Browse > Article

Pattern Recognition Using NMR Spectral Data for Metabonomic Analysis of Urine Samples from Experimental Animals  

Joo Hyun Jin (College of Pharmacy, Sookmyung Women's University)
Cho JungHwan (College of Pharmacy, Sookmyung Women's University)
Publication Information
YAKHAK HOEJI / v.49, no.1, 2005 , pp. 74-79 More about this Journal
Abstract
Metabonomic analysis has been recognized as a powerful approach for characterizing metabolic changes in biofluids due to toxicity, disease process or environmental influences. To investigate the possibility of relating metabolic changes with $^{1}H-NMR$ spectra, urine samples from Sprague-Dawley rats treated with various dietary restrictions or toxic substances (nicotine) were analysed using $^{1}H-NMR$ spectroscopy and pattern recognition techniques. Dietary restrictions-given to male rats were normal diet and high fat diet and fasting. The nicotine urine samples were collected from SD rats administered with nicotine (25 mg/kg) at the various time intervals. $^{1}H-NMR$ spectra of all urine samples were acquired at 400 MHz on a VARIAN spectrometer. To establish the presence of any intrinsic class-related patterns or clusters in each NMR data, methods of PCA (principal component analysis) and soft independent modeling of class analogy (SIMCA) analysis were used, and the results from these analyses were compared to each other. In all cases of dietary conditions and nicotine treatment, SIMCA analysis gave better results for the discrimination of NMR spectra of urine samples than PCA.
Keywords
metabonomics; PCA; SIMCA;
Citations & Related Records
연도 인용수 순위
  • Reference
1 Vaidyanathan, S. and Goodacre, R. : Proteome and metabolome analyses for food authentication. Food Authenticity and Traceability 71 (2003)
2 Lenz, E. M., Bright, J., Wilson, I. D., Hughes, A., Morrisson, J., Lindberg, H. and Lockton, A. : Metabonomics, dietary influences