| 结构描述符正交化及典型相关分析在饱和醇、醚质谱分类中的应用 |
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| 引用本文： | 贠栋,梁逸曾,徐承建,胡黔楠,梁江龙.结构描述符正交化及典型相关分析在饱和醇、醚质谱分类中的应用[J].应用化学,2004,21(3):223-0. |
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| 作者姓名： | 贠栋 梁逸曾 徐承建 胡黔楠 梁江龙 |
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| 作者单位： | 中南大学化学化工学院化学计量学及智能仪器研究所,长沙,410083 |
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| 基金项目： | 国家自然科学基金重点项目 (2 0 2 3 5 0 2 0,2 0 175 0 3 6) |
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| 摘 要： | 结构描述符正交化及典型相关分析在饱和醇、醚质谱分类中的应用;饱和醇醚;模式识别;质谱分类变量;块变量;典型相关分析
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| 关 键 词： | 结构描述符正交化及典型相关分析在饱和醇、醚质谱分类中的应用 饱和醇醚 模式识别 质谱分类变量 块变量 典型相关分析 |
| 文章编号： | 1000-0518(2004)03-0223-04 |
| 收稿时间： | 2009-06-29 |
| 修稿时间： | 2003年6月13日 |
Application of Orthogonal Computation of Block Variables and Canonical Correlation Analysis in Mass Spectral Classification of Saturated Alcohol and Ether |
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| YUN Dong,LIANG Yi-Zeng,XU Chen-Jian,HU Qian-Nan,LIANG Jiang-Long.Application of Orthogonal Computation of Block Variables and Canonical Correlation Analysis in Mass Spectral Classification of Saturated Alcohol and Ether[J].Chinese Journal of Applied Chemistry,2004,21(3):223-0. |
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| Authors: | YUN Dong LIANG Yi-Zeng XU Chen-Jian HU Qian-Nan LIANG Jiang-Long |
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| Institution: | YUN Dong,LIANG Yi-Zeng*,XU Chen-Jian,HU Qian-Nan,LIANG Jiang-Long |
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| Abstract: | The chemical pattern recognition method has been applied to 377 kinds of saturated ethers and alcohols in NIST62 mass spectral database. Based on block variables thought, available information about classification was drawn from several series of classifers by orthogonal computation and canonical correlation analysis(CCA), the discriminant least square models were thus set up to classify these ether and alcohol samples. The error probability for optimum model was about 1.06%, with cross validation error probability being about 1.36%. |
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| Keywords: | mass spectral classification saturated alcohol and ether pattern recognition mass classifier block variables canonical correlation analysis |
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