ChemDCAT-AP
This is an extension of the DCAT Application Profile PLUS LinkML schema. It is intended to be used by NFDI4Chem & NFDI4Cat as a core that can further be extended in profiles/schemas to provide chemistry specific specific metadata for a dataset.
URI: https://w3id.org/nfdi-de/dcat-ap-plus/chemistry/
Name: chem-dcat-ap
Classes
| Class | Description |
|---|---|
| Activity | See DCAT-AP specs:Activity |
| DataGeneratingActivity | An Activity (process) that has the objective to produce information (in form of a dataset) about another Activity or Entity. |
| DataAnalysis | An Activity that evaluates the data produced by another Activity. |
| ReactionMonitoring | A DataGeneratingActivity that produces data about a ChemicalReaction, such as reaction monitoring, experimental documentation, or a combined recording-and-evaluation workflow. This is a coarse-grained convenience shape that does not distinguish between raw experimental recording and subsequent data evaluation. Domain-specific sub-profiles that need this distinction should define their own DataGeneratingActivity subclasses and use the DCAT-AP+ DataAnalysis chain to separate raw data from derived results. |
| SubstanceSampleCharacterization | A DataGeneratingActivity that produces data about a SubstanceSample, such as a spectroscopic measurement, a physical property determination, or a combined measurement-and-analysis workflow. This is a coarse-grained convenience shape that does not distinguish between raw data acquisition and subsequent data processing or analysis. Domain-specific sub-profiles that need this distinction should define their own DataGeneratingActivity subclasses and use the DCAT-AP+ DataAnalysis chain to separate raw measurement from derived results. |
| EvaluatedActivity | An activity or process that is being evaluated in a DataGeneratingActivity. |
| ChemicalReaction | A process that leads to the transformation of one set of chemical substances to another and that is the subject matter of a DataGeneratingActivity. |
| Agent | See DCAT-AP specs:Agent |
| AgenticEntity | An entity that is somehow responsible for an Activity to take place. |
| Catalyst | A ChemicalSubstance or MaterialEntity that initiates or accelerates a ChemicalReaction without itself being affected. |
| Device | A material instrument that is designed to perform a function primarily by means of its mechanical or electrical nature. |
| Reactor | A reactor is a container for controlling a biological or chemical reaction or process. |
| DissolvingSubstance | A liquid ChemicalSubstance that dissolves or that is capable of dissolving a ChemicalSubstance. |
| Software | An instrument composed of a series of instructions that can be interpreted by or directly executed by a computer. |
| Any | This abstract class is needed to create the union of Dataset, DatasetSeries, Catalogue and DataService for the range of the slot primary_topic. |
| Catalogue | See DCAT-AP specs:Catalogue |
| CatalogueRecord | See DCAT-AP specs:CatalogueRecord |
| Checksum | See DCAT-AP specs:Checksum |
| ClassifierMixin | A mixin with which an entity of this schema can be classified via an additional rdf:type or dcterms:type assertion. |
| DataService | See DCAT-AP specs:DataService |
| Dataset | A collection of data, published or curated by a single agent, and available for access or download in one or more representations. |
| AnalysisDataset | A Dataset that was generated by an analysis of some previously generated data. For example, a dataset that contains the data of an assignment of a chemical structure to a sample based on the spectral data obtained from the sample is an AnalyticalDataset. |
| ReactionMonitoringDataset | A Dataset about a ChemicalReaction that was produced by a ReactionMonitoring activity. This is a coarse-grained convenience shape that conflates experimental documentation and analysis into a single data-generating activity. Domain-specific sub-profiles that need to distinguish reaction monitoring from subsequent data evaluation should define their own Dataset subclasses, potentially using the DCAT-AP+ DataAnalysis/AnalysisDataset chain instead of reusing this class. |
| SubstanceSampleCharacterizationDataset | A Dataset about a SubstanceSample that was produced by a SubstanceSampleCharacterization activity. This is a coarse-grained convenience shape that conflates measurement and analysis into a single data-generating activity. Domain-specific sub-profiles that need to distinguish raw measurement from post-processing or structure assignment should define their own Dataset subclasses, potentially using the DCAT-AP+ DataAnalysis/AnalysisDataset chain instead of reusing this class. |
| DatasetSeries | See DCAT-AP specs:DatasetSeries |
| DefinedTerm | A word, name, acronym or phrase that is defined in a controlled vocabulary (CV) and that is used to provide an additional rdf:type or dcterms:type of a class within this schema. |
| Distribution | See DCAT-AP specs:Distribution |
| Entity | A physical, digital, conceptual, or other kind of thing with some fixed aspects; entities may be real or imaginary. |
