CAT+ Ontology

Creation date: 2024-04-01
Last updated: 2025-06-26
Version: 2.0.1
License: https://spdx.org/licenses/CC-BY-SA-4.0.html
Creator: Robin Franken, Jean-Charles Cousty

Abstract

The CAT+ ontology provides concepts (classes and properties) to model human and machine readable automated catalysis discovery experiment metadata. It is the result of re-using external pre-existing vocabularies such as Allotrope, schema.org and qudt, together with custom imaging specific objects and properties.

Table of Contents

Namespaces

Prefix Namespace
allo-com http://purl.allotrope.org/ontologies/common#
allo-dc http://purl.allotrope.org/ontologies/datacube#
allo-dchdf http://purl.allotrope.org/ontologies/datacube-hdf-map#
allo-hdf http://purl.allotrope.org/ontologies/hdf5/1.8#
allo-proc http://purl.allotrope.org/ontologies/process#
allo-prop http://purl.allotrope.org/ontologies/property#
allo-qual http://purl.allotrope.org/ontologies/quality#
allo-res http://purl.allotrope.org/ontologies/result#
allo-role http://purl.allotrope.org/ontologies/role#
cat http://example.org/catplus/ontology/
obo http://purl.obolibrary.org/obo/
purl http://purl.allotrope.org/ontologies/
qb http://purl.org/linked-data/cube#
qudt http://qudt.org/schema/qudt/
qudt-ext http://purl.allotrope.org/ontology/qudt-ext/unit#
rdfs http://www.w3.org/2000/01/rdf-schema#
schema1 http://schema.org/
unit http://qudt.org/vocab/unit/
xsd http://www.w3.org/2001/XMLSchema#

Diagrams

cat:Productpurl:identifier : xsd:stringcat:ChromatogramDataCubeobo:IAO_0000009 : xsd:stringpurl:result#AFR_0000917 : xsd:stringcat:CubeStructurecat:Dataframecat:Dimensionpurl:datacube#componentDataTyperdfs:label : xsd:stringpurl:role#AFRL_0000157purl:datacube#componentDataTyperdfs:label : xsd:stringqudt:Unitcat:AutosamplerInjectionVolumeSettingqudt:unitqudt:valuecat:Cartridgecat:cartridgeComposition : xsd:stringcat:cartridgeName : xsd:stringcat:ProcessedDataDocumentcat:PeakListpurl:result#AFR_0002375purl:result#AFR_0001121 : xsd:stringpurl:result#AFR_0002534 : xsd:stringcat:ThreeDimensionalMassSpectrumDataCubeobo:IAO_0000009 : xsd:stringpurl:result#AFR_0000917 : xsd:stringcat:DeviceSystemDocumentpurl:result#AFR_0001976 : xsd:stringcat:InjectionDocumentpurl:result#AFR_0002535 : xsd:stringpurl:result#AFR_0002536 : xsd:dateTimecat:ThreeDimensionalUltravioletSpectrumDataCubeobo:IAO_0000009 : xsd:stringpurl:result#AFR_0000917 : xsd:stringcat:SampleDocumentpurl:result#AFR_0001118 : xsd:stringqudt-ext:MilliAbsorbanceUnitTimesSecondShapequdt:unit = qudt-ext:MilliAbsorbanceUnitTimesSecondunit:GM-PER-MOLShapequdt:unit = unit:GM-PER-MOLcat:BravoAddActioncat:dispenseType : xsd:stringcat:volumepurl:quality#AFQ_0000111cat:BravoActioncat:order : xsd:stringpurl:result#AFR_0001164 : xsd:stringcat:Wellpurl:result#AFR_0002240 : xsd:stringcat:Solventcat:volumecat:Samplecat:internalBarCode : xsd:stringcat:measuredQuantitycat:rolecat:vialTypepurl:identifier : xsd:stringpurl:quality#AFQ_0000111purl:result#AFR_0002464 : xsd:stringpurl:role#AFRL_0000474unit:PERCENTShapequdt:unit = unit:PERCENTqudt:unit = unit:PERCENTqudt:unit = unit:PERCENTpurl:result#AFR_0000413purl:datacube-hdf-map#Index : xsd:integerpurl:result#AFR_0000948purl:result#AFR_0001164 : xsd:stringpurl:result#AFR_0001179purl:result#AFR_0001181unit:MOL-PER-LShapequdt:unit = unit:MOL-PER-Lcat:SolventChangeActioncat:isSpmeProcess : xsd:booleanunit:MINShapequdt:unit = unit:MINqudt:unit = unit:MINqudt:unit = unit:MINqudt:unit = unit:MINqudt:unit = unit:MINcat:FiltrateActioncat:SynthActioncat:Platecat:containerBarcode : xsd:stringcat:containerID : xsd:stringobo:CHEBI_25367cat:casNumber : xsd:stringcat:swissCatNumber : xsd:stringpurl:identifier : xsd:string [1..1]purl:result#AFR_0001952 : xsd:stringpurl:result#AFR_0002292 : xsd:stringpurl:result#AFR_0002295 : xsd:stringpurl:result#AFR_0002296 : xsd:stringschema1:keywords : xsd:stringunit:BarShapequdt:unit = unit:Barqudt:unit = unit:Barcat:Actionallo-prop:AFX_0000622 : xsd:dateTimecat:subEquipmentName : xsd:stringpurl:result#AFR_0001606 : xsd:stringpurl:result#AFR_0001723 : xsd:stringpurl:result#AFR_0002423 : xsd:dateTimeschema1:name : xsd:stringpurl:result#AFR_0002524schema1:contentUrl : xsd:stringpurl:result#AFR_0002525purl:result#AFR_0001116 : xsd:stringcat:SetTemperatureActionunit:REV-PER-MINShapequdt:unit = unit:REV-PER-MINqudt:unit = unit:REV-PER-MINunit:DEG_CShapequdt:unit = unit:DEG_Cqudt:unit = unit:DEG_Cqudt:unit = unit:DEG_Ccat:Batchcat:optimizationType : xsd:stringcat:reactionName : xsd:stringcat:reactionType : xsd:stringpurl:hdf5/1.8#HardLink : xsd:stringpurl:identifier : xsd:stringpurl:result#AFR_0002764 : xsd:stringschema1:name : xsd:stringpurl:result#AFR_0002567obo:IAO_0000017 : xsd:stringpurl:datacube-hdf-map#Index : xsd:integerpurl:result#AFR_0001119 : xsd:stringpurl:result#AFR_0001258 : xsd:stringpurl:result#AFR_0001259 : xsd:stringpurl:result#AFR_0002018 : xsd:stringpurl:result#AFR_0002534 : xsd:stringpurl:result#AFR_0002568 : xsd:stringcat:Campaigncat:campaignClass : xsd:stringcat:genericObjective : xsd:stringcat:type : xsd:stringpurl:result#AFR_0002764 : xsd:stringschema1:contentUrl : xsd:stringschema1:description : xsd:stringschema1:name : xsd:stringobo:IAO_0000005cat:criteria : xsd:stringpurl:common#AFC_0000090 : xsd:stringschema1:description : xsd:stringschema1:name : xsd:stringcat:Agilent-Peakunit:GM-PER-MilliLShapequdt:unit = unit:GM-PER-MilliLcat:ShakeBravoActioncat:ShakeSynthActioncat:EvaporationActioncat:volumeEvaporationFinalpurl:identifier : xsd:stringcat:SetVacuumActioncat:SynthAddActioncat:dispenseType : xsd:stringpurl:quality#AFQ_0000111qudt:quantitycat:UV-IR-NMR-Peakcat:SetPressureActionqb:structurecat:dimensioncat:measurequdt:unitpurl:result#AFR_0000432purl:result#AFR_0002878purl:result#AFR_0002550purl:result#AFR_0002526purl:result#AFR_0002529purl:result#AFR_0002551purl:result#AFR_0002083purl:result#AFR_0002659qb:structurecat:hasWellcat:hasSolventcat:hasSampleqb:structurecat:hasProductcat:peakcat:endingDurationcat:startDurationcat:hasCartridgecat:hasWellcat:hasPlatepurl:result#AFR_0002036cat:hasChemicalcat:hasPlatecat:hasSamplepurl:quality#AFQ_0000209cat:preparesProductpurl:result#AFR_0002526cat:hasLiquidChromatographyallo-prop:AFX_0000211cat:hasPlatecat:temperatureShakercat:temperatureTumbleStirrercat:hasBatchcat:hasBatchcat:hasChemicalcat:hasObjectivepurl:result#AFR_0002294obo:PATO_0001019purl:result#AFR_0002722cat:temperaturecat:hasPlatecat:hasChemicalcat:hasPlatecat:measurecat:dimensionpurl:result#AFR_0001089purl:result#AFR_0001178purl:result#AFR_0001180purl:result#AFR_0001073purl:result#AFR_0000949purl:result#AFR_0001165cat:temperatureShakercat:temperatureTumbleStirrerallo-prop:AFX_0000211cat:hasPlatecat:hasChemicalcat:temperaturecat:hasWellpurl:result#AFR_0002374cat:hasPlatecat:vacuumcat:hasPlatecat:hasSamplecat:hasWellcat:producesProductcat:temperatureShakercat:temperatureTumbleStirrerallo-prop:AFX_0000211purl:process#AFP_0002677cat:hasPlatepurl:result#AFR_0001267cat:hasProductqudt:unit
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Description

The CAT+ ontology provides concepts (classes and properties) to model human and machine readable automated catalysis discovery experiment metadata. It is the result of re-using external pre-existing vocabularies such as Allotrope, schema.org and qudt, together with custom imaging specific objects and properties.

