Text-mined dataset of inorganic materials synthesis recipes.

Research paper by Olga O Kononova, Haoyan H Huo, Tanjin T He, Ziqin Z Rong, Tiago T Botari, Wenhao W Sun, Vahe V Tshitoyan, Gerbrand G Ceder

Indexed on: 04 Mar '21Published on: 17 Oct '19Published in: Scientific Data


Materials discovery has become significantly facilitated and accelerated by high-throughput ab-initio computations. This ability to rapidly design interesting novel compounds has displaced the materials innovation bottleneck to the development of synthesis routes for the desired material. As there is no a fundamental theory for materials synthesis, one might attempt a data-driven approach for predicting inorganic materials synthesis, but this is impeded by the lack of a comprehensive database containing synthesis processes. To overcome this limitation, we have generated a dataset of "codified recipes" for solid-state synthesis automatically extracted from scientific publications. The dataset consists of 19,488 synthesis entries retrieved from 53,538 solid-state synthesis paragraphs by using text mining and natural language processing approaches. Every entry contains information about target material, starting compounds, operations used and their conditions, as well as the balanced chemical equation of the synthesis reaction. The dataset is publicly available and can be used for data mining of various aspects of inorganic materials synthesis.