Rational Design and Synthesis Aided by Data Mining(Ⅰ)──Microporous Aluminophosphates with Specified Structure

Chem. J. Chinese Universities ›› 2003, Vol. 24 ›› Issue (6): 949.

Rational Design and Synthesis Aided by Data Mining(Ⅰ)──Microporous Aluminophosphates with Specified Structure

LIU Xiao-Dong¹, XU Yi-Hua¹, YU Ji-Hong¹, LI Yi¹, ZENG Wei¹, CHEN Chao¹, LI Ji-Yang¹, PANG Wen-Qin¹, XU Ru-Ren¹, XU Ying²

1. State Key Laboratory of Inorganic Synthesis and Preparative Chemistry, Jilin University, Changchun 130023, China;
2. Protein Informatics Group Life Science Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831-6480, USA

Received:2002-09-18 Online:2003-06-24 Published:2003-06-24

Abstract

Abstract: This work presents the data mining research on the synthesis database of microporous aluminophosphates through decision tree. The results show that the organic amine templates play an important role in the formation of a specified framework. The analysis of decision tree rules presents the defined synthesis conditions for microporous aluminophosphates. We predict the suitable templates for the formation of aluminophosphates with 12-membered ring channel structure in theory. Parts of our results have been supported by computational simulations and further proven by the experiment.

Key words: Data mining, Decision tree, Microporous aluminophosphates, Rational synthesis, Template

CLC Number:

O613.62

TrendMD:

LIU Xiao-Dong, XU Yi-Hua, YU Ji-Hong, LI Yi, ZENG Wei, CHEN Chao, LI Ji-Yang, PANG Wen-Qin, XU Ru-Ren, XU Ying . Rational Design and Synthesis Aided by Data Mining(Ⅰ)──Microporous Aluminophosphates with Specified Structure[J]. Chem. J. Chinese Universities, 2003, 24(6): 949.

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Rational Design and Synthesis Aided by Data Mining(Ⅰ)──Microporous Aluminophosphates with Specified Structure

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