Model documentation

Action

http://example.org/catplus/ontology/Action

An action is a unit element in a procedure and is a concretization of an action specification.

  • Closed shape
cat:Actionallo-prop:AFX_0000622 : xsd:dateTimecat:subEquipmentName : xsd:stringpurl:result#AFR_0001606 : xsd:stringpurl:result#AFR_0001723 : xsd:stringpurl:result#AFR_0002423 : xsd:dateTimeschema1:name : xsd:string
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Property name URI Expected value Card. Description
event start time allo-prop:AFX_0000622 xsd:dateTime
0..*
 Point in time when an event starts.
sub equipment name cat:subEquipmentName xsd:string
0..*
 A sub equipment name is a written name refering to a sub category of equipment.
method name purl:result#AFR_0001606 xsd:string
0..*
 A method name is a name that denotes a plan specification (method). [Allotrope]
equipment name purl:result#AFR_0001723 xsd:string
0..*
 An equipment name is a written name refering to a device.
end time purl:result#AFR_0002423 xsd:dateTime
0..*
 A end time is a time that denotes the end of some process. [Allotrope]
name schema1:name xsd:string
0..*
 A name is a word or set of words by which a person, animal, place, or thing is known, addressed, or referred to.

Agilent Peak

http://example.org/catplus/ontology/Agilent-Peak

A peak identified in an Agilent chromatogram or spectrum, typically used for further analysis in experiments.

Property name URI Expected value Card. Description
Properties from Agilent Peak
No specific properties
Properties from Peak
index purl:datacube-hdf-map#Index xsd:integer
0..*
 An index is part of index structure definition and defined for at least one dimension component of a data structure definition. [Allotrope]
Peak Height purl:result#AFR_0000948
0..*
 The distance between the peak maximum and the peak base, measured in a direction parallel to the axis representing the detector response resp. the measured quantity. [IUPAC Orange Book]
relative peak height purl:result#AFR_0000949 unit:PERCENTShape
0..*
 A peak facet that denotes the height of the peak relative to some other peak or summation of peaks. [Allotrope]
peak area purl:result#AFR_0001073 qudt-ext:MilliAbsorbanceUnitTimesSecondShape
0..*
 A peak facet that quantitates the area enclosed by a peak and the selected baseline. [Allotrope]
retention time purl:result#AFR_0001089 unit:MINShape
0..*
 Retention time is a chromatography peak facet that indicates the elapsed time between the injection of the sample and the maximum detector response attributed to the peak (analyte band). [Allotrope]
peak identifier purl:result#AFR_0001164 xsd:string
0..*
 A peak identifier is an identifier that identifies a peak. [Allotrope]
relative peak area purl:result#AFR_0001165 unit:PERCENTShape
0..*
 A peak facet that denotes the area of the peak relative to some other peak or summation of peaks. [Allotrope]
peak start purl:result#AFR_0001178 unit:MINShape
0..*
 A peak facet that denotes the first value of the abscissa that belongs to the peak. [Allotrope]
peak value at start purl:result#AFR_0001179
0..*
 A peak facet that denotes the first value of the ordinate that belongs to the peak. [Allotrope]
peak end purl:result#AFR_0001180 unit:MINShape
0..*
 A peak facet that denotes the last value of the abscissa that belongs to the peak. [Allotrope]
peak value at end purl:result#AFR_0001181
0..*
 A peak facet that denotes the last value of the ordinate that belongs to the peak. [Allotrope]

Autosampler Injection Volume Setting

http://example.org/catplus/ontology/AutosamplerInjectionVolumeSetting

A setting that specifies the volume of a sample injected by an autosampler in chromatography.

  • Closed shape
cat:AutosamplerInjectionVolumeSettingqudt:unitqudt:value
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Property name URI Expected value Card. Description
unit qudt:unit
0..*
 A reference to the unit of measure of a quantity (variable or constant) of interest.
value qudt:value
0..*
 The value of a quantity

Batch

http://example.org/catplus/ontology/Batch

A batch is a group of samples that are processed together.

  • Closed shape
cat:Batchcat:optimizationType : xsd:stringcat:reactionName : xsd:stringcat:reactionType : xsd:stringpurl:hdf5/1.8#HardLink : xsd:stringpurl:identifier : xsd:stringpurl:result#AFR_0002764 : xsd:stringschema1:name : xsd:stringobo:CHEBI_25367cat:Platecat:hasChemicalcat:hasPlate
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Property name URI Expected value Card. Description
has chemical cat:hasChemical molecule
0..*
 The chemical that is part of the sample
has Plate cat:hasPlate Plate
0..*
 The plate that is part of the batch
optimization type cat:optimizationType xsd:string
0..*
 The type of optimization that is part of the batch
reaction name cat:reactionName xsd:string
0..*
 the specific name given to a well-known chemical reaction, often named after its discoverer(s) or key feature, to describe a particular transformation of reactants into products
reaction type cat:reactionType xsd:string
0..*
 The type of reaction that is part of the batch
hard link xsd:string
0..*
 A hard link is a reference to a file or directory that is a pointer to the file or directory itself, rather than a copy of the file or directory.
identifier purl:identifier xsd:string
0..*
 An unambiguous reference to the resource within a given context.
reference purl:result#AFR_0002764 xsd:string
0..*
 Some link to a publication or paper, we want a less generic name to describe any note/reference
name schema1:name xsd:string
0..*
 A name is a word or set of words by which a person, animal, place, or thing is known, addressed, or referred to.

Bravo Action

http://example.org/catplus/ontology/BravoAction

A Bravo action is an action that is part of a Bravo procedure.

cat:BravoActioncat:order : xsd:stringpurl:result#AFR_0001164 : xsd:stringcat:Productcat:preparesProduct
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Property name URI Expected value Card. Description
Properties from Bravo Action
order cat:order xsd:string
0..*
 The order of the action in the procedure.
prepares product cat:preparesProduct Unknown Sample
0..*
 A property to indicate which product gets prepared for analysis (for bravo)
peak identifier purl:result#AFR_0001164 xsd:string
0..*
 A peak identifier is an identifier that identifies a peak. [Allotrope]
Properties from Action
event start time allo-prop:AFX_0000622 xsd:dateTime
0..*
 Point in time when an event starts.
sub equipment name cat:subEquipmentName xsd:string
0..*
 A sub equipment name is a written name refering to a sub category of equipment.
method name purl:result#AFR_0001606 xsd:string
0..*
 A method name is a name that denotes a plan specification (method). [Allotrope]
equipment name purl:result#AFR_0001723 xsd:string
0..*
 An equipment name is a written name refering to a device.
end time purl:result#AFR_0002423 xsd:dateTime
0..*
 A end time is a time that denotes the end of some process. [Allotrope]
name schema1:name xsd:string
0..*
 A name is a word or set of words by which a person, animal, place, or thing is known, addressed, or referred to.

Bravo Add Action

http://example.org/catplus/ontology/BravoAddAction

An action that adds a chemical to a well in a Bravo plate.

cat:BravoAddActioncat:dispenseType : xsd:stringcat:volumepurl:quality#AFQ_0000111cat:Wellcat:Solventcat:Samplecat:hasWellcat:hasSolventcat:hasSample
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Property name URI Expected value Card. Description
Properties from Bravo Add Action
dispense type cat:dispenseType xsd:string
0..*
 The method or mechanism used to deliver or dispense liquids or powders from one container to another, refered to mass or liquid
has Sample cat:hasSample Sample
0..*
 A property to indicate the sample something has
has solvent cat:hasSolvent Solvent
0..*
 The solvent that is part of the sample
has Well cat:hasWell Well
0..*
 A property to indicate the well something has
volume cat:volume
0..*
 The volume of the sample
state of matter purl:quality#AFQ_0000111
0..*
 A state of matter is a quality of material that is one of the distinct forms in which matter can exist. Four states of matter are observable in everyday life: solid, liquid, gas, and plasma. Many other states are known to exist only in extreme situations, such as Bose-Einstein condensates, neutron-degenerate matter, and quark-gluon plasma, which only occur in situations of extreme cold, extreme density, and extremely high-energy color-charged matter respectively. [Wikipedia]
Properties from Bravo Action
order cat:order xsd:string
0..*
 The order of the action in the procedure.
prepares product cat:preparesProduct Unknown Sample
0..*
 A property to indicate which product gets prepared for analysis (for bravo)
peak identifier purl:result#AFR_0001164 xsd:string
0..*
 A peak identifier is an identifier that identifies a peak. [Allotrope]
Properties from Action
event start time allo-prop:AFX_0000622 xsd:dateTime
0..*
 Point in time when an event starts.
sub equipment name cat:subEquipmentName xsd:string
0..*
 A sub equipment name is a written name refering to a sub category of equipment.
method name purl:result#AFR_0001606 xsd:string
0..*
 A method name is a name that denotes a plan specification (method). [Allotrope]
equipment name purl:result#AFR_0001723 xsd:string
0..*
 An equipment name is a written name refering to a device.
end time purl:result#AFR_0002423 xsd:dateTime
0..*
 A end time is a time that denotes the end of some process. [Allotrope]
name schema1:name xsd:string
0..*
 A name is a word or set of words by which a person, animal, place, or thing is known, addressed, or referred to.

