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