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PolyDAT: A Generic Data Schema for Polymer Characterization.

Publication ,  Journal Article
Lin, T-S; Rebello, NJ; Beech, HK; Wang, Z; El-Zaatari, B; Lundberg, DJ; Johnson, JA; Kalow, JA; Craig, SL; Olsen, BD
Published in: Journal of chemical information and modeling
March 2021

Polymers are stochastic materials that represent distributions of different molecules. In general, to quantify the distribution, polymer researchers rely on a series of chemical characterizations that each reveal partial information on the distribution. However, in practice, the exact set of characterizations that are carried out, as well as how the characterization data are aggregated and reported, is largely nonstandard across the polymer community. This scenario makes polymer characterization data highly disparate, thereby significantly slowing down the development of polymer informatics. In this work, a proposal on how structural characterization data can be organized is presented. To ensure that the system can apply universally across the entire polymer community, the proposed schema, PolyDAT, is designed to embody a minimal congruent set of vocabulary that is common across different domains. Unlike most chemical schemas, where only data pertinent to the species of interest are included, PolyDAT deploys a multi-species reaction network construct, in which every characterization on relevant species is collected to provide the most comprehensive profile on the polymer species of interest. Instead of maintaining a comprehensive list of available characterization techniques, PolyDAT provides a handful of generic templates, which align closely with experimental conventions and cover most types of common characterization techniques. This allows flexibility for the development and inclusion of new measurement methods. By providing a standard format to digitalize data, PolyDAT serves not only as an extension to BigSMILES that provides the necessary quantitative information but also as a standard channel for researchers to share polymer characterization data.

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Published In

Journal of chemical information and modeling

DOI

EISSN

1549-960X

ISSN

1549-9596

Publication Date

March 2021

Volume

61

Issue

3

Start / End Page

1150 / 1163

Related Subject Headings

  • Polymers
  • Medicinal & Biomolecular Chemistry
  • 3407 Theoretical and computational chemistry
  • 3404 Medicinal and biomolecular chemistry
  • 0802 Computation Theory and Mathematics
  • 0307 Theoretical and Computational Chemistry
  • 0304 Medicinal and Biomolecular Chemistry
 

Citation

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Lin, T.-S., Rebello, N. J., Beech, H. K., Wang, Z., El-Zaatari, B., Lundberg, D. J., … Olsen, B. D. (2021). PolyDAT: A Generic Data Schema for Polymer Characterization. Journal of Chemical Information and Modeling, 61(3), 1150–1163. https://doi.org/10.1021/acs.jcim.1c00028
Lin, Tzyy-Shyang, Nathan J. Rebello, Haley K. Beech, Zi Wang, Bassil El-Zaatari, David J. Lundberg, Jeremiah A. Johnson, Julia A. Kalow, Stephen L. Craig, and Bradley D. Olsen. “PolyDAT: A Generic Data Schema for Polymer Characterization.Journal of Chemical Information and Modeling 61, no. 3 (March 2021): 1150–63. https://doi.org/10.1021/acs.jcim.1c00028.
Lin T-S, Rebello NJ, Beech HK, Wang Z, El-Zaatari B, Lundberg DJ, et al. PolyDAT: A Generic Data Schema for Polymer Characterization. Journal of chemical information and modeling. 2021 Mar;61(3):1150–63.
Lin, Tzyy-Shyang, et al. “PolyDAT: A Generic Data Schema for Polymer Characterization.Journal of Chemical Information and Modeling, vol. 61, no. 3, Mar. 2021, pp. 1150–63. Epmc, doi:10.1021/acs.jcim.1c00028.
Lin T-S, Rebello NJ, Beech HK, Wang Z, El-Zaatari B, Lundberg DJ, Johnson JA, Kalow JA, Craig SL, Olsen BD. PolyDAT: A Generic Data Schema for Polymer Characterization. Journal of chemical information and modeling. 2021 Mar;61(3):1150–1163.
Journal cover image

Published In

Journal of chemical information and modeling

DOI

EISSN

1549-960X

ISSN

1549-9596

Publication Date

March 2021

Volume

61

Issue

3

Start / End Page

1150 / 1163

Related Subject Headings

  • Polymers
  • Medicinal & Biomolecular Chemistry
  • 3407 Theoretical and computational chemistry
  • 3404 Medicinal and biomolecular chemistry
  • 0802 Computation Theory and Mathematics
  • 0307 Theoretical and Computational Chemistry
  • 0304 Medicinal and Biomolecular Chemistry