Campaign

http://example.org/catplus/ontology/Campaign

A campaign is a series of experiments that are conducted to achieve a specific objective.

  • Closed shape
cat:Campaigncat:campaignClass : xsd:stringcat:genericObjective : xsd:stringcat:type : xsd:stringpurl:result#AFR_0002764 : xsd:stringschema1:contentUrl : xsd:stringschema1:description : xsd:stringschema1:name : xsd:stringcat:Batchobo:CHEBI_25367obo:IAO_0000005cat:hasBatchcat:hasChemicalcat:hasObjective
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Property name URI Expected value Card. Description
campaign class cat:campaignClass xsd:string
0..*
 Categorization or grouping of related activities, tasks, or items, often used in contexts such as project management, operations, or production.
generic objective cat:genericObjective xsd:string
0..*
 It serves as a guiding principle, focusing on enhancing overall performance in conducting chemical reactions, reducing errors, and increasing output without specifying particular methods or metrics.
has batch cat:hasBatch Batch
0..*
 refers to a specific batch instance
has chemical cat:hasChemical molecule
0..*
 The chemical that is part of the sample
has objective cat:hasObjective Objective
0..*
 The objective that is part of the batch
type cat:type xsd:string
0..*
 A type refers to the classification of a process or approach based on its purpose, which can be: Optimization: The process of refining or improving a system, model, or reaction to achieve the best possible performance, efficiency, or yield. Discovery: The process of identifying new compounds, reactions, or principles, often through exploration, experimentation, or computational methods.
reference purl:result#AFR_0002764 xsd:string
0..*
 Some link to a publication or paper, we want a less generic name to describe any note/reference
content URL schema1:contentUrl xsd:string
0..*
 A url pointing to the actual bytes of the media object, for example the agilent data file.
description schema1:description xsd:string
0..*
 A description is a spoken or written representation or account of a person, object, or event.
name schema1:name xsd:string
0..*
 A name is a word or set of words by which a person, animal, place, or thing is known, addressed, or referred to.

Cartridge

http://example.org/catplus/ontology/Cartridge

A cartridge is a container that holds a sample or a solvent.

  • Closed shape
cat:Cartridgecat:cartridgeComposition : xsd:stringcat:cartridgeName : xsd:string
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Property name URI Expected value Card. Description
cartridge composition cat:cartridgeComposition xsd:string
0..*
 It refers to the materials and specific sorbents packed within the SPE cartridge.
cartridge name cat:cartridgeName xsd:string
0..*
 It refers to the specific type or brand of cartridge used, which often indicates the nature of the sorbent material inside.

Chromatogram Data Cube

http://example.org/catplus/ontology/ChromatogramDataCube

A three-dimensional representation of chromatographic data, enabling analysis of time, intensity, and other parameters.

  • Closed shape
cat:ChromatogramDataCubeobo:IAO_0000009 : xsd:stringpurl:result#AFR_0000917 : xsd:stringcat:CubeStructureqb:structure
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Property name URI Expected value Card. Description
datum label obo:IAO_0000009 xsd:string
0..*
 A label is a symbol that is part of some other datum and is used to either partially define the denotation of that datum or to provide a means for identifying the datum as a member of the set of data with the same label [IAO]
identifier purl:result#AFR_0000917 xsd:string
0..*
 An identifier is a name that identifies (that is, labels the identity of) either a unique object or a unique class of objects, where the "object" or class may be an idea, physical [countable] object (or class thereof), or physical [uncountable] substance (or class thereof). [Wikipedia]
data cube qb:structure Cube Dataset
0..*
 Represents a collection of observations, possibly organized into various slices, conforming to some common dimensional structure. [QB]

Cube Dataset

http://example.org/catplus/ontology/CubeStructure

A dataset represented as a multidimensional cube, used for structured data analysis in various contexts such as spectroscopy and mass spectrometry.

  • Closed shape
cat:CubeStructurepurl:role#AFRL_0000157cat:Dimensioncat:measurecat:dimension
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Property name URI Expected value Card. Description
dimension cat:dimension Dimension
0..*
 A property representing a measurable extent of a particular kind, such as length, width, height, or time, in a specified context.
measure cat:measure Measure
0..*
 A property representing the act of quantifying or determining the extent, amount, or size of a specific attribute or phenomenon.

Dataset

http://example.org/catplus/ontology/Dataframe

A collection of related data, structured in a way that enables efficient retrieval, processing, and analysis.

  • Closed shape
cat:Dataframecat:Dimensionpurl:role#AFRL_0000157cat:dimensioncat:measure
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Property name URI Expected value Card. Description
dimension cat:dimension Dimension
0..*
 A property representing a measurable extent of a particular kind, such as length, width, height, or time, in a specified context.
measure cat:measure Measure
0..*
 A property representing the act of quantifying or determining the extent, amount, or size of a specific attribute or phenomenon.

Device Document

http://purl.allotrope.org/ontologies/result#AFR_0002567

A device document is a document that encompasses the information associated with a device. [Allotrope]

  • Closed shape
purl:result#AFR_0002567obo:IAO_0000017 : xsd:stringpurl:datacube-hdf-map#Index : xsd:integerpurl:result#AFR_0001119 : xsd:stringpurl:result#AFR_0001258 : xsd:stringpurl:result#AFR_0001259 : xsd:stringpurl:result#AFR_0002018 : xsd:stringpurl:result#AFR_0002534 : xsd:stringpurl:result#AFR_0002568 : xsd:string
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Property name URI Expected value Card. Description
model number obo:IAO_0000017 xsd:string
0..*
 A model number is an information content entity specifically borne by catalogs, design specifications, advertising materials, inventory systems and similar that is about manufactured objects of the same class. The model number is an alternative term for the class. [IAO]
index purl:datacube-hdf-map#Index xsd:integer
0..*
 An index is part of index structure definition and defined for at least one dimension component of a data structure definition. [Allotrope]
equipment serial number purl:result#AFR_0001119 xsd:string
0..*
 Equipment serial number is a serial number that identifies an equipment used in the measuring by its serial number. [Allotrope]
product manufacturer purl:result#AFR_0001258 xsd:string
0..*
 A product manufacturer is a symbol that denotes the organizational entity manufacturing some entity with a product role (economic). [Allotrope]
firmware version purl:result#AFR_0001259 xsd:string
0..*
 A firmware version is a version number that identifies the firmware of a device. [Allotrope]
device identifier purl:result#AFR_0002018 xsd:string
0..*
 A device identifier is an identifier that identifies some device. [Allotrope]
detection type purl:result#AFR_0002534 xsd:string
0..*
 A detection type is a classification datum that classifies the type of detection performed by the detector. [Allotrope]
device type purl:result#AFR_0002568 xsd:string
0..*
 A device type is a classification datum that classifies the type of device used. [Allotrope]

Device System Document

http://example.org/catplus/ontology/DeviceSystemDocument

A document describing a system of devices, including identifiers and associated metadata for asset management.

  • Closed shape
cat:DeviceSystemDocumentpurl:result#AFR_0001976 : xsd:stringpurl:result#AFR_0002567purl:result#AFR_0002722
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Property name URI Expected value Card. Description
asset management identifier purl:result#AFR_0001976 xsd:string
0..*
 An asset management identifier is an identifier that is registered within an asset / inventory management system that identifies an equipment. [Allotrope]
has Device control aggregate document purl:result#AFR_0002722 Device Document
0..*
 A property which aggregates device control documents. [Allotrope]

Dimension

http://example.org/catplus/ontology/Dimension

A measurable extent of a particular kind, such as length, width, height, or time, in a specified context.

  • Closed shape
cat:Dimensionpurl:datacube#componentDataTyperdfs:label : xsd:stringqudt:Unitqudt:unit
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Property name URI Expected value Card. Description
component data type purl:datacube#componentDataType
0..*
 The data type of the component
unit qudt:unit qudt:Unit
0..*
 A reference to the unit of measure of a quantity (variable or constant) of interest.
label rdfs:label xsd:string
0..*
 A label is a textual or numeric identifier that is used to identify or describe an object, entity, or concept.

