nmr-dcat-ap

This is a DCAT Application Profile extension that formalizes the NFDI4Chem Minimum information about chemical investigation stAndard foR reportinG liquid-stAte nmR experImenTs of smAll moleculeS (MARGARITAS).

URI: https://NFDI4Chem.github.io/nmr-dcat-ap/nmr_dcat_ap.yaml

Name: nmr-dcat-ap

Classes

Class	Description
Activity	See [DCAT-AP specs:Activity](https://semiceu
ChemicalReaction	A process that leads to the transformation of one set of chemical substances ...
DataGeneratingActivity	An Activity (process) that has the objective to produce information (in form ...
DataAnalysis	An Activity that evaluates the data produced by another Activity
NMRSpectralAnalysis	A DataAnalysis which assigns a chemical structure to the peaks of a NMRSpectr...
NMRSpectroscopy	Spectroscopy where the energy states of spin-active nuclei placed in a static...
EvaluatedActivity	An activity or proces that is being evaluated in a DataGeneratingActivity
Agent	See [DCAT-AP specs:Agent](https://semiceu
AgenticEntity	An entity that is somehow responsible for an Activity to take place
AcquisitionNucleus	The nucleus of an Atom that is being studied during an NMR analysis
Catalyst	A ChemicalSubstance or MaterialEntity that initiates or accelerates a Chemica...
Device	A material instrument that is designed to perform a function primarily by mea...
NMRSpectrometer	A Spectrometer used to conduct NMR experiments consisting of a magnet housing...
Reactor	A reactor is a container for controlling a biological or chemical reaction or...
DissolvingSubstance	A liquid ChemicalSubstance that dissolves or that is capable of dissolving a ...
NMRSolvent	A DissolvingSubstance that is used in nuclear magnetic resonance NMRSpectrosc...
Software	An instrument composed of a series of instructions that can be interpreted by...
Any	This abstract class is needed to create the union of Dataset, DatasetSeries, ...
Catalogue	See [DCAT-AP specs:Catalogue](https://semiceu
CatalogueRecord	See [DCAT-AP specs:CatalogueRecord](https://semiceu
Checksum	See [DCAT-AP specs:Checksum](https://semiceu
ClassifierMixin	A mixin with which an entity of this schema can be classified via an addition...
DataService	See [DCAT-AP specs:DataService](https://semiceu
Dataset	A collection of data, published or curated by a single agent, and available f...
AnalysisDataset	A Dataset that was generated by an analysis of some previously generated data
NMRAnalysisDataset	A dataset that is the result of a NMRSpectralAnalysis of a NMRSample
DatasetSeries	See [DCAT-AP specs:DatasetSeries](https://semiceu
DefinedTerm	A word, name, acronym or phrase that is defined in a controlled vocabulary (C...
Distribution	See [DCAT-AP specs:Distribution](https://semiceu
Entity	A physical, digital, conceptual, or other kind of thing with some fixed aspec...
EvaluatedEntity	An Entity that is being evaluated in a DataGeneratingActivity
AnalysisSourceData	Information that was evaluated within a DataAnalysis
NMRSpectrum	Chemical shift data obtained via nuclear magnetic resonance (NMR) spectroscop...
MaterialSample	A Sample that was derived from a previous MaterialSample or some other kind o...
SubstanceSample	A MaterialSample derived from a ChemicalSubstance that is of interest in an a...
NMRSample	A SubstanceSample that has been prepared for chemical analysis by NMR
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, ...
Atom	A MaterialEntity constituting the smallest component of an element having the...
CharacterizedCompound	A ChemicalEntity that being characterized in an NMRSample using data acquired...
ShiftCalibrationCompound	A ChemicalEntity that produces one or more peaks used for chemical shift cali...
ShiftReferenceCompound	A ShiftCalibrationCompound that produces a peak used as reference frequency i...
ChemicalSubstance	A MaterialEntity of constant composition, composed of chemical entities of th...
ChemicalProduct	A chemical substance that is produced by a ChemicalReaction
Polymer	A ChemicalSubstance that is composed of macromolecules of different kinds and...
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](https://semiceu
Location	See [DCAT-AP specs:Location](https://semiceu
Materialistic	A LinkML mixin used to pass down properties common to all material entities
Plan	A piece of information that specifies how an activity has to be carried out b...
QualitativeAttribute	A piece of information that is attributed to an Entity, Activity or AgenticEn...
InChi	A structure descriptor which conforms to the InChI format specification
InChIKey
IUPACName	A systematic name which is formulated according to the rules and recommendati...
MolecularFormula	A structure descriptor which identifies each constituent element by its chemi...
PulseSequence	A string that denotes sequence of excitation pulses
SMILES	A structure descriptor that denotes a molecular structure as a graph and conf...
QuantitativeAttribute	A quantifiable piece of information that is attributed to an Entity, Activity...
AmountOfSubstance	The total amount of substance used in a ChemicalReaction
CalibrationPeakShift	The chemical shift of the peak used for chemical shift calibration
Concentration	A QuantitativeAttribute of a ChemicalSubstance that represents the amount of ...
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 ChemicalS...
MolarEquivalent	A dimensionless ratio that quantifies the stoichiometric proportion of a chem...
NominalProtonFrequency	Resonance frequency of 1H at the field strength of the NMR magnet, rounded to...
NumberOfScans	The number of repeat scans performed and summed to create the data set for an...
PercentageOfTotal	A dimensionless ratio that quantifies the stoichiometric proportion of a chem...
PHValue
Pressure
Temperature	A physical quantity that quantitatively expresses the attribute of hotness or...
NMRSampleTemperature	The temperature of the NMR Sample
Volume	A measure of regions in three-dimensional space
Yield	A dimensionless physical quantity describing the fraction of a product B that...
Relationship	See [DCAT-AP specs:Relationship](https://semiceu
SupportiveEntity	The supportive entities are supporting the main entities in the Application P...
Attribution	See [DCAT-AP specs:Attribution](https://semiceu
ChecksumAlgorithm	See [DCAT-AP specs:ChecksumAlgorithm](https://semiceu
Concept	See [DCAT-AP specs:Concept](https://semiceu
ConceptScheme	See [DCAT-AP specs:ConceptScheme](https://semiceu
Document	See [DCAT-AP specs:Document](https://semiceu
Frequency	See [DCAT-AP specs:Frequency](https://semiceu
Geometry	See [DCAT-AP specs:Geometry](https://semiceu
Identifier	See [DCAT-AP specs:Identifier](https://semiceu
LegalResource	See [DCAT-AP specs:LegalResource](https://semiceu
LicenseDocument	See [DCAT-AP specs:LicenseDocument](https://semiceu
LinguisticSystem	See [DCAT-AP specs:LinguisticSystem](https://semiceu
MediaType	See [DCAT-AP specs:MediaType](https://semiceu
MediaTypeOrExtent	See [DCAT-AP specs:MediaTypeOrExtent](https://semiceu
PeriodOfTime	See [DCAT-AP specs:PeriodOfTime](https://semiceu
Policy	See [DCAT-AP specs:Policy](https://semiceu
ProvenanceStatement	See [DCAT-AP specs:ProvenanceStatement](https://semiceu
Resource	See [DCAT-AP specs:Resource](https://semiceu
RightsStatement	See [DCAT-AP specs:RightsStatement](https://semiceu
Role	See [DCAT-AP specs:Role](https://semiceu
Standard	See [DCAT-AP specs:Standard](https://semiceu
TimeInstant	See [DCAT-AP specs:TimeInstant](https://semiceu
Surrounding	The surrounding in which the dataset creating activity took place (e
Laboratory	A facility that provides controlled conditions in which scientific or technol...

