Justification of the indirect link with properties: Prediction does not have a Property identifier attribute.
Thus a molecular entry may contain a tag such as an InChI identifier, but this property is not formally discoverable.
However, there is a risk of identifier collision between property and descriptor registries (e.g. when they both assign Container identifiers as a sequence of integers) that has to be mitigated.
This view definition lists all available concepts together with their associated datatype and object properties in an XML-based document and allows the concept-specific declaration of view specific identifiers for each property, thus declaring their membership for the individual views.
For example, Parameter values and references cargos contain Compound identifiers, whereas Model PMML cargo contains Property and Descriptor identifiers (Figure 7, dashed arrows).
The Open Source spectral data identifiers and the properties and identifiers of the chemical structures which they represent are drawn from the ChemSpider database[25] using freely available web services provided by ChemSpider.
Currently, the online databases KEGG [9, 10], PubChem [7] or ChemSpider [8] can be used with MetFrag2.2, as well as offline databases in the form of a structure data file (SDF) or, new to MetFrag2.2, a CSV file that contains structures in the form of InChIs [40] together with their identifiers and other properties.
The system also provides full-text search for many types of data and documents, plus "study-aware" search for relevant concepts, particularly participant identifiers and study properties.
The Model type specifies one attribute: ▪ Property Id is the identifier of the Property.
The name attribute of every DataField element must be a valid Property or Descriptor identifier.
Metadata group and attributes can be named after terms selected from an ontology, storing the corresponding Uniform Resource Identifier (URI) in a specific property.