| Atom | An Entity constituting the smallest component of a chemical element having the chemical properties of the element. |
| ChemicalEntity | Any constitutionally or isotopically distinct atom, molecule, ion, ion pair, radical, radical ion, complex, conformer etc., identifiable as a separately distinguishable entity. |
| EvaluatedEntity | An Entity that is being evaluated in a DataGeneratingActivity. |
| AnalysisSourceData | Information that was evaluated within a DataAnalysis. |
| MaterialSample | A Sample that was derived from a previous MaterialSample or some other kind of MaterialEntity. |
| SubstanceSample | A MaterialSample derived from a chemical substance that is of interest in an analytical procedure. |
| PolymerSample | A SubstanceSample derived from a Polymer. |
| MaterialEntity | A material is an Entity that has some portion of matter as proper part. |
| ChemicalProduct | A chemical substance that is produced by a ChemicalReaction. |
| Reagent | A ChemicalSubstance that is consumed or transformed in a ChemicalReaction. |
| StartingMaterial | A ChemicalSubstance with that has a starting material role in a synthesis. |
| Kind | See DCAT-AP specs:Kind |
| Location | See DCAT-AP specs:Location |
| MaterialisticMixin | A LinkML mixin used to pass down properties common to all material entities. It is needed for example to have MaterialSample have the same properties as MaterialEntity, although it is defined as a subclass of EvaluatedEntity. |
| ChemicalSubstanceMixin | A LinkML mixin used to pass down properties common to all material entities that are described in a chemical context via being composed of chemical entities (e.g. atom, molecule, ion, ion pair, radical, complex, conformer etc., ) of the same type or of different types. |
| PolymerMixin | A LinkML mixin used to pass down properties common to all chemical substances that are composed of macromolecules of different kinds and which may be differentiated by composition, length, degree of branching etc.. |
| Plan | A piece of information that specifies how an activity has to be carried out by its agents including what kind of steps have to be taken and what kind of parameters have to be met/set. |
| QualitativeAttribute | A piece of information that is attributed to an Entity, Activity or AgenticEntity. |
| InChi | A structure descriptor which conforms to the InChI format specification. |
| InChIKey | |
| IUPACName | A systematic name which is formulated according to the rules and recommendations for chemical nomenclature set out by the International Union of Pure and Applied Chemistry (IUPAC). |
| MolecularFormula | A structure descriptor which identifies each constituent element by its chemical symbol and indicates the number of atoms of each element found in each discrete molecule of that compound. |
| SMILES | A structure descriptor that denotes a molecular structure as a graph and conforms to the SMILES format specification. |
| QuantitativeAttribute | A quantifiable piece of information that is attributed to an Entity, Activity or AgenticEntity. |
| AmountOfSubstance | The total amount of substance used in a ChemicalReaction. |
| Concentration | A QuantitativeAttribute of a ChemicalSubstance that represents the amount of a constituent divided by the volume of the mixture. |
| Density | A measure of the mass per unit volume of a substance. |
| Mass | The strength of a body's gravitational attraction to other bodies. |
| MolarMass | A Mass (physical quality) that quantifies the mass of a homogeneous ChemicalSubstance containing 6.02 x 10^23 atoms or molecules. |
| MolarEquivalent | A dimensionless ratio that quantifies the stoichiometric proportion of a chemical substance relative to a reference substance in a chemical reaction. |
| PercentageOfTotal | A dimensionless ratio that quantifies the stoichiometric proportion of a chemical substance relative to a reference substance in a chemical reaction. |
| PHValue | |
| Pressure | |
| Temperature | A physical quantity that quantitatively expresses the attribute of hotness or coldness. |
| Volume | A measure of regions in three-dimensional space. |
| Yield | A dimensionless physical quantity describing the fraction of a product B that is formed from a reactant A taking into account the stoichiometry. If A fully reacts to B without side-reactions, the yield of product B is 1 (or 100 %). |
| Relationship | See DCAT-AP specs:Relationship |
| SupportiveEntity | The supportive entities are supporting the main entities in the Application Profile. They are included in the Application Profile because they form the range of properties. |
| Attribution | See DCAT-AP specs:Attribution |
| ChecksumAlgorithm | See DCAT-AP specs:ChecksumAlgorithm |
| Concept | See DCAT-AP specs:Concept |
| ConceptScheme | See DCAT-AP specs:ConceptScheme |
| Document | See DCAT-AP specs:Document |
| Frequency | See DCAT-AP specs:Frequency |
| Geometry | See DCAT-AP specs:Geometry |
| Identifier | See DCAT-AP specs:Identifier |
| LegalResource | See DCAT-AP specs:LegalResource |
| LicenseDocument | See DCAT-AP specs:LicenseDocument |
| LinguisticSystem | See DCAT-AP specs:LinguisticSystem |
