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

Herein, we propose a machine-readable knowledge representation of PoLyInfo, the polymer database of National Institute for Materials Science (NIMS) of Japan with more than half a million data points. Through the use of the Shape Expressions (ShEx) language, PoLyInfo was made entirely machine-readable, allowing the formulation of polymer chemistry concepts. In particular, the following tasks were accomplished: (1) the relationships between homopolymer – copolymer – polymer blends were described at the molecular level, replicating the essential data management of PoLyInfo; (2) the relationships between composites, compounds, and neat resins were formulated, and the positions of additives, such as fillers, were clarified; (3) the synthesis process was made machine-readable, and the roles of materials, such as catalysts and initiators, were described according to international standards; (4) a post-synthesis forming process was formulated, and its relationship with the final polymer sample was concretized; and (5) all properties in PoLyInfo were modeled and semantically related to the measurement conditions.