| ScanPolarity |
Scan polarity. |
no |
| DissolvingSubstance |
A liquid ChemicalSubstance that dissolves or that is capable of dissolving a ChemicalSubstance. |
no |
| IonizationType |
Type of ionization used in a mass spectrometer (e.g. ESI, MALDI, etc.) |
no |
| Resource |
See DCAT-AP specs:Resource |
no |
| Density |
A measure of the mass per unit volume of a substance. |
no |
| QualitativeAttribute |
A piece of information that is attributed to an Entity, Activity or AgenticEntity. |
no |
| ProvenanceStatement |
See DCAT-AP specs:ProvenanceStatement |
no |
| IUPACName |
A systematic name which is formulated according to the rules and recommendations for chemical nomenclature set out by the International Union of Pure and Applied Chemistry (IUPAC). |
no |
| Laboratory |
A facility that provides controlled conditions in which scientific or technological research, experiments, and measurement may be performed. |
no |
| Distribution |
See DCAT-AP specs:Distribution |
yes |
| SubstanceSample |
A MaterialSample derived from a chemical substance that is of interest in an analytical procedure. |
no |
| Frequency |
See DCAT-AP specs:Frequency |
no |
| Model |
Instrument model name not including the vendor's name. |
no |
| AnalysisSourceData |
Information that was evaluated within a DataAnalysis. |
no |
| PolymerSample |
A SubstanceSample derived from a Polymer. |
no |
| MaterialEntity |
A material is an Entity that has some portion of matter as proper part. |
no |
| Volume |
A measure of regions in three-dimensional space. |
no |
| Pressure |
|
no |
| DataAnalysis |
An Activity that evaluates the data produced by another Activity. |
no |
| MaterialMSSample |
A mass spectrometry sample of unknown composition (material) prepared for and investigated by Mass Spectrometry (MS). |
no |
| Activity |
See DCAT-AP specs:Activity |
yes |
| ChemicalEntity |
Any constitutionally or isotopically distinct atom, molecule, ion, ion pair, radical, radical ion, complex, conformer etc., identifiable as a separately distinguishable entity. |
no |
| Plan |
A piece of information that specifies how an activity has to be carried out by its agents including what kind of steps have to be taken and what kind of parameters have to be met/set. |
no |
| SupportiveEntity |
The supportive entities are supporting the main entities in the Application Profile. They are included in the Application Profile because they form the range of properties. |
no |
| Attribution |
See DCAT-AP specs:Attribution |
no |
| Any |
This abstract class is needed to create the union of Dataset, DatasetSeries, Catalogue and DataService for the range of the slot primary_topic. |
no |
| Mass |
The strength of a body's gravitational attraction to other bodies. |
no |
| Entity |
A physical, digital, conceptual, or other kind of thing with some fixed aspects; entities may be real or imaginary. |
yes |
| TimeInstant |
See DCAT-AP specs:TimeInstant |
no |
| RightsStatement |
See DCAT-AP specs:RightsStatement |
no |
| LicenseDocument |
See DCAT-AP specs:LicenseDocument |
no |
| Catalogue |
See DCAT-AP specs:Catalogue |
yes |
| ChecksumAlgorithm |
See DCAT-AP specs:ChecksumAlgorithm |
no |
| ScanWindowLowerLimit |
Scan window lower limit (MS:1000501), typically expressed in m/z. |
no |
| MolecularFormula |
A structure descriptor which identifies each constituent element by its chemical symbol and indicates the number of atoms of each element found in each discrete molecule of that compound. |
no |
| Reagent |
A ChemicalSubstance that is consumed or transformed in a ChemicalReaction. |
no |
| DataService |
See DCAT-AP specs:DataService |
yes |
| Catalyst |
A ChemicalSubstance or MaterialEntity that initiates or accelerates a ChemicalReaction without itself being affected. |
no |
| PeriodOfTime |
See DCAT-AP specs:PeriodOfTime |
no |
| MediaType |
See DCAT-AP specs:MediaType |
no |
| DatasetSeries |
See DCAT-AP specs:DatasetSeries |
yes |
| MolarEquivalent |
A dimensionless ratio that quantifies the stoichiometric proportion of a chemical substance relative to a reference substance in a chemical reaction. |
no |
| PercentageOfTotal |
A dimensionless ratio that quantifies the stoichiometric proportion of a chemical substance relative to a reference substance in a chemical reaction. |
no |
| MassSpectrometry |
A mass spectrometry (MS) assay for the analysis of samples using a mass spectrometer. |
no |
| AcquisitionMode |
The instrument setting specifying how to collect data determining which ions are detected, whether and how they are being fragmented and how their signals are recorded. |
no |
| MassSpectrometer |
A mass spectrometer used for the analysis of samples in mass spectrometry (MS). |
no |
| AmountOfSubstance |
The total amount of substance used in a ChemicalReaction. |
no |
| Policy |
See DCAT-AP specs:Policy |
no |
| ScanWindowUpperLimit |
Scan window upper limit (MS:1000500), typically expressed in m/z. |
no |
| SubstanceSampleCharacterization |
A DataGeneratingActivity that produces data about a SubstanceSample, such as a spectroscopic measurement, a physical property determination, or a combined measurement-and-analysis workflow. This is a coarse-grained convenience shape that does not distinguish between raw data acquisition and subsequent data processing or analysis. Domain-specific sub-profiles that need this distinction should define their own DataGeneratingActivity subclasses and use the DCAT-AP+ DataAnalysis chain to separate raw measurement from derived results. |
no |
| SMILES |
A structure descriptor that denotes a molecular structure as a graph and conforms to the SMILES format specification. |
no |
| InChi |
A structure descriptor which conforms to the InChI format specification. |
no |
| ChemicalProduct |
