Representing chemical data in standard ways can be challenging but representing polymers adds a whole new level of complexity.<br/> The Cambridge Structural Database (CSD) is a data repository of over one million experimental crystal structures. Each entry in the CSD undergoes extensive curation and every underlying data set is enhanced with descriptive metadata, as well as 2D and 3D representations to ensure that the data is as discoverable and re-usable as possible so that researchers can gain new insights from this wealth of data. Polymers now account for over 10% of the structures in the CSD but the proportion of time we spend curating this type of structure is significantly more. With so many polymers in the database we have developed standard processes in terms of chemical representation and nomenclature as well as search strategies to enable users to locate and learn from this data.<br/>This talk will highlight our current efforts to represent polymers consistently within the CSD and how our tactics compare and translate to other data resources. We will detail some of the challenges we face, how standards have evolved over the 50 plus years since the database was first established and what we can learn from our experiences. Finally, as we enter the second century of macromolecular science we will explore future opportunities for evolving how polymers can be represented in a domain specific resource like the CSD.

Challenging polymers: From the perspective of a structural database

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.