| Volume |
A measure of regions in three-dimensional space. |
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 |
| Activity |
See DCAT-AP specs:Activity |
no |
| EvaluatedActivity |
An activity or process that is being evaluated in a DataGeneratingActivity. |
no |
| InChi |
A structure descriptor which conforms to the InChI format specification. |
no |
| StartingMaterial |
A ChemicalSubstance with that has a starting material role in a synthesis. |
no |
| Pressure |
|
no |
| DataGeneratingActivity |
An Activity (process) that has the objective to produce information (in form of a dataset) about another Activity or Entity. |
no |
| QualitativeAttribute |
A piece of information that is attributed to an Entity, Activity or AgenticEntity. |
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 |
| MolarEquivalent |
A dimensionless ratio that quantifies the stoichiometric proportion of a chemical substance relative to a reference substance in a chemical reaction. |
no |
| Surrounding |
The surrounding in which the dataset creating activity took place (e.g. a lab). |
no |
| SubstanceSample |
A MaterialSample derived from a chemical substance that is of interest in an analytical procedure. |
no |
| Entity |
A physical, digital, conceptual, or other kind of thing with some fixed aspects; entities may be real or imaginary. |
no |
| Device |
A material instrument that is designed to perform a function primarily by means of its mechanical or electrical nature. |
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 |
| InChIKey |
|
no |
| AmountOfSubstance |
The total amount of substance used in a ChemicalReaction. |
no |
| MassAnalyzerType |
Type of mass analyzer used in a mass spectrometer (e.g. quadrupole, time-of-flight, etc.) |
no |
| Reactor |
A reactor is a container for controlling a biological or chemical reaction or process. |
no |
| Manufacturer |
A manufacturer that produces MS instruments and/or their parts |
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 |
| ScanPolarity |
Scan polarity. |
no |
| Atom |
An Entity constituting the smallest component of a chemical element having the chemical properties of the element. |
no |
| Laboratory |
A facility that provides controlled conditions in which scientific or technological research, experiments, and measurement may be performed. |
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 |
| IonizationType |
Type of ionization used in a mass spectrometer (e.g. ESI, MALDI, etc.) |
no |
| ChemicalProduct |
A chemical substance that is produced by a ChemicalReaction. |
no |
| SubstanceMSSample |
A mass spectrometry sample of known composition (substance) prepared for and investigated by Mass Spectrometry (MS). |
no |
| MolarMass |
A Mass (physical quality) that quantifies the mass of a homogeneous ChemicalSubstance containing 6.02 x 10^23 atoms or molecules. |
no |
| Concentration |
A QuantitativeAttribute of a ChemicalSubstance that represents the amount of a constituent divided by the volume of the mixture. |
no |
| MassSpectrometry |
A mass spectrometry (MS) assay for the analysis of samples using a mass spectrometer. |
no |
| ChemicalEntity |
Any constitutionally or isotopically distinct atom, molecule, ion, ion pair, radical, radical ion, complex, conformer etc., identifiable as a separately distinguishable entity. |
no |
| EvaluatedEntity |
An Entity that is being evaluated in a DataGeneratingActivity. |
no |
| Agent |
See DCAT-AP specs:Agent |
yes |
| SMILES |
A structure descriptor that denotes a molecular structure as a graph and conforms to the SMILES format specification. |
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 |
| MSSampleMeasurementDataset |
A dataset that is the result of a measurement of a MSSample using a MassSpectrometer. |
no |
| Density |
A measure of the mass per unit volume of a substance. |
no |
| PHValue |
|
no |
| ScanWindowLowerLimit |
Scan window lower limit (MS:1000501), typically expressed in m/z. |
no |
| DissolvingSubstance |
A liquid ChemicalSubstance that dissolves or that is capable of dissolving a ChemicalSubstance. |
no |
| AnalysisSourceData |
Information that was evaluated within a DataAnalysis. |
no |
| QuantitativeAttribute |
A quantifiable piece of information that is attributed to an Entity, Activity or AgenticEntity. |
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 |
| Software |
An instrument composed of a series of instructions that can be interpreted by or directly executed by a computer. |
no |
| Model |
Instrument model name not including the vendor's name. |
no |
| DataAnalysis |
An Activity that evaluates the data produced by another Activity. |
no |
| Temperature |
A physical quantity that quantitatively expresses the attribute of hotness or coldness. |
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 |
| PolymerSample |
A SubstanceSample derived from a Polymer. |
no |
| MassSpectrometer |
A mass spectrometer used for the analysis of samples in mass spectrometry (MS). |
no |
| AgenticEntity |
An entity that is somehow responsible for an Activity to take place. |
no |
| DetectorType |
Type of detector used in a mass spectrometer (e.g. electron multiplier, microchannel plate). |
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 |
| Catalyst |
A ChemicalSubstance or MaterialEntity that initiates or accelerates a ChemicalReaction without itself being affected. |
no |
| MaterialMSSample |
A mass spectrometry sample of unknown composition (material) prepared for and investigated by Mass Spectrometry (MS). |
no |
| MaterialSample |
A Sample that was derived from a previous MaterialSample or some other kind of MaterialEntity. |
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 |
| Mass |
The strength of a body's gravitational attraction to other bodies. |
no |
| Dataset |
A collection of data, published or curated by a single agent, and available for access or download in one or more representations. |
yes |
| 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 |
| ScanWindowUpperLimit |
Scan window upper limit (MS:1000500), typically expressed in m/z. |
no |
| ClassifierMixin |
A mixin with which an entity of this schema can be classified via an additional rdf:type or dcterms:type assertion. |
yes |
| PercentageOfTotal |
A dimensionless ratio that quantifies the stoichiometric proportion of a chemical substance relative to a reference substance in a chemical reaction. |
no |
| MaterialEntity |
A material is an Entity that has some portion of matter as proper part. |
no |
| Reagent |
A ChemicalSubstance that is consumed or transformed in a ChemicalReaction. |
no |
| LicenseDocument |
See DCAT-AP specs:LicenseDocument |
yes |
| 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 |