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 ...
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 com...
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 produ...
evaluated_entity	The slot to specify the Entity about which the DataGeneratingActivity produce...
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 c...
had_input_entity	The slot to specify the Entity that was used as an input of an Activity that ...
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_calibration_shift	The slot to specify the chemical shift value of the ShiftCalibrationCompound
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 Dis...
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 ...
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_proton_frequency	The slot to specify the NominalProtonFrequency of a NMRSpectrometer
has_qualitative_attribute	The slot to relate a qualitative attribute to an EvaluatedEntity, EvaluatedAc...
has_quantitative_attribute	The slot to relate a quantitative attribute to an EvaluatedEntity, EvaluatedA...
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 Chemic...
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 produ...
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
nucleus_of	The slot to specify the Atom that is being studied during an NMR analysis
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 physi...
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
probes_nucleus	The slot to specify the AcquisitionNucleus used in the NMRSpectroscopy
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
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_calibration_compound	The slot to specify the ShiftCalibrationCompound used in the NMRSpectroscopy
used_catalyst	The slot to specify the Catalyst of a ChemicalReaction
used_number_of_scans	The slot to specify the NumberOfScans used as a setting in the NMRSpectroscop...
used_pulse_sequence	The slot to specify the PulseSequence used as a setting in the NMRSpectroscop...
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_reference_compound	The slot to specify the ShiftReferenceCompound used in the NMRSpectroscopy
used_sample_temperature	The slot to specify the NMRSampleTemperature used as a setting in the NMRSpec...
used_solvent	The slot to specify the chemical substance that had a solvent role (CHEBI:352...
used_spectrometer	The slot to specify the NMRSpectrometer used in a NMRSpectroscopy
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
NMRAssayEnum	NMR types from the Chemical Methods Ontology
PhysicalStateEnum
QUDTQuantityKindEnum	Possible kinds of quantifiable attribute types provided as QUDT QualityKind i...
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 speci...
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
Jsonpointer	A string encoding a JSON Pointer
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
String	A character string
Time	A time object represents a (local) time of day, independent of any particular...
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 exte...