结合Python的分析化学参数提取自动化

Journal of Jilin University Science Edition

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Automation of Parameter Extraction in Analytical Chemistry Combined with Python

WANG Haiyan^1,2, CUI Wenchao^1, LI Chuang^1, MA Hailong^3

1. College of Computer, Jilin Normal University, Siping 136000, Jilin Province, China; 2. Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, China;3. Rui Man Intelligent Equipment Co., Ltd, Shenzhen 518057, Guangdong Province, China

Received:2017-07-28 Online:2018-07-26 Published:2018-07-31
Contact: WANG Haiyan E-mail:jlsdwhy_0820@sina.cn

Abstract

Abstract: Aiming at the problem of low efficiency of parameter extraction in theoretical chemistry, with the help of list generation technique and thread simulation technique in Python, we proposed a Wfn^auto algorithm and used the proposed algorithm to test some typical wfn files. The test results show that the Wfnauto algorithm can significantly improve the efficiency of parameter extraction in analytical chemistry.

Key words: analytical chemistry, Python, automation, parameter

CLC Number:

TP31

WANG Haiyan, CUI Wenchao, LI Chuang, MA Hailong. Automation of Parameter Extraction in Analytical Chemistry Combined with Python[J].Journal of Jilin University Science Edition, 2018, 56(4): 969-972.

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Automation of Parameter Extraction in Analytical Chemistry Combined with Python

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