| 自由软件R及其在化学中的应用 |
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| 引用本文： | 郭文平,李炳瑞.自由软件R及其在化学中的应用[J].化学通报,2006,69(5):388-392. |
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| 作者姓名： | 郭文平 李炳瑞 |
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| 作者单位： | 兰州大学化学化工学院 兰州730000 |
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| 摘 要： | 论述了在科学研究领域中推广自由软件的重要性,并就其中的典型代表———统计处理软件R在化学领域中的应用列举了三个实例:分子动力学数据的统计分析、物理化学实验数据处理及碳纳米管分子模型的构建,给出了详细操作步骤。除文中列举的实例外,R还可被应用于化学模式识别、图形制作等领域,是化学工作者处理实际问题的一大利器。
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| 关 键 词： | 自由软件 R程序 非线性回归 碳纳米管 |
| 收稿时间： | 2005-09-22 |
| 修稿时间： | 2005-09-222006-01-17 |
The Free Software R and its Application in Chemistry |
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| Guo Wenping,Li Bingrui.The Free Software R and its Application in Chemistry[J].Chemistry,2006,69(5):388-392. |
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| Authors: | Guo Wenping Li Bingrui |
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| Institution: | College of Chemistry and Chemical Engineering, L,anzhou University, L,anzhou 730000 |
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| Abstract: | The importance of spreading free software in academic area is stressed. As free software, R has a wide range of application. In this article, three different types of usage of R in chemistry are listed in detail, which are molecular dynamics data statistics, physical chemistry experimental data analysis and carbon nanotube construction. Besides these, R can also do a good job in pattern recognition, graphical techniques and so on, become a valuable tool for chemists. |
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| Keywords: | Free software R software Non-linear regression Carbon nanotube |
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