Evaporation Action

http://example.org/catplus/ontology/EvaporationAction

An action that evaporates a solvent from a sample, leaving behind the solute or analyte.

cat:EvaporationActioncat:volumeEvaporationFinalpurl:identifier : xsd:stringunit:DEG_CShapecat:Wellcat:temperaturecat:hasWell
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Property name URI Expected value Card. Description
Properties from Evaporation Action
has Well cat:hasWell Well
0..*
 A property to indicate the well something has
temperature shaker cat:temperature unit:DEG_CShape
0..*
 the temperature maintained by a device that combines mechanical agitation with precise temperature control, allowing samples to be mixed or incubated under specific thermal conditions.
volume evaporation final cat:volumeEvaporationFinal
0..*
 It indicates the percentage of a liquid's initial volume that has evaporated by the end of a process.
identifier purl:identifier xsd:string
0..*
 An unambiguous reference to the resource within a given context.
Properties from Bravo Action
order cat:order xsd:string
0..*
 The order of the action in the procedure.
prepares product cat:preparesProduct Unknown Sample
0..*
 A property to indicate which product gets prepared for analysis (for bravo)
peak identifier purl:result#AFR_0001164 xsd:string
0..*
 A peak identifier is an identifier that identifies a peak. [Allotrope]
Properties from Action
event start time allo-prop:AFX_0000622 xsd:dateTime
0..*
 Point in time when an event starts.
sub equipment name cat:subEquipmentName xsd:string
0..*
 A sub equipment name is a written name refering to a sub category of equipment.
method name purl:result#AFR_0001606 xsd:string
0..*
 A method name is a name that denotes a plan specification (method). [Allotrope]
equipment name purl:result#AFR_0001723 xsd:string
0..*
 An equipment name is a written name refering to a device.
end time purl:result#AFR_0002423 xsd:dateTime
0..*
 A end time is a time that denotes the end of some process. [Allotrope]
name schema1:name xsd:string
0..*
 A name is a word or set of words by which a person, animal, place, or thing is known, addressed, or referred to.

Filtrate Action

http://example.org/catplus/ontology/FiltrateAction

An action that filters a sample through a filter or membrane to separate solid particles from a liquid or gas.

cat:FiltrateActioncat:Platecat:hasPlate
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Property name URI Expected value Card. Description
Properties from Filtrate Action
has Plate cat:hasPlate Plate
0..*
 The plate that is part of the batch
Properties from Synthesis Action
has batch cat:hasBatch Batch
0..*
 refers to a specific batch instance
Properties from Action
event start time allo-prop:AFX_0000622 xsd:dateTime
0..*
 Point in time when an event starts.
sub equipment name cat:subEquipmentName xsd:string
0..*
 A sub equipment name is a written name refering to a sub category of equipment.
method name purl:result#AFR_0001606 xsd:string
0..*
 A method name is a name that denotes a plan specification (method). [Allotrope]
equipment name purl:result#AFR_0001723 xsd:string
0..*
 An equipment name is a written name refering to a device.
end time purl:result#AFR_0002423 xsd:dateTime
0..*
 A end time is a time that denotes the end of some process. [Allotrope]
name schema1:name xsd:string
0..*
 A name is a word or set of words by which a person, animal, place, or thing is known, addressed, or referred to.

Injection Document

http://example.org/catplus/ontology/InjectionDocument

A document recording details about a specific injection event, including timing and volume settings in chromatography.

  • Closed shape
cat:InjectionDocumentpurl:result#AFR_0002535 : xsd:stringpurl:result#AFR_0002536 : xsd:dateTimecat:AutosamplerInjectionVolumeSettingpurl:result#AFR_0001267
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Property name URI Expected value Card. Description
autosampler injection volume setting purl:result#AFR_0001267 Autosampler Injection Volume Setting
0..*
 An autosampler parameter specification that specifies the volume of sample the autosampler is to inject into the mobile phase for separation. [Allotrope]
injection identifier purl:result#AFR_0002535 xsd:string
0..*
 An injection identifier is an identifier that identifies some injection. [Allotrope]
injection time purl:result#AFR_0002536 xsd:dateTime
0..*
 An injection time is a time that indicates when an injection is performed. [Allotrope]

Liquid Chromatography Aggregate Document

http://purl.allotrope.org/ontologies/result#AFR_0002524

A liquid chromatography aggregate document is a document that aggregates LC documents. [Allotrope]

  • Closed shape
purl:result#AFR_0002524schema1:contentUrl : xsd:stringcat:DeviceSystemDocumentpurl:result#AFR_0002525purl:result#AFR_0002526cat:hasLiquidChromatography
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Property name URI Expected value Card. Description
has a liquid chromatography cat:hasLiquidChromatography Liquid Chromatography Document
0..*
 The belonging of a liquid chromatography
device system document purl:result#AFR_0002526 Device System Document
0..*
 A device system document is a document that encompasses the information associated with a device system. [Allotrope]
content URL schema1:contentUrl xsd:string
0..*
 A url pointing to the actual bytes of the media object, for example the agilent data file.

Liquid Chromatography Document

http://purl.allotrope.org/ontologies/result#AFR_0002525

A liquid chromatography document is a document that encompasses the information associated with a liquid chromatography run. [Allotrope]

  • Closed shape
purl:result#AFR_0002525purl:result#AFR_0001116 : xsd:stringpurl:result#AFR_0002375purl:result#AFR_0002374
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Property name URI Expected value Card. Description
analyst purl:result#AFR_0001116 xsd:string
0..*
 Analyst is measurement metadata about the name or identifier of a person that has the role of an analyst in the measurement. [Allotrope]
has Measurement aggregate document purl:result#AFR_0002374 Measurement Document
0..*
 A property which aggregates measurement documents.

Measure

http://purl.allotrope.org/ontologies/role#AFRL_0000157

A measure is an actual value that is the direct or indirect outcome of some measurement and refers to some metric. [Allotrope]

  • Closed shape
purl:role#AFRL_0000157purl:datacube#componentDataTyperdfs:label : xsd:stringqudt:Unitqudt:unit
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Property name URI Expected value Card. Description
component data type purl:datacube#componentDataType
0..*
 The data type of the component
unit qudt:unit qudt:Unit
0..*
 A reference to the unit of measure of a quantity (variable or constant) of interest.
label rdfs:label xsd:string
0..*
 A label is a textual or numeric identifier that is used to identify or describe an object, entity, or concept.

Measurement

http://example.org/catplus/ontology/Measurement

A measurement of something, which must always have a value and a unit specified together.

  • Closed shape
cat:Measurementqudt:unitqudt:value
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Property name URI Expected value Card. Description
unit qudt:unit
0..*
 A reference to the unit of measure of a quantity (variable or constant) of interest.
value qudt:value
0..*
 The value of a quantity

Measurement Document

http://purl.allotrope.org/ontologies/result#AFR_0002375

A measurement document is a document that encompasses the information associated with a measurement. [Allotrope]

  • Closed shape
purl:result#AFR_0002375purl:result#AFR_0001121 : xsd:stringpurl:result#AFR_0002534 : xsd:stringcat:ThreeDimensionalMassSpectrumDataCubecat:ChromatogramDataCubecat:DeviceSystemDocumentcat:InjectionDocumentcat:ThreeDimensionalUltravioletSpectrumDataCubecat:SampleDocumentcat:ProcessedDataDocumentpurl:result#AFR_0002878purl:result#AFR_0002550purl:result#AFR_0002526purl:result#AFR_0002529purl:result#AFR_0002551purl:result#AFR_0002083purl:result#AFR_0002659
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Property name URI Expected value Card. Description
measurement ID purl:result#AFR_0001121 xsd:string
0..*
 Measurement id is measurement metadata that identifies the measuring run. [Allotrope]
sample document purl:result#AFR_0002083 Sample Document
0..*
 A sample document is a document about a particular sample. [Allotrope]
device system document purl:result#AFR_0002526 Device System Document
0..*
 A device system document is a document that encompasses the information associated with a device system. [Allotrope]
injection document purl:result#AFR_0002529 Injection Document
0..*
 An injection document is a document that encompasses the information associated with an injection. [Allotrope]
detection type purl:result#AFR_0002534 xsd:string
0..*
 A detection type is a classification datum that classifies the type of detection performed by the detector. [Allotrope]
chromatogram data cube purl:result#AFR_0002550 Chromatogram Data Cube
0..*
 A chromatogram data cube is a data cube that represents a chromatogram. [Allotrope]
three-dimensional ultraviolet spectrum data cube purl:result#AFR_0002551 Three-Dimensional Ultraviolet Spectrum Data Cube
0..*
 A three-dimensional ultraviolet spectrum data cube is a data cube that represents a three-dimensional ultraviolet spectrum. [Allotrope]
processed data document purl:result#AFR_0002659 Processed Data Document
0..*
 A processed data document is a document that encompasses the output of some data processing operation. [Allotrope]
three-dimensional mass spectrum data cube purl:result#AFR_0002878 Three-Dimensional Mass Spectrum Data Cube
0..*
 A three-dimensional mass spectrum data cube is a data cube that is a representation of a three-dimensional mass spectrum. [Allotrope]

molecule

http://purl.obolibrary.org/obo/CHEBI_25367

Any polyatomic entity that is an electrically neutral entity consisting of more than one atom.

