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Citation: 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): 223-226. shu

Application of Orthogonal Computation of Block Variables and Canonical Correlation Analysis in Mass Spectral Classification of Saturated Alcohol and Ether

1.
Institute of Chemometrics and Intelligent Analytical Instrument Central South University, Changsha 410083

Corresponding author: LIANG Yi-Zeng,
Received Date: 13 June 2003
Available Online: 3 November 2003
Fund Project: 国家自然科学基金重点项目(20235020,20175036) (20235020,20175036)

The chemical pattern recognition method has been applied t0 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%.
- mass spectral classification,
- saturated alcohol and ether,
- pattern recognition,
- mass classifier,
- block variables,
- canonical correlation analysis
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