| Автор | Zomer, Simeone |
| Автор | Brereton, Richard G. |
| Автор | Carter, James F. |
| Автор | Eckers, Christine |
| Дата выпуска | 2004 |
| dc.description | This paper describes the application of support vector machines (SVM) to analytical chemical data, and is exemplified by the application to the determination of tablet production using pyrolysis-gas chromatography-mass spectrometry. An approach relying on SVM in conjunction with other chemometrics tools such as principal component analysis and discriminant analysis is presented. The ability for SVM to generalize well makes this technique attractive when dealing with limited sized training sets. By using appropriate kernels, SVM result in classifiers of diverse complexity able to draw non-linear decision class boundaries that may suit composite distributions. Principal component analysis and discriminant analysis by means of Mahalanobis distance are used in a stepwise procedure for extracting and selecting meaningful features from the pyrolysis spectrum, in order to feed various SVM classifiers. Results show that discrimination is achievable between the two methods, with SVM performing better than discriminant analysis on the dataset investigated. |
| Формат | application.pdf |
| Издатель | Royal Society of Chemistry |
| Название | Support vector machines for the discrimination of analytical chemical data: application to the determination of tablet production by pyrolysis-gas chromatography-mass spectrometry |
| Тип | research-article |
| DOI | 10.1039/b312982a |
| Electronic ISSN | 1364-5528 |
| Print ISSN | 0003-2654 |
| Журнал | Analyst |
| Том | 129 |
| Первая страница | 175 |
| Последняя страница | 181 |
| Аффилиация | Zomer Simeone; School of Chemistry, University of Bristol |
| Аффилиация | Brereton Richard G.; School of Chemistry, University of Bristol |
| Аффилиация | Carter James F.; School of Chemistry, University of Bristol |
| Аффилиация | Eckers Christine; GlaxoSmithKline |
| Выпуск | 2 |
| Библиографическая ссылка | H. Shen, J. F. Carter, R. G. Brereton, C. Eckers, Analyst, 2003, 128, 287 |
| Библиографическая ссылка | R. Goodacre, P. J. Rooney, D. B. Kell, J. Antimicrob. Chemother., 1998, 41, 27 |
| Библиографическая ссылка | J. Rodrigues, J. Graca, H. Pereira, J. Anal. Appl. Pyrol., 2001, 58â 59, 481 |
| Библиографическая ссылка | K. M. Service, R. G. Brereton, S. Harris, Analyst, 2001, 126, 615 |
| Библиографическая ссылка | A. I. Belousov, S. A. Verzakov, J. A. Von Frese, Chemom. Intell. Lab. Syst., 2002, 64, 15 |
| Библиографическая ссылка | A. I. Belousov, S. A. Verzakov, J. A. Von Frese, J. Chemom., 2002, 16, 482 |
| Библиографическая ссылка | C. Campbell, Neurocomputing, 2002, 48, 63 |
| Библиографическая ссылка | C. J. C. Burges, Data Min. Knowl. Disc., 1998, 2, 121 |
| Библиографическая ссылка | T. S. Furey, N. Cristianini, N. Duffy, D. W. Bednarski, M. Schummer, D. Haussler, Bioinformatics, 2000, 16, 906 |
| Библиографическая ссылка | B. Lei, S. Zhirong, FEBS Lett., 2002, 521, 109 |
| Библиографическая ссылка | C. Yu-Dong, L. Xiao-Jun, X. Xue-biao, C. Kuo-Chen, Comput. Chemom., 2002, 26, 293 |
| Библиографическая ссылка | C. W. Morris, A. Autret, L. Boddy, Ecol. Model., 2001, 146, 57 |
| Библиографическая ссылка | R. G. Brereton, Analyst, 2000, 125, 2125 |
| Библиографическая ссылка | W. Ji-Hong, L. Yi-Zeng, J. Jian-Hui, Y. Ru-Qin, Chemom. Intell. Lab. Syst., 1996, 32, 265 |
| Библиографическая ссылка | H. Shen, L. Stordrange, R. Manne, O. M. Kvalheim, Y. Liang, Chemom. Intell. Lab. Syst., 2000, 51, 37 |
| Библиографическая ссылка | H. Shen, B. Grung, O. M. Kvalheim, I. Eide, Anal. Chim. Acta, 2001, 446, 313 |