| MediaType | See DCAT-AP specs:MediaType |
| MediaTypeOrExtent | See DCAT-AP specs:MediaTypeOrExtent |
| PeriodOfTime | See DCAT-AP specs:PeriodOfTime |
| Policy | See DCAT-AP specs:Policy |
| ProvenanceStatement | See DCAT-AP specs:ProvenanceStatement |
| Resource | See DCAT-AP specs:Resource |
| RightsStatement | See DCAT-AP specs:RightsStatement |
| Role | See DCAT-AP specs:Role |
| Standard | See DCAT-AP specs:Standard |
| TimeInstant | See DCAT-AP specs:TimeInstant |
| Surrounding | The surrounding in which the dataset creating activity took place (e.g. a lab). |
| Laboratory | A facility that provides controlled conditions in which scientific or technological research, experiments, and measurement may be performed. |
Slots
| Slot | Description |
|---|---|
| access_rights | This slot is described in more detail within the class in which it is used. |
| access_service | This slot is described in more detail within the class in which it is used. |
| access_URL | This slot is described in more detail within the class in which it is used. |
| algorithm | This slot is described in more detail within the class in which it is used. |
| alternative_label | The slot to specify an alternative label, name or title for a MaterialEntity. |
| applicable_legislation | This slot is described in more detail within the class in which it is used. |
| application_profile | This slot is described in more detail within the class in which it is used. |
| availability | This slot is described in more detail within the class in which it is used. |
| bbox | This slot is described in more detail within the class in which it is used. |
| beginning | This slot is described in more detail within the class in which it is used. |
| byte_size | This slot is described in more detail within the class in which it is used. |
| carried_out_by | The slot to specify the AgenticEntity that played a certain part in carrying out the Activity, either via having a specific role, function or disposition that was realized in the Activity. |
| catalogue | This slot is described in more detail within the class in which it is used. |
| centroid | This slot is described in more detail within the class in which it is used. |
| change_type | This slot is described in more detail within the class in which it is used. |
| checksum | This slot is described in more detail within the class in which it is used. |
| checksum_value | This slot is described in more detail within the class in which it is used. |
| composed_of | The slot to provide the chemical entities of which a ChemicalSubstance is composed of. |
| compression_format | This slot is described in more detail within the class in which it is used. |
| conforms_to | This slot is described in more detail within the class in which it is used. |
| contact_point | This slot is described in more detail within the class in which it is used. |
| creator | This slot is described in more detail within the class in which it is used. |
| dataset_distribution | This slot is described in more detail within the class in which it is used. |
| derived_from | The slot to specify the Entity from which a Sample was derived. |
| description | This slot is described in more detail within the class in which it is used. |
| documentation | This slot is described in more detail within the class in which it is used. |
| download_URL | This slot is described in more detail within the class in which it is used. |
| end | This slot is described in more detail within the class in which it is used. |
| end_date | This slot is described in more detail within the class in which it is used. |
| endpoint_description | This slot is described in more detail within the class in which it is used. |
| endpoint_URL | This slot is described in more detail within the class in which it is used. |
| evaluated_activity | The slot to specify the Activity about which the DataGeneratingActivity produced information. |
| evaluated_entity | The slot to specify the Entity about which the DataGeneratingActivity produced information. |
| format | This slot is described in more detail within the class in which it is used. |
| frequency | This slot is described in more detail within the class in which it is used. |
| from_CV | The URL of the controlled vocabulary. |
| generated_product | The slot to specify the Product(s) of a ChemicalReaction. |
| geographical_coverage | This slot is described in more detail within the class in which it is used. |
| geometry | This slot is described in more detail within the class in which it is used. |
| had_input_activity | The slot to provide a previous Activity that informed the Activity by being causally via a shared participant. |
| had_input_entity | The slot to specify the Entity that was used as an input of an Activity that is to be changed, consumed or transformed. |
| had_output_entity | The slot to specify the Entity that was generated as an output of an Activity. |
| had_role | This slot is described in more detail within the class in which it is used. |
| has_amount | The slot to provide the AmountConcentration of a ChemicalSubstance. |