  • Closed shape
obo:CHEBI_25367cat:casNumber : xsd:stringcat:swissCatNumber : xsd:stringpurl:identifier : xsd:string [1..1]purl:result#AFR_0001952 : xsd:stringpurl:result#AFR_0002292 : xsd:stringpurl:result#AFR_0002295 : xsd:stringpurl:result#AFR_0002296 : xsd:stringschema1:keywords : xsd:stringunit:GM-PER-MOLShapeunit:GM-PER-MilliLShapepurl:result#AFR_0002294obo:PATO_0001019
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Property name URI Expected value Card. Description
CAS number cat:casNumber xsd:string
0..*
 A CAS number is a unique numerical identifier assigned by the Chemical Abstracts Service (CAS) to every chemical substance described in the open scientific literature.
SwissCAT number cat:swissCatNumber xsd:string
0..*
 A SwissCAT number is a unique identifier assigned by the SwissCAT to every chemical substance described in the open scientific literature.
mass density obo:PATO_0001019 unit:GM-PER-MilliLShape
0..*
 A physical quality which inheres in a bearer by virtue of some influence is exerted by the bearer's mass per unit size.
identifier purl:identifier xsd:string
1..1
 An unambiguous reference to the resource within a given context.
molecular formula purl:result#AFR_0001952 xsd:string
0..*
 A molecular formula is a molecular entity facet which identifies each constituent element by its chemical symbol and indicates the number of atoms of each element found in each discrete molecular entity of that compound. [CHEMINF]
chemical name purl:result#AFR_0002292 xsd:string
0..*
 A chemical name is the written name of a chemical substance that shows the names of each of its elements or subcompounds. [Allotrope]
molecular mass purl:result#AFR_0002294 unit:GM-PER-MOLShape
0..*
 A molecular mass is a quality quantification facet that quantifies the mass of a molecule. [Allotrope]
SMILES molecular structure purl:result#AFR_0002295 xsd:string
0..*
 A SMILES molecular structure is a molecular structure specified in Simplified Molecular Input Line Entry System (SMILES) line notation. [edamontology.org]
InChI purl:result#AFR_0002296 xsd:string
0..*
 An InChI molecular structure is a molecular structure specified in IUPAC International Chemical Identifier (InChI) line notation. [edamontology.org]
keywords schema1:keywords xsd:string
0..*
 Keywords or tags used to describe some item. Multiple textual entries in a keywords list are typically delimited by commas, or by repeating the property.[Schema.org]

Objective

http://purl.obolibrary.org/obo/IAO_0000005

An objective is a goal or target to be achieved by the experiment.

  • Closed shape
obo:IAO_0000005cat:criteria : xsd:stringpurl:common#AFC_0000090 : xsd:stringschema1:description : xsd:stringschema1:name : xsd:string
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Property name URI Expected value Card. Description
criteria cat:criteria xsd:string
0..*
 A criteria is a standard or rule by which the success of the experiment is judged.
condition purl:common#AFC_0000090 xsd:string
0..*
 A condition is an information content entity that is about the portion of reality under which something occurs or is valid. The condition is limited by its scope and may have preconditions. It restricts the possible realizations. [Allotrope]
description schema1:description xsd:string
0..*
 A description is a spoken or written representation or account of a person, object, or event.
name schema1:name xsd:string
0..*
 A name is a word or set of words by which a person, animal, place, or thing is known, addressed, or referred to.

Observation

http://example.org/catplus/ontology/Observation

An observation is an abstract entity that captures the unit and value of a property into one node.

  • Closed shape
cat:Observationcat:errorMarginqudt:unit [1..1]qudt:value [1..1]
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Property name URI Expected value Card. Description
error margin cat:errorMargin
0..*
 it refers to the range within which the true value of a measured quantity is expected to lie, considering the inherent uncertainties of the instrument. It is typically expressed as a ± value indicating the possible deviation from the true measurement due to limitations in precision, accuracy, or sensitivity of the instrument, manipulation.
unit qudt:unit
1..1
 A reference to the unit of measure of a quantity (variable or constant) of interest.
value qudt:value
1..1
 The value of a quantity

Peak

http://purl.allotrope.org/ontologies/result#AFR_0000413

A peak describes a part of a spectrum/chromatogram/plot at a definite range of the experimental parameter (independent variable) of the spectrum. This definition includes a single data point of the spectrum. [Allotrope]

  • Closed shape
purl:result#AFR_0000413purl:datacube-hdf-map#Index : xsd:integerpurl:result#AFR_0000948purl:result#AFR_0001164 : xsd:stringpurl:result#AFR_0001179purl:result#AFR_0001181unit:MINShapequdt-ext:MilliAbsorbanceUnitTimesSecondShapeunit:PERCENTShapepurl:result#AFR_0001089purl:result#AFR_0001178purl:result#AFR_0001180purl:result#AFR_0001073purl:result#AFR_0000949purl:result#AFR_0001165
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Property name URI Expected value Card. Description
index purl:datacube-hdf-map#Index xsd:integer
0..*
 An index is part of index structure definition and defined for at least one dimension component of a data structure definition. [Allotrope]
Peak Height purl:result#AFR_0000948
0..*
 The distance between the peak maximum and the peak base, measured in a direction parallel to the axis representing the detector response resp. the measured quantity. [IUPAC Orange Book]
relative peak height purl:result#AFR_0000949 unit:PERCENTShape
0..*
 A peak facet that denotes the height of the peak relative to some other peak or summation of peaks. [Allotrope]
peak area purl:result#AFR_0001073 qudt-ext:MilliAbsorbanceUnitTimesSecondShape
0..*
 A peak facet that quantitates the area enclosed by a peak and the selected baseline. [Allotrope]
retention time purl:result#AFR_0001089 unit:MINShape
0..*
 Retention time is a chromatography peak facet that indicates the elapsed time between the injection of the sample and the maximum detector response attributed to the peak (analyte band). [Allotrope]
peak identifier purl:result#AFR_0001164 xsd:string
0..*
 A peak identifier is an identifier that identifies a peak. [Allotrope]
relative peak area purl:result#AFR_0001165 unit:PERCENTShape
0..*
 A peak facet that denotes the area of the peak relative to some other peak or summation of peaks. [Allotrope]
peak start purl:result#AFR_0001178 unit:MINShape
0..*
 A peak facet that denotes the first value of the abscissa that belongs to the peak. [Allotrope]
peak value at start purl:result#AFR_0001179
0..*
 A peak facet that denotes the first value of the ordinate that belongs to the peak. [Allotrope]
peak end purl:result#AFR_0001180 unit:MINShape
0..*
 A peak facet that denotes the last value of the abscissa that belongs to the peak. [Allotrope]
peak value at end purl:result#AFR_0001181
0..*
 A peak facet that denotes the last value of the ordinate that belongs to the peak. [Allotrope]

Peak List

http://example.org/catplus/ontology/PeakList

A collection of peaks identified in chromatograms or spectra, typically used for further analysis in experiments.

  • Closed shape
cat:PeakListcat:Productpurl:result#AFR_0000413cat:hasProductcat:peak
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Property name URI Expected value Card. Description
has Product cat:hasProduct Unknown Sample
0..*
 A property to indicate the product (unknown mix of chemicals) something has
peak cat:peak Peak
0..*
 A peak is a local maximum in the chromatogram that represents the presence of a specific compound or analyte.

Plate

http://example.org/catplus/ontology/Plate

A plate is a flat, rigid structure that holds samples or reagents in an experiment.

  • Closed shape
cat:Platecat:containerBarcode : xsd:stringcat:containerID : xsd:string
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Property name URI Expected value Card. Description
container barcode cat:containerBarcode xsd:string
0..*
 A container barcode is a unique identifier that identifies a container within a sample
container identifier cat:containerID xsd:string
0..*
 The identifier or number for the individual container storing each specific media type.

Processed Data Document

http://example.org/catplus/ontology/ProcessedDataDocument

A document containing processed experimental data, often derived from raw measurements, such as peak lists.

  • Closed shape
cat:ProcessedDataDocumentcat:PeakListpurl:result#AFR_0000432
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Property name URI Expected value Card. Description
peak list purl:result#AFR_0000432 Peak List
0..*
 Collection of peaks or peak groups for a specific purpose. [Allotrope]

Quantity Shape

http://example.org/catplus/ontology/QuantityShape

A shape that defines the properties of a quantity, including its value and unit.

  • Closed shape
  • Applies to objects of: http://qudt.org/schema/qudt/quantity
cat:QuantityShapequdt:unit [1..1]qudt:value : xsd:double [1..1]
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Property name URI Expected value Card. Description
unit qudt:unit
1..1
 A reference to the unit of measure of a quantity (variable or constant) of interest.
value qudt:value xsd:double
1..1
 The value of a quantity

qudt-ext:MilliAbsorbanceUnitTimesSecondShape

http://purl.allotrope.org/ontology/qudt-ext/unit#MilliAbsorbanceUnitTimesSecondShape
qudt-ext:MilliAbsorbanceUnitTimesSecondShapequdt:unit = qudt-ext:MilliAbsorbanceUnitTimesSecond
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Property name URI Expected value Card. Description
unit qudt:unit qudt-ext:MilliAbsorbanceUnitTimesSecond
0..*
 A reference to the unit of measure of a quantity (variable or constant) of interest.

Sample

http://example.org/catplus/ontology/Sample

A chemical mixture where the chemical substances are known.

