University Chemistry ›› 2019, Vol. 34 ›› Issue (9): 125-134.doi: 10.3866/PKU.DXHX201903032

• Future Chemist • Previous Articles    

Big Data Analysis of Structures of Rare-Earth Coordination Compounds

Junzhong XIE,Junhao DU,Jiawei HE,Haoran HU,Chenxi SHEN,Jiang BIAN*()   

  • Received:2019-03-31 Accepted:2019-05-08 Published:2019-06-05
  • Contact: Jiang BIAN E-mail:bj@pku.edu.cn

Abstract:

Element chemistry is a highly empirical subject, and descriptive or enumerative methods depicting the nature of elements can be seen in textbooks and publications. In the Scifinder database, millions of new compounds found every year considerably enhance the understanding of element chemistry. With the rapid development of Big Data and Artificial Intelligence, the chemists' long-term experimental experience and intuition, though precious, fail to meet the demand of molecular properties for the material and molecule design in efficiency. Massive data sources in the database provides a brand-new opportunity to discover new rules. We apply big-data methods to analyze the structural properties of the rare-earth coordination compounds, by gathering statistics from the Cambridge Structural Database System and classifying the entries quantitatively. We also give the general rules by analyzing the data and some representative examples. Based on the results and the problems in research, we summarize and outlook the application of big-data in chemistry.

Key words: Big data, Statistics, Rare-earth compound, Coordination number, Coordination geometry structure

MSC2000: 

  • G64