| has_concentration | The slot to provide the Concentration of a ChemicalSubstance. |
| has_dataset | This slot is described in more detail within the class in which it is used. |
| has_density | The slot to provide the Density of a MaterialEntity. |
| has_duration | A slot to provide the duration of a ChemicalReaction. |
| has_mass | The slot to provide the Mass of a MaterialEntity. |
| has_molar_equivalent | A slot to provide the MolarEquivalent of a ChemicalSubstance, such as the DissolvingSubstance, Starting Material or Reactant, within the context of a chemical reaction. |
| has_molar_mass | The slot to provide the MolarMass of a ChemicalEntity. |
| has_part | This slot is described in more detail within the class in which it is used. |
| has_percentage_of_total | A slot to specify the percentage of a specific ChemicalSubstance in relation to the total amount of that same substance used across a multi-step reaction. |
| has_ph_value | The slot to provide the PHValue of a ChemicalSubstance. |
| has_physical_state | The slot to specify the physical state of a MaterialEntity. |
| has_policy | This slot is described in more detail within the class in which it is used. |
| has_pressure | The slot to provide data about the pressure of a MaterialEntity or an Activity, whereas the Pressure of an Activity is ontologically a quality borne by the material entities participating in the Activity. |
| has_qualitative_attribute | The slot to relate a qualitative attribute to an EvaluatedEntity, EvaluatedActivity or AgenticEntity |
| has_quantitative_attribute | The slot to relate a quantitative attribute to an EvaluatedEntity, EvaluatedActivity or AgenticEntity |
| has_quantity_type | The type of quality that is quantifiable according to the QUDT ontology. |
| has_reaction_step | A slot to specify a step (part) of a ChemicalReaction that is itself a ChemicalReaction. |
| has_temperature | The slot to provide the Temperature of a MaterialEntity or an Activity, whereas the temperature of the Activity is ontologically rooted in the temperature of the material entities that participate in the Activity. |
| has_version | This slot is described in more detail within the class in which it is used. |
| has_volume | The slot to provide the Volume of a MaterialEntity. |
| has_yield | A slot to provide the percentage of how much of the ChemicalProduct was produced by a ChemicalReaction. |
| homepage | This slot is described in more detail within the class in which it is used. |
| id | A slot to provide an URI for an entity within this schema. |
| identifier | This slot is described in more detail within the class in which it is used. |
| in_series | This slot is described in more detail within the class in which it is used. |
| inchi | The slot to provide the InChi descriptor of a ChemicalEntity. |
| inchikey | The slot to provide the InChiKey of a ChemicalEntity. |
| is_about_activity | A slot to provide the EvaluatedActivity a Dataset is about. |
| is_about_entity | A slot to provide the EvaluatedEntity a Dataset is about. |
| is_referenced_by | This slot is described in more detail within the class in which it is used. |
| iupac_name | The slot to provide the IUPAC name of a ChemicalEntity. |
| keyword | This slot is described in more detail within the class in which it is used. |
| landing_page | This slot is described in more detail within the class in which it is used. |
| language | This slot is described in more detail within the class in which it is used. |
| licence | This slot is described in more detail within the class in which it is used. |
| linked_schemas | This slot is described in more detail within the class in which it is used. |
| listing_date | This slot is described in more detail within the class in which it is used. |
| media_type | This slot is described in more detail within the class in which it is used. |
| modification_date | This slot is described in more detail within the class in which it is used. |
| molecular_formula | The slot to provide the IUPAC formula of a ChemicalEntity. |
| name | This slot is described in more detail within the class in which it is used. |
| notation | This slot is described in more detail within the class in which it is used. |
| occurred_in | The slot to specify the Surrounding in which an Activity took place. |
| other_identifier | This slot is described in more detail within the class in which it is used. |
| packaging_format | This slot is described in more detail within the class in which it is used. |
| part_of | A slot to specify a related resource in which the described resource is physically or logically included. |
| preferred_label | This slot is described in more detail within the class in which it is used. |
| primary_topic | This slot is described in more detail within the class in which it is used. |
| provenance | This slot is described in more detail within the class in which it is used. |
| publisher | This slot is described in more detail within the class in which it is used. |
| qualified_attribution | This slot is described in more detail within the class in which it is used. |
| qualified_relation | This slot is described in more detail within the class in which it is used. |
