Volume 27, Issue 66 p. 16347-16353
Full Paper

Failure-Experiment-Supported Optimization of Poorly Reproducible Synthetic Conditions for Novel Lanthanide Metal-Organic Frameworks with Two-Dimensional Secondary Building Units**

Yu Kitamura

Yu Kitamura

Department of Chemistry, School of Science and Technology, Kwansei Gakuin University, 2-1 Gakuen, Sanda, Hyogo, 669-1337 Japan

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Emi Terado

Emi Terado

Department of Chemistry, School of Science and Technology, Kwansei Gakuin University, 2-1 Gakuen, Sanda, Hyogo, 669-1337 Japan

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Zechen Zhang

Zechen Zhang

Department of Nanotechnology for Sustainable Energy School of Science and Technology, Kwansei Gakuin University, 2-1 Gakuen, Sanda, Hyogo, 669-1337 Japan

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Prof. Hirofumi Yoshikawa

Prof. Hirofumi Yoshikawa

Department of Nanotechnology for Sustainable Energy School of Science and Technology, Kwansei Gakuin University, 2-1 Gakuen, Sanda, Hyogo, 669-1337 Japan

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Dr. Tomoko Inose

Dr. Tomoko Inose

Research Institute for Electronic Science (RIES), Hokkaido University North 20 West 10, Kita Ward Sapporo, Hokkaido, 001-0020 Japan

Institute for Integrated Cell-Material Sciences (WPI-iCeMS), Kyoto University, Yoshida, Sakyo-ku, Kyoto, 606-8501 Japan

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Prof. Hiroshi Uji-i

Prof. Hiroshi Uji-i

Research Institute for Electronic Science (RIES), Hokkaido University North 20 West 10, Kita Ward Sapporo, Hokkaido, 001-0020 Japan

Institute for Integrated Cell-Material Sciences (WPI-iCeMS), Kyoto University, Yoshida, Sakyo-ku, Kyoto, 606-8501 Japan

Department of Chemistry, Katholieke Universiteit Leuven, Celestijnenlaan 200F, Heverlee, 3001 Belgium

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Prof. Masaharu Tanimizu

Prof. Masaharu Tanimizu

Department of Applied Chemistry for Environment School of Science and Technology, Kwansei Gakuin University, 2-1 Gakuen, Sanda, Hyogo, 669-1337 Japan

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Prof. Akihiro Inokuchi

Prof. Akihiro Inokuchi

Department of Informatics School of Science and Technology, Kwansei Gakuin University, 2-1 Gakuen, Sanda, Hyogo, 669-1337 Japan

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Dr. Yoshinobu Kamakura

Dr. Yoshinobu Kamakura

Department of Chemistry, School of Science and Technology, Kwansei Gakuin University, 2-1 Gakuen, Sanda, Hyogo, 669-1337 Japan

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Prof. Daisuke Tanaka

Corresponding Author

Prof. Daisuke Tanaka

Department of Chemistry, School of Science and Technology, Kwansei Gakuin University, 2-1 Gakuen, Sanda, Hyogo, 669-1337 Japan

JST PRESTO, 2-1 Gakuen, Sanda, Hyogo, 669-1337 Japan

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First published: 08 October 2021
Citations: 5
**

A previous version of this manuscript has been deposited on a preprint server (https://doi.org/10.26434/chemrxiv.13490925).

Graphical Abstract

Synthesis analysis: A series of novel metal–organic frameworks with lanthanide double-layer-based inorganic subnetworks (KGF-3) has been synthesized assisted by machine learning. The synthetic conditions were successfully optimized by extracting the dominant factors for KGF-3 synthesis by using two machine-learning techniques; cluster analysis and decision-tree analysis. KGF-3 possesses unique hydrophilic pores, and impedance measurements demonstrated good proton conductivities at high temperature (363 K) and a relative humidity of 95 % RH.

Abstract

Novel metal–organic frameworks containing lanthanide double-layer-based secondary building units (KGF-3) were synthesized by using machine learning (ML). Isolating pure KGF-3 was challenging, and the synthesis was not reproducible because impurity phases were frequently obtained under the same synthetic conditions. Thus, dominant factors for the synthesis of KGF-3 were identified, and its synthetic conditions were optimized by using two ML techniques. Cluster analysis was used to classify the obtained powder X-ray diffractometry patterns of the products and thus automatically determine whether the experiments were successful. Decision-tree analysis was used to visualize the experimental results, after extracting factors that mainly affected the synthetic reproducibility. Water-adsorption isotherms revealed that KGF-3 possesses unique hydrophilic pores. 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 relative humidity of 95 % RH.

Conflict of interest

The authors declare no conflict of interest.