A chemical substance that is produced by a ChemicalReaction. |
no |
| StartingMaterial |
A ChemicalSubstance with that has a starting material role in a synthesis. |
no |
| Role |
See DCAT-AP specs:Role |
no |
| AgenticEntity |
An entity that is somehow responsible for an Activity to take place. |
no |
| Standard |
See DCAT-AP specs:Standard |
no |
| ChemicalReaction |
A process that leads to the transformation of one set of chemical substances to another and that is the subject matter of a DataGeneratingActivity. |
no |
| MolarMass |
A Mass (physical quality) that quantifies the mass of a homogeneous ChemicalSubstance containing 6.02 x 10^23 atoms or molecules. |
no |
| Device |
A material instrument that is designed to perform a function primarily by means of its mechanical or electrical nature. |
no |
| Concentration |
A QuantitativeAttribute of a ChemicalSubstance that represents the amount of a constituent divided by the volume of the mixture. |
no |
| MSSampleMeasurementDataset |
A dataset that is the result of a measurement of a MSSample using a MassSpectrometer. |
no |
| SubstanceSampleCharacterizationDataset |
A Dataset about a SubstanceSample that was produced by a SubstanceSampleCharacterization activity. This is a coarse-grained convenience shape that conflates measurement and analysis into a single data-generating activity. Domain-specific sub-profiles that need to distinguish raw measurement from post-processing or structure assignment should define their own Dataset subclasses, potentially using the DCAT-AP+ DataAnalysis/AnalysisDataset chain instead of reusing this class. |
no |
| SubstanceMSSample |
A mass spectrometry sample of known composition (substance) prepared for and investigated by Mass Spectrometry (MS). |
no |
| Yield |
A dimensionless physical quantity describing the fraction of a product B that is formed from a reactant A taking into account the stoichiometry. If A fully reacts to B without side-reactions, the yield of product B is 1 (or 100 %). |
no |
| AnalysisDataset |
A Dataset that was generated by an analysis of some previously generated data. For example, a dataset that contains the data of an assignment of a chemical structure to a sample based on the spectral data obtained from the sample is an AnalyticalDataset. |
no |
| ReactionMonitoringDataset |
A Dataset about a ChemicalReaction that was produced by a ReactionMonitoring activity. This is a coarse-grained convenience shape that conflates experimental documentation and analysis into a single data-generating activity. Domain-specific sub-profiles that need to distinguish reaction monitoring from subsequent data evaluation should define their own Dataset subclasses, potentially using the DCAT-AP+ DataAnalysis/AnalysisDataset chain instead of reusing this class. |
no |
| MaterialSample |
A Sample that was derived from a previous MaterialSample or some other kind of MaterialEntity. |
no |
| Document |
See DCAT-AP specs:Document |
no |
| DetectorType |
Type of detector used in a mass spectrometer (e.g. electron multiplier, microchannel plate). |
no |
| InChIKey |
|
no |
| Concept |
See DCAT-AP specs:Concept |
no |
| Identifier |
See DCAT-AP specs:Identifier |
no |
| EvaluatedActivity |
An activity or process that is being evaluated in a DataGeneratingActivity. |
no |
| LegalResource |
See DCAT-AP specs:LegalResource |
no |
| CatalogueRecord |
See DCAT-AP specs:CatalogueRecord |
yes |
| Dataset |
A collection of data, published or curated by a single agent, and available for access or download in one or more representations. |
yes |
| ConceptScheme |
See DCAT-AP specs:ConceptScheme |
no |
| Manufacturer |
A manufacturer that produces MS instruments and/or their parts |
no |
| MediaTypeOrExtent |
See DCAT-AP specs:MediaTypeOrExtent |
no |
| MassAnalyzerType |
Type of mass analyzer used in a mass spectrometer (e.g. quadrupole, time-of-flight, etc.) |
no |
| ReactionMonitoring |
A DataGeneratingActivity that produces data about a ChemicalReaction, such as reaction monitoring, experimental documentation, or a combined recording-and-evaluation workflow. This is a coarse-grained convenience shape that does not distinguish between raw experimental recording and subsequent data evaluation. Domain-specific sub-profiles that need this distinction should define their own DataGeneratingActivity subclasses and use the DCAT-AP+ DataAnalysis chain to separate raw data from derived results. |
no |
| MSSample |
Abstract base class for mass spectrometry samples, providing common slots such as solvent and injection volume. Concrete subclasses are SubstanceMSSample (known composition) and MaterialMSSample (unknown composition). |
no |
| Temperature |
A physical quantity that quantitatively expresses the attribute of hotness or coldness. |
no |
| Geometry |
See DCAT-AP specs:Geometry |
no |
| Surrounding |
The surrounding in which the dataset creating activity took place (e.g. a lab). |
no |
| PHValue |
|
no |
| LinguisticSystem |
See DCAT-AP specs:LinguisticSystem |
no |
| Atom |
An Entity constituting the smallest component of a chemical element having the chemical properties of the element. |
no |
| Reactor |
A reactor is a container for controlling a biological or chemical reaction or process. |
no |
| Software |
An instrument composed of a series of instructions that can be interpreted by or directly executed by a computer. |
no |
| DataGeneratingActivity |
An Activity (process) that has the objective to produce information (in form of a dataset) about another Activity or Entity. |
no |
| QuantitativeAttribute |
A quantifiable piece of information that is attributed to an Entity, Activity or AgenticEntity. |
no |
| EvaluatedEntity |
An Entity that is being evaluated in a DataGeneratingActivity. |
yes |