The Materials Provenance Store

Journal Article · 05 April 2023 · Scientific Data

DOI: https://doi.org/10.1038/s41597-023-02107-0 · OSTI ID:1968648

Statt, Michael J. ; Rohr, Brian A.; Guevarra, Dan ; Suram, Santosh K. ; Morrell, Thomas E. ; Gregoire, John M.

Abstract We present a database resulting from high throughput experimentation, primarily on metal oxide solid state materials. The central relational database, the Materials Provenance Store (MPS), manages the metadata and experimental provenance from acquisition of raw materials, through synthesis, to a broad range of materials characterization techniques. Given the primary research goal of materials discovery of solar fuels materials, many of the characterization experiments involve electrochemistry, along with optical, structural, and compositional characterizations. The MPS is populated with all information required for executing common data queries, which typically do not involve direct query of raw data. The result is a database file that can be distributed to users so that they can independently execute queries and subsequently download the data of interest. We propose this strategy as an approach to manage the highly heterogeneous and distributed data that arises from materials science experiments, as demonstrated by the management of over 30 million experiments run on over 12 million samples in the present MPS release.

• Research Organization: California Institute of Technology (CalTech), Pasadena, CA (United States); Stanford Univ., CA (United States)
• Sponsoring Organization: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Grant/Contract Number: AC02-76SF00515; SC0004993; SC0021266
• OSTI ID: 1968648
• Journal Information: Scientific Data, Journal Name: Scientific Data Journal Issue: 1 Vol. 10; ISSN 2052-4463
• Publisher: Nature Publishing GroupCopyright Statement
• Country of Publication: United Kingdom
• Language: English