ChemRxiv
These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
1/1
4 files

Failure-experiment-supported optimization of poorly reproducible synthetic conditions for novel lanthanide metal-organic frameworks with two-dimensional secondary building units

preprint
revised on 07.04.2021, 08:48 and posted on 07.04.2021, 11:00 by Yu Kitamura, Emi Terado, Zechen Zhang, Hirofumi Yoshikawa, Tomoko Inose, Hiroshi Uji-i, Masaharu Tanimizu, Akihiro Inokuchi, Yoshinobu Kamakura, Daisuke Tanaka
A series of novel metal organic frameworks with lanthanide double-layer-based inorganic subnetworks (KGF-3) was synthesized assisted by machine learning. Pure KGF-3 was difficult to isolate in the initial screening experiments. The synthetic conditions were successfully optimized by extracting the dominant factors for KGF-3 synthesis using two machine-learning techniques. Cluster analysis was used to classify the obtained PXRD patterns of the products and to decide automatically whether the experiments were successful or had failed. Decision tree analysis was used to visualize the experimental results, with the factors that mainly affected the synthetic reproducibility being extracted. The water adsorption isotherm revealed that KGF-3 possesses unique hydrophilic pores, and impedance measurements demonstrated good proton conductivities (σ = 5.2 × 10−4 S cm−1 for KGF-3(Y)) at a high temperature (363 K) and high relative humidity (95%).

Funding

Search for innovative solar cell materials by integrating high-throughput synthesis / evaluation system and machine learning

Japan Science and Technology Agency

Find out more...

Creation of Metal-Organic Frameworks with Periodic Low-Dimensional Semiconductor Structures

Japan Society for the Promotion of Science

Find out more...

Learning pharmacological activity prediction models from different compound databases

Japan Society for the Promotion of Science

Find out more...

Development of new functions of soft crystal using solid-state electrochemical reaction

Japan Society for the Promotion of Science

Find out more...

Creation of porous carbon based on geometric structure and development of electrode characteristics

Japan Society for the Promotion of Science

Find out more...

JPMJPR17NA

History

Email Address of Submitting Author

dtanaka@kwansei.ac.jp

Institution

Kwansei Gakuin University

Country

Japan

ORCID For Submitting Author

0000-0002-7469-0265

Declaration of Conflict of Interest

No conflict of interest

Exports