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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
        ChemicalReaction A process that leads to the transformation of one set of chemical substances to another.
        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.
        EvaluatedActivity An activity or process that is being evaluated in 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.
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.
        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 ChemicalSubstance 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.
                ChemicalEntity Any constitutionally or isotopically distinct atom, molecule, ion, ion pair, radical, radical ion, complex, conformer etc., identifiable as a separately distinguishable entity.
                        Atom A MaterialEntity constituting the smallest component of an element having the chemical properties of the element.
                ChemicalSubstance A MaterialEntity of constant composition, composed of chemical entities of the same type or of different types.
                        ChemicalProduct A chemical substance that is produced by a ChemicalReaction.
                        Polymer A ChemicalSubstance that is composed of macromolecules of different kinds and which may be differentiated by composition, length, degree of branching etc..
                        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
Materialistic 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.
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 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 the Pressure of a MaterialEntity.
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.
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 Reagent(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.