  • Closed shape
cat:Samplecat:internalBarCode : xsd:stringcat:measuredQuantitycat:rolecat:vialTypepurl:identifier : xsd:stringpurl:quality#AFQ_0000111purl:result#AFR_0002464 : xsd:stringpurl:role#AFRL_0000474unit:MOL-PER-LShapeobo:CHEBI_25367cat:Plateunit:PERCENTShapepurl:result#AFR_0002036cat:hasChemicalcat:hasPlatecat:hasSamplepurl:quality#AFQ_0000209
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Property name URI Expected value Card. Description
has chemical cat:hasChemical molecule
0..*
 The chemical that is part of the sample
has Plate cat:hasPlate Plate
0..*
 The plate that is part of the batch
has Sample cat:hasSample Sample
0..*
 A property to indicate the sample something has
internal barcode cat:internalBarCode xsd:string
0..*
 An internal barcode is a unique identifier that identifies a sample
measured quantity cat:measuredQuantity
0..*
 Actual measured value of a physical property, such as mass, volume, or concentration, as opposed to a theoretical or ideal value.
role cat:role
0..*
 A role is a function or position in a system. In our system, a role is the defined function for the sample or chemical within the context of the reaction.
vial type cat:vialType
0..*
 classification and design of a vial used for particular purposes in laboratory settings, such as storage, preparation, sampling, or analysis.
identifier purl:identifier xsd:string
0..*
 An unambiguous reference to the resource within a given context.
state of matter purl:quality#AFQ_0000111
0..*
 A state of matter is a quality of material that is one of the distinct forms in which matter can exist. Four states of matter are observable in everyday life: solid, liquid, gas, and plasma. Many other states are known to exist only in extreme situations, such as Bose-Einstein condensates, neutron-degenerate matter, and quark-gluon plasma, which only occur in situations of extreme cold, extreme density, and extremely high-energy color-charged matter respectively. [Wikipedia]
purity purl:quality#AFQ_0000209 unit:PERCENTShape
0..*
 Purity is a composition quality inhering in an bearer by virtue of the bearer lacking undesired components. [Allotrope]
concentration purl:result#AFR_0002036 unit:MOL-PER-LShape
0..*
 Concentration is a molecular quality inhering in a substance by virtue of the amount of the bearer's there is mixed with another substance. [PATO]
vial location identifier purl:result#AFR_0002464 xsd:string
0..*
 A vial location identifier is a local identifier that identifies the location of a vial in the vial plate in the scope of the vial plate. [Allotrope]
expected datum purl:role#AFRL_0000474
0..*
 An expected datum is a descriptive datum that describes a information that was predicted or assumed to be the outcome of some process . [Allotrope]

Sample Document

http://example.org/catplus/ontology/SampleDocument

A document describing a sample, including identifiers and names for traceability in experimental contexts.

  • Closed shape
cat:SampleDocumentpurl:result#AFR_0001118 : xsd:stringcat:Productcat:hasProduct
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Property name URI Expected value Card. Description
has Product cat:hasProduct Unknown Sample
0..*
 A property to indicate the product (unknown mix of chemicals) something has
sample Identifier purl:result#AFR_0001118 xsd:string
0..*
 Sample id is a measurement metadata that identifies a sample being measured. [Allotrope]

Set Pressure Action

http://example.org/catplus/ontology/SetPressureAction

An action that sets the pressure of a plate or well.

cat:SetPressureActionunit:BarShapecat:Platepurl:process#AFP_0002677cat:hasPlate
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Property name URI Expected value Card. Description
Properties from Set Pressure Action
has Plate cat:hasPlate Plate
0..*
 The plate that is part of the batch
pressure measurement purl:process#AFP_0002677 unit:BarShape
0..*
 A measurement that targets the pressure of some material entity. [Allotrope]
Properties from Synthesis Action
has batch cat:hasBatch Batch
0..*
 refers to a specific batch instance
Properties from Action
event start time allo-prop:AFX_0000622 xsd:dateTime
0..*
 Point in time when an event starts.
sub equipment name cat:subEquipmentName xsd:string
0..*
 A sub equipment name is a written name refering to a sub category of equipment.
method name purl:result#AFR_0001606 xsd:string
0..*
 A method name is a name that denotes a plan specification (method). [Allotrope]
equipment name purl:result#AFR_0001723 xsd:string
0..*
 An equipment name is a written name refering to a device.
end time purl:result#AFR_0002423 xsd:dateTime
0..*
 A end time is a time that denotes the end of some process. [Allotrope]
name schema1:name xsd:string
0..*
 A name is a word or set of words by which a person, animal, place, or thing is known, addressed, or referred to.

Set Temperature Action

http://example.org/catplus/ontology/SetTemperatureAction

An action that sets the temperature of a plate or well.

cat:SetTemperatureActionunit:REV-PER-MINShapecat:Plateunit:DEG_CShapeallo-prop:AFX_0000211cat:hasPlatecat:temperatureShakercat:temperatureTumbleStirrer
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Property name URI Expected value Card. Description
Properties from Set Temperature Action
speed allo-prop:AFX_0000211 unit:REV-PER-MINShape
0..*
 Speed in revolutions per minute (RPM) is a measure of the frequency of rotation, specifically the number of full rotations completed in one minute around a fixed axis.
has Plate cat:hasPlate Plate
0..*
 The plate that is part of the batch
temperature shaker cat:temperatureShaker unit:DEG_CShape
0..*
 the temperature maintained by a device that combines mechanical agitation with precise temperature control, allowing samples to be mixed or incubated under specific thermal conditions.
temperature tumble stirrer cat:temperatureTumbleStirrer unit:DEG_CShape
0..*
 the specific temperature maintained by a device designed for mixing or agitating liquids, typically by using a rotating motion to create a tumbling effect.
Properties from Synthesis Action
has batch cat:hasBatch Batch
0..*
 refers to a specific batch instance
Properties from Action
event start time allo-prop:AFX_0000622 xsd:dateTime
0..*
 Point in time when an event starts.
sub equipment name cat:subEquipmentName xsd:string
0..*
 A sub equipment name is a written name refering to a sub category of equipment.
method name purl:result#AFR_0001606 xsd:string
0..*
 A method name is a name that denotes a plan specification (method). [Allotrope]
equipment name purl:result#AFR_0001723 xsd:string
0..*
 An equipment name is a written name refering to a device.
end time purl:result#AFR_0002423 xsd:dateTime
0..*
 A end time is a time that denotes the end of some process. [Allotrope]
name schema1:name xsd:string
0..*
 A name is a word or set of words by which a person, animal, place, or thing is known, addressed, or referred to.

Set Vacuum Action

http://example.org/catplus/ontology/SetVacuumAction

An action that sets the vacuum of a plate or well.

cat:SetVacuumActionunit:BarShapecat:Platecat:vacuumcat:hasPlate
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Property name URI Expected value Card. Description
Properties from Set Vacuum Action
has Plate cat:hasPlate Plate
0..*
 The plate that is part of the batch
vacuum cat:vacuum unit:BarShape
0..*
 the state of a gas at which its pressure in a vessel and therefore its particle density is lower than that of the ambient surrounding atmosphere or in which the pressure of the gas is lower than 300 mbar, i. e. lower than the pressure of the atmosphere on the Earth's surface.
Properties from Synthesis Action
has batch cat:hasBatch Batch
0..*
 refers to a specific batch instance
Properties from Action
event start time allo-prop:AFX_0000622 xsd:dateTime
0..*
 Point in time when an event starts.
sub equipment name cat:subEquipmentName xsd:string
0..*
 A sub equipment name is a written name refering to a sub category of equipment.
method name purl:result#AFR_0001606 xsd:string
0..*
 A method name is a name that denotes a plan specification (method). [Allotrope]
equipment name purl:result#AFR_0001723 xsd:string
0..*
 An equipment name is a written name refering to a device.
end time purl:result#AFR_0002423 xsd:dateTime
0..*
 A end time is a time that denotes the end of some process. [Allotrope]
name schema1:name xsd:string
0..*
 A name is a word or set of words by which a person, animal, place, or thing is known, addressed, or referred to.

Shake Bravo Action

http://example.org/catplus/ontology/ShakeBravoAction

An action that shakes a plate or well in a Bravo plate.

cat:ShakeBravoActionunit:DEG_CShapecat:Platecat:temperaturecat:hasPlate
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Property name URI Expected value Card. Description
Properties from Shake Bravo Action
has Plate cat:hasPlate Plate
0..*
 The plate that is part of the batch
temperature shaker cat:temperature unit:DEG_CShape
0..*
 the temperature maintained by a device that combines mechanical agitation with precise temperature control, allowing samples to be mixed or incubated under specific thermal conditions.
Properties from Bravo Action
order cat:order xsd:string
0..*
 The order of the action in the procedure.
prepares product cat:preparesProduct Unknown Sample
0..*
 A property to indicate which product gets prepared for analysis (for bravo)
peak identifier purl:result#AFR_0001164 xsd:string
0..*
 A peak identifier is an identifier that identifies a peak. [Allotrope]
Properties from Action
event start time allo-prop:AFX_0000622 xsd:dateTime
0..*
 Point in time when an event starts.
sub equipment name cat:subEquipmentName xsd:string
0..*
 A sub equipment name is a written name refering to a sub category of equipment.
method name purl:result#AFR_0001606 xsd:string
0..*
 A method name is a name that denotes a plan specification (method). [Allotrope]
equipment name purl:result#AFR_0001723 xsd:string
0..*
 An equipment name is a written name refering to a device.
end time purl:result#AFR_0002423 xsd:dateTime
0..*
 A end time is a time that denotes the end of some process. [Allotrope]
name schema1:name xsd:string
0..*
 A name is a word or set of words by which a person, animal, place, or thing is known, addressed, or referred to.