| rdf_type | The slot to specify the ontology class that is instantiated by an entity. |
| realized_plan | The slot to specify the Plan (i.e. directive information or procedure) that was realized by an Activity. |
| record | This slot is described in more detail within the class in which it is used. |
| related_resource | This slot is described in more detail within the class in which it is used. |
| relation | This slot is described in more detail within the class in which it is used. |
| release_date | This slot is described in more detail within the class in which it is used. |
| rights | This slot is described in more detail within the class in which it is used. |
| sample | This slot is described in more detail within the class in which it is used. |
| serves_dataset | This slot is described in more detail within the class in which it is used. |
| service | This slot is described in more detail within the class in which it is used. |
| smiles | The slot to provide the canonical SMILES descriptor of a ChemicalEntity. |
| source | This slot is described in more detail within the class in which it is used. |
| source_metadata | This slot is described in more detail within the class in which it is used. |
| spatial_resolution | This slot is described in more detail within the class in which it is used. |
| start_date | This slot is described in more detail within the class in which it is used. |
| status | This slot is described in more detail within the class in which it is used. |
| temporal_coverage | This slot is described in more detail within the class in which it is used. |
| temporal_resolution | This slot is described in more detail within the class in which it is used. |
| theme | This slot is described in more detail within the class in which it is used. |
| themes | This slot is described in more detail within the class in which it is used. |
| title | This slot is described in more detail within the class in which it is used. |
| type | This slot is described in more detail within the class in which it is used. |
| unit | |
| used_catalyst | The slot to specify the Catalyst of a ChemicalReaction. |
| used_reactant | The slot to specify the Reagent(s) of a ChemicalReaction. |
| used_reactor | The slot to specify the reactor used in a ChemicalReaction. |
| used_solvent | The slot to specify the chemical substance that had a solvent role (CHEBI:35223) in a ChemicalReaction. |
| used_starting_material | The slot to specify the StartingMaterial(s) of a ChemicalReaction. |
| value | A slot to provide the literal value of an attribute. |
| version | This slot is described in more detail within the class in which it is used. |
| version_notes | This slot is described in more detail within the class in which it is used. |
| was_generated_by | This slot is described in more detail within the class in which it is used. |
Enumerations
| Enumeration | Description |
|---|---|
| DatasetThemes | |
| PhysicalStateEnum | |
| QUDTQuantityKindEnum | Possible kinds of quantifiable attribute types provided as QUDT QualityKind instances. |
| QUDTUnitEnum | Possible kinds of QUDT unit instances. |
| TopLevelMediaTypes |
Types
| Type | Description |
|---|---|
| Boolean | A binary (true or false) value |
| Curie | a compact URI |
| Date | a date (year, month and day) in an idealized calendar |
| DateOrDatetime | Either a date or a datetime |
| Datetime | The combination of a date and time |
| Decimal | A real number with arbitrary precision that conforms to the xsd:decimal specification |
| Double | A real number that conforms to the xsd:double specification |
| Duration | The datatype that represents durations of time. |
| Float | A real number that conforms to the xsd:float specification |
| HexBinary | The datatype that represents arbitrary hex-encoded binary data. |
| Integer | An integer |
| Jsonpath | A string encoding a JSON Path. The value of the string MUST conform to JSON Point syntax and SHOULD dereference to zero or more valid objects within the current instance document when encoded in tree form. |
| Jsonpointer | A string encoding a JSON Pointer. The value of the string MUST conform to JSON Point syntax and SHOULD dereference to a valid object within the current instance document when encoded in tree form. |
| Ncname | Prefix part of CURIE |
| Nodeidentifier | A URI, CURIE or BNODE that represents a node in a model. |
| NonNegativeInteger | The datatype that represents non-negative integers. |
| Objectidentifier | A URI or CURIE that represents an object in the model. |
| Sparqlpath | A string encoding a SPARQL Property Path. The value of the string MUST conform to SPARQL syntax and SHOULD dereference to zero or more valid objects within the current instance document when encoded as RDF. |
| String | A character string |
| Time | A time object represents a (local) time of day, independent of any particular day |
| Uri | a complete URI |
| Uriorcurie | a URI or a CURIE |
Subsets
| Subset | Description |
|---|---|
| DomainAgnosticCore | The elements of this subset are considered the core layer of our DCAT-AP extension. |