NIMS polymer database PoLyInfo (II): machine-readable standardization of polymer knowledge expression

Figures & data

Figure 1. Machine-readable data architecture of PoLyInfo. Namespace groups are arranged radially around the polymer sample.

Table 1. (a) Predicates that make RDF objects into polymer samples and (b) those that make subjects.

(a)
Item #	Predicate for object	Label	Triples	Object type	Number of type
1	sio:SIO_000008	has attribute	1453968	pli:HighOrderStructure, pli:GlassTransitionTemperature, and the other properties in PoLyInfo.	104
2	obo:BFO_0000051	has part	272989	pli:PolymerSample, obo:CHEBI_60027 (polymer) obo:CHEBI_23367 (molecular entity), pli:Material, pli:Polymer, obo:CHEBI_33839 (macromolecule)	6
3	sio:SIO_000228	has role	130349	pli:Product, pli:Component, pli:Dissolved	3
(b)
Item #	Property for subject		Triples	Subject type	Number of type
1	obo:OBI_0000299	has specified output	260165	pli:MoldingTreating, pli:Molding, pli:Uniformization	3
2	obo:BFO_0000051	has part	49355	pli:PolymerSample, obo:CHEBI_60027 (polymer)	2

Figure 2. Integrated search schemes. (a) Example of ID linkage description with PubChem in PoLyInfoRDF. (b) SPARQL query to retrieve canonical SMILES from PubChemRDF.

Figure 3. Schematic diagram of various PoLyInfo services via GUI, API, and RDF.

Figure 4. Folder tree structure of published ShEx files at https://doi.org/10.48505/nims.4415.

Figure 5. Key portions of (a) Homopolymer.shex, (b) Copolymer.shex, and (c) Blend.shex.

Figure 6. Recursive management of polymer components in polymer blend. An example for polyethene//polyethene//poly[ethylene-co-(hex-1-ene)] (BDID BD000003).

Figure 7. ShEx for relationship between polymer sample (pli:PolymerSample) and polymer (pli:Polymer) in PoLyInfo.

Figure 8. ShEx for polymerization information using product and catalyst roles.

Figure 9. ShEx for higher-order structuring. An example for molding.

Figure 10. ShEx for polymer properties. RDF linkage of (a) property-datum and (b) measurement-datum. (c) Content details of datum.