Shake Synth Action

http://example.org/catplus/ontology/ShakeSynthAction

An action that shakes a plate or well.

cat:ShakeSynthActionunit:DEG_CShapeunit:REV-PER-MINShapecat:Platecat:temperatureShakercat:temperatureTumbleStirrerallo-prop:AFX_0000211cat:hasPlate
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Property name URI Expected value Card. Description
Properties from Shake Synth Action
speed allo-prop:AFX_0000211 unit:REV-PER-MINShape
0..*
 Speed in revolutions per minute (RPM) is a measure of the frequency of rotation, specifically the number of full rotations completed in one minute around a fixed axis.
has Plate cat:hasPlate Plate
0..*
 The plate that is part of the batch
temperature shaker cat:temperatureShaker unit:DEG_CShape
0..*
 the temperature maintained by a device that combines mechanical agitation with precise temperature control, allowing samples to be mixed or incubated under specific thermal conditions.
temperature tumble stirrer cat:temperatureTumbleStirrer unit:DEG_CShape
0..*
 the specific temperature maintained by a device designed for mixing or agitating liquids, typically by using a rotating motion to create a tumbling effect.
Properties from Synthesis Action
has batch cat:hasBatch Batch
0..*
 refers to a specific batch instance
Properties from Action
event start time allo-prop:AFX_0000622 xsd:dateTime
0..*
 Point in time when an event starts.
sub equipment name cat:subEquipmentName xsd:string
0..*
 A sub equipment name is a written name refering to a sub category of equipment.
method name purl:result#AFR_0001606 xsd:string
0..*
 A method name is a name that denotes a plan specification (method). [Allotrope]
equipment name purl:result#AFR_0001723 xsd:string
0..*
 An equipment name is a written name refering to a device.
end time purl:result#AFR_0002423 xsd:dateTime
0..*
 A end time is a time that denotes the end of some process. [Allotrope]
name schema1:name xsd:string
0..*
 A name is a word or set of words by which a person, animal, place, or thing is known, addressed, or referred to.

Solvent

http://example.org/catplus/ontology/Solvent

A solvent is a substance that dissolves a solute, resulting in a solution.

  • Closed shape
cat:Solventcat:volumeobo:CHEBI_25367cat:hasChemical
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Property name URI Expected value Card. Description
has chemical cat:hasChemical molecule
0..*
 The chemical that is part of the sample
volume cat:volume
0..*
 The volume of the sample

Solvent Change Action

http://example.org/catplus/ontology/SolventChangeAction

A solvent that is selected to replace an existing one. This process involves considering the solvent's properties, compatibility with the analytes, and the analytical techniques employed, ensuring optimal performance and results in the analysis.

cat:SolventChangeActioncat:isSpmeProcess : xsd:booleanunit:MINShapecat:Cartridgecat:Wellcat:endingDurationcat:startDurationcat:hasCartridgecat:hasWell
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Property name URI Expected value Card. Description
Properties from Solvent Change Action
duration end interval cat:endingDuration unit:MINShape
0..*
 End duration in minutes
has cartridge cat:hasCartridge Cartridge
0..*
 The cartridge that is part of the sub action
has Well cat:hasWell Well
0..*
 A property to indicate the well something has
is SPME process cat:isSpmeProcess xsd:boolean
0..*
 Solid-phase microextraction (SPME) is a solvent-free sample preparation technique that involves the extraction of analytes from a sample into a solid phase, followed by the desorption of the analytes into a solvent for analysis.
duration start interval cat:startDuration unit:MINShape
0..*
 Start duration in minutes
Properties from Bravo Action
order cat:order xsd:string
0..*
 The order of the action in the procedure.
prepares product cat:preparesProduct Unknown Sample
0..*
 A property to indicate which product gets prepared for analysis (for bravo)
peak identifier purl:result#AFR_0001164 xsd:string
0..*
 A peak identifier is an identifier that identifies a peak. [Allotrope]
Properties from Action
event start time allo-prop:AFX_0000622 xsd:dateTime
0..*
 Point in time when an event starts.
sub equipment name cat:subEquipmentName xsd:string
0..*
 A sub equipment name is a written name refering to a sub category of equipment.
method name purl:result#AFR_0001606 xsd:string
0..*
 A method name is a name that denotes a plan specification (method). [Allotrope]
equipment name purl:result#AFR_0001723 xsd:string
0..*
 An equipment name is a written name refering to a device.
end time purl:result#AFR_0002423 xsd:dateTime
0..*
 A end time is a time that denotes the end of some process. [Allotrope]
name schema1:name xsd:string
0..*
 A name is a word or set of words by which a person, animal, place, or thing is known, addressed, or referred to.

Synthesis Action

http://example.org/catplus/ontology/SynthAction

A synthesis action is an action that is part of a synthesis procedure.

cat:SynthActioncat:Batchcat:hasBatch
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Property name URI Expected value Card. Description
Properties from Synthesis Action
has batch cat:hasBatch Batch
0..*
 refers to a specific batch instance
Properties from Action
event start time allo-prop:AFX_0000622 xsd:dateTime
0..*
 Point in time when an event starts.
sub equipment name cat:subEquipmentName xsd:string
0..*
 A sub equipment name is a written name refering to a sub category of equipment.
method name purl:result#AFR_0001606 xsd:string
0..*
 A method name is a name that denotes a plan specification (method). [Allotrope]
equipment name purl:result#AFR_0001723 xsd:string
0..*
 An equipment name is a written name refering to a device.
end time purl:result#AFR_0002423 xsd:dateTime
0..*
 A end time is a time that denotes the end of some process. [Allotrope]
name schema1:name xsd:string
0..*
 A name is a word or set of words by which a person, animal, place, or thing is known, addressed, or referred to.

Synthesis Add Action

http://example.org/catplus/ontology/SynthAddAction

An action that adds a chemical to a well in a synthesis plate.

cat:SynthAddActioncat:dispenseType : xsd:stringpurl:quality#AFQ_0000111qudt:quantitycat:Samplecat:Wellcat:Productunit:DEG_CShapeunit:REV-PER-MINShapecat:hasSamplecat:hasWellcat:producesProductcat:temperatureShakercat:temperatureTumbleStirrerallo-prop:AFX_0000211
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Property name URI Expected value Card. Description
Properties from Synthesis Add Action
speed allo-prop:AFX_0000211 unit:REV-PER-MINShape
0..*
 Speed in revolutions per minute (RPM) is a measure of the frequency of rotation, specifically the number of full rotations completed in one minute around a fixed axis.
dispense type cat:dispenseType xsd:string
0..*
 The method or mechanism used to deliver or dispense liquids or powders from one container to another, refered to mass or liquid
has Sample cat:hasSample Sample
0..*
 A property to indicate the sample something has
has Well cat:hasWell Well
0..*
 A property to indicate the well something has
produces product cat:producesProduct Unknown Sample
0..*
 A property to indicate the product that a synthesis step produces
temperature shaker cat:temperatureShaker unit:DEG_CShape
0..*
 the temperature maintained by a device that combines mechanical agitation with precise temperature control, allowing samples to be mixed or incubated under specific thermal conditions.
temperature tumble stirrer cat:temperatureTumbleStirrer unit:DEG_CShape
0..*
 the specific temperature maintained by a device designed for mixing or agitating liquids, typically by using a rotating motion to create a tumbling effect.
state of matter purl:quality#AFQ_0000111
0..*
 A state of matter is a quality of material that is one of the distinct forms in which matter can exist. Four states of matter are observable in everyday life: solid, liquid, gas, and plasma. Many other states are known to exist only in extreme situations, such as Bose-Einstein condensates, neutron-degenerate matter, and quark-gluon plasma, which only occur in situations of extreme cold, extreme density, and extremely high-energy color-charged matter respectively. [Wikipedia]
quantity qudt:quantity
0..*
 a property to relate an observable thing with a quantity (qudt:Quantity)
Properties from Synthesis Action
has batch cat:hasBatch Batch
0..*
 refers to a specific batch instance
Properties from Action
event start time allo-prop:AFX_0000622 xsd:dateTime
0..*
 Point in time when an event starts.
sub equipment name cat:subEquipmentName xsd:string
0..*
 A sub equipment name is a written name refering to a sub category of equipment.
method name purl:result#AFR_0001606 xsd:string
0..*
 A method name is a name that denotes a plan specification (method). [Allotrope]
equipment name purl:result#AFR_0001723 xsd:string
0..*
 An equipment name is a written name refering to a device.
end time purl:result#AFR_0002423 xsd:dateTime
0..*
 A end time is a time that denotes the end of some process. [Allotrope]
name schema1:name xsd:string
0..*
 A name is a word or set of words by which a person, animal, place, or thing is known, addressed, or referred to.

Three-Dimensional Mass Spectrum Data Cube

http://example.org/catplus/ontology/ThreeDimensionalMassSpectrumDataCube

A data structure representing a three-dimensional cube of mass spectrometry data, used to analyze molecular compositions and fragmentations across dimensions.

  • Closed shape
cat:ThreeDimensionalMassSpectrumDataCubeobo:IAO_0000009 : xsd:stringpurl:result#AFR_0000917 : xsd:stringcat:CubeStructureqb:structure
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Property name URI Expected value Card. Description
datum label obo:IAO_0000009 xsd:string
0..*
 A label is a symbol that is part of some other datum and is used to either partially define the denotation of that datum or to provide a means for identifying the datum as a member of the set of data with the same label [IAO]
identifier purl:result#AFR_0000917 xsd:string
0..*
 An identifier is a name that identifies (that is, labels the identity of) either a unique object or a unique class of objects, where the "object" or class may be an idea, physical [countable] object (or class thereof), or physical [uncountable] substance (or class thereof). [Wikipedia]
data cube qb:structure Cube Dataset
0..*
 Represents a collection of observations, possibly organized into various slices, conforming to some common dimensional structure. [QB]

Three-Dimensional Ultraviolet Spectrum Data Cube

http://example.org/catplus/ontology/ThreeDimensionalUltravioletSpectrumDataCube

A data structure representing a three-dimensional cube of ultraviolet spectral data, often used for analyzing spectroscopic information across multiple dimensions.

  • Closed shape
cat:ThreeDimensionalUltravioletSpectrumDataCubeobo:IAO_0000009 : xsd:stringpurl:result#AFR_0000917 : xsd:stringcat:CubeStructureqb:structure
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Property name URI Expected value Card. Description
datum label obo:IAO_0000009 xsd:string
0..*
 A label is a symbol that is part of some other datum and is used to either partially define the denotation of that datum or to provide a means for identifying the datum as a member of the set of data with the same label [IAO]
identifier purl:result#AFR_0000917 xsd:string
0..*
 An identifier is a name that identifies (that is, labels the identity of) either a unique object or a unique class of objects, where the "object" or class may be an idea, physical [countable] object (or class thereof), or physical [uncountable] substance (or class thereof). [Wikipedia]
data cube qb:structure Cube Dataset
0..*
 Represents a collection of observations, possibly organized into various slices, conforming to some common dimensional structure. [QB]

unit:BarShape

http://qudt.org/vocab/unit/BarShape
unit:BarShapequdt:unit = unit:Barqudt:unit = unit:Bar
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Property name URI Expected value Card. Description
unit qudt:unit unit:Bar
0..*
 A reference to the unit of measure of a quantity (variable or constant) of interest.
unit qudt:unit unit:Bar
0..*
 A reference to the unit of measure of a quantity (variable or constant) of interest.

unit:DEG_CShape

http://qudt.org/vocab/unit/DEG_CShape
unit:DEG_CShapequdt:unit = unit:DEG_Cqudt:unit = unit:DEG_Cqudt:unit = unit:DEG_C
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Property name URI Expected value Card. Description
unit qudt:unit unit:DEG_C
0..*
 A reference to the unit of measure of a quantity (variable or constant) of interest.
unit qudt:unit unit:DEG_C
0..*
 A reference to the unit of measure of a quantity (variable or constant) of interest.
unit qudt:unit unit:DEG_C
0..*
 A reference to the unit of measure of a quantity (variable or constant) of interest.

unit:GM-PER-MilliLShape

http://qudt.org/vocab/unit/GM-PER-MilliLShape
unit:GM-PER-MilliLShapequdt:unit = unit:GM-PER-MilliL
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Property name URI Expected value Card. Description
unit qudt:unit unit:GM-PER-MilliL
0..*
 A reference to the unit of measure of a quantity (variable or constant) of interest.

unit:GM-PER-MOLShape

http://qudt.org/vocab/unit/GM-PER-MOLShape
unit:GM-PER-MOLShapequdt:unit = unit:GM-PER-MOL
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Property name URI Expected value Card. Description
unit qudt:unit unit:GM-PER-MOL
0..*
 A reference to the unit of measure of a quantity (variable or constant) of interest.

unit:MINShape

http://qudt.org/vocab/unit/MINShape
unit:MINShapequdt:unit = unit:MINqudt:unit = unit:MINqudt:unit = unit:MINqudt:unit = unit:MINqudt:unit = unit:MIN
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Property name URI Expected value Card. Description
unit qudt:unit unit:MIN
0..*
 A reference to the unit of measure of a quantity (variable or constant) of interest.
unit qudt:unit unit:MIN
0..*
 A reference to the unit of measure of a quantity (variable or constant) of interest.
unit qudt:unit unit:MIN
0..*
 A reference to the unit of measure of a quantity (variable or constant) of interest.
unit qudt:unit unit:MIN
0..*
 A reference to the unit of measure of a quantity (variable or constant) of interest.
unit qudt:unit unit:MIN
0..*
 A reference to the unit of measure of a quantity (variable or constant) of interest.

unit:MOL-PER-LShape

http://qudt.org/vocab/unit/MOL-PER-LShape
unit:MOL-PER-LShapequdt:unit = unit:MOL-PER-L
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Property name URI Expected value Card. Description
unit qudt:unit unit:MOL-PER-L
0..*
 A reference to the unit of measure of a quantity (variable or constant) of interest.

unit:PERCENTShape

http://qudt.org/vocab/unit/PERCENTShape
unit:PERCENTShapequdt:unit = unit:PERCENTqudt:unit = unit:PERCENTqudt:unit = unit:PERCENT
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Property name URI Expected value Card. Description
unit qudt:unit unit:PERCENT
0..*
 A reference to the unit of measure of a quantity (variable or constant) of interest.
unit qudt:unit unit:PERCENT
0..*
 A reference to the unit of measure of a quantity (variable or constant) of interest.
unit qudt:unit unit:PERCENT
0..*
 A reference to the unit of measure of a quantity (variable or constant) of interest.

unit:REV-PER-MINShape

http://qudt.org/vocab/unit/REV-PER-MINShape
unit:REV-PER-MINShapequdt:unit = unit:REV-PER-MINqudt:unit = unit:REV-PER-MIN
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Property name URI Expected value Card. Description
unit qudt:unit unit:REV-PER-MIN
0..*
 A reference to the unit of measure of a quantity (variable or constant) of interest.
unit qudt:unit unit:REV-PER-MIN
0..*
 A reference to the unit of measure of a quantity (variable or constant) of interest.

Unknown Sample

http://example.org/catplus/ontology/Product

A chemical mixture where the chemical substances are unknown.

  • Closed shape
cat:Productpurl:identifier : xsd:string
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Property name URI Expected value Card. Description
identifier purl:identifier xsd:string
0..*
 An unambiguous reference to the resource within a given context.

UV-IR-NMR Peak

http://example.org/catplus/ontology/UV-IR-NMR-Peak

A peak identified in a UV, IR, or NMR spectrum, typically used for further analysis in experiments.

Property name URI Expected value Card. Description
Properties from UV-IR-NMR Peak
No specific properties
Properties from Peak
index purl:datacube-hdf-map#Index xsd:integer
0..*
 An index is part of index structure definition and defined for at least one dimension component of a data structure definition. [Allotrope]
Peak Height purl:result#AFR_0000948
0..*
 The distance between the peak maximum and the peak base, measured in a direction parallel to the axis representing the detector response resp. the measured quantity. [IUPAC Orange Book]
relative peak height purl:result#AFR_0000949 unit:PERCENTShape
0..*
 A peak facet that denotes the height of the peak relative to some other peak or summation of peaks. [Allotrope]
peak area purl:result#AFR_0001073 qudt-ext:MilliAbsorbanceUnitTimesSecondShape
0..*
 A peak facet that quantitates the area enclosed by a peak and the selected baseline. [Allotrope]
retention time purl:result#AFR_0001089 unit:MINShape
0..*
 Retention time is a chromatography peak facet that indicates the elapsed time between the injection of the sample and the maximum detector response attributed to the peak (analyte band). [Allotrope]
peak identifier purl:result#AFR_0001164 xsd:string
0..*
 A peak identifier is an identifier that identifies a peak. [Allotrope]
relative peak area purl:result#AFR_0001165 unit:PERCENTShape
0..*
 A peak facet that denotes the area of the peak relative to some other peak or summation of peaks. [Allotrope]
peak start purl:result#AFR_0001178 unit:MINShape
0..*
 A peak facet that denotes the first value of the abscissa that belongs to the peak. [Allotrope]
peak value at start purl:result#AFR_0001179
0..*
 A peak facet that denotes the first value of the ordinate that belongs to the peak. [Allotrope]
peak end purl:result#AFR_0001180 unit:MINShape
0..*
 A peak facet that denotes the last value of the abscissa that belongs to the peak. [Allotrope]
peak value at end purl:result#AFR_0001181
0..*
 A peak facet that denotes the last value of the ordinate that belongs to the peak. [Allotrope]

Well

http://example.org/catplus/ontology/Well

A well is a small container used to hold samples or reagents in an experiment.

  • Closed shape
cat:Wellpurl:result#AFR_0002240 : xsd:stringcat:Platecat:hasPlate
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Property name URI Expected value Card. Description
has Plate cat:hasPlate Plate
0..*
 The plate that is part of the batch
well location identifier purl:result#AFR_0002240 xsd:string
0..*
 A well location identifier is a local identifier that identifies the location of a well on the container submitted to the experiment in the scope of the container.