.15 K.  Experimental data was extracted manually from literature. The same parameter space was explored by comprehensive molecular dynamics simulations, whose results were directly transferred to the analysis platform. The benefit of data integration was illustrated by assessing the transferability of the force fields, which had been developed for pure compounds to different compositions and temperatures, and by analyzing the excess mixing properties as a measure of non-ideality of methanol-water and glycerol-water mixtures. The core of the data management and analysis platform is the newly developed Python library pyThermoML, which represents metadata, the parameters and the experimentally determined or simulated properties as Python data classes. 
<br></br>
The feasibility of a seamless data flow from data acquisition to a comprehensive data analysis was demonstrated. <a href="https://github.com/FAIRChemistry/pyThermoML">PyThermoML</a> enables interoperability and reusability of the datasets. The publication of ThermoML documents on the Dataverse installation of the University of Stuttgart (DaRUS) makes thermophysical data findable and accessible, and thus FAIR.
<br></br>
The usage of pyThermoML is demonstrated in the following <a href="https://github.com/FAIRChemistry/pyThermoML/blob/master/pyThermoML_example_workflow/templateThermoML.ipynb">example workflow</a> and can be utilized to read the given ThermoML file.""" ;
    dct:identifier "https://search.nfdi4chem.de/dataset/doi-10-18419-darus-3112" ;
    dct:issued "2023-05-08"^^xsd:date ;
    dct:language [ a dct:LinguisticSystem ;
            dct:description "http://id.loc.gov/vocabulary/iso639-1/en" ;
            dct:title "en" ] ;
    dct:modified "2023-05-08"^^xsd:date ;
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                    dct:description "http://purl.org/adms/publishertype/Academia-ScientificOrganisation" ;
                    skos:prefLabel "Academia/Scientific organisation" ] ;
            foaf:name "DaRUS" ] ;
    dct:subject <https://search.nfdi4chem.de/dataset/doi-10-18419-darus-3112#sample> ;
    dct:title "Densities of simulated aqueous methanol mixtures" ;
    adms:identifier [ a adms:Identifier ;
            dct:description "The id of this dataset within the NFDI4Chem Search Service (https://search.nfdi4chem.de/)" ;
            dct:title "Search Service ID" ;
            skos:notation "https://search.nfdi4chem.de/dataset/doi-10-18419-darus-3112" ] ;
    prov:wasGeneratedBy <https://search.nfdi4chem.de/dataset/doi-10-18419-darus-3112#measurement> .

obi:0000070 a schema1:DefinedTerm ;
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<https://creativecommons.org/licenses/by/4.0> a <http://data.europa.eu/eli/ontology#LegalResource> ;
    dct:title "Attribution 4.0 International (CC BY 4.0)" .

<https://search.nfdi4chem.de/dataset/doi-10-18419-darus-3112#measurement> a obi:0000070,
        prov:Activity ;
    dct:description "The kind of activity/process used to generate the dataset" ;
    prov:used <https://search.nfdi4chem.de/dataset/doi-10-18419-darus-3112#sample> .

<https://search.nfdi4chem.de/dataset/doi-10-18419-darus-3112#sample_compound> a chebi:23367 .

<https://search.nfdi4chem.de/dataset/doi-10-18419-darus-3112#sample> a sio:001378 ;
    bfo:0000051 <https://search.nfdi4chem.de/dataset/doi-10-18419-darus-3112#sample_compound> ;
    dct:title "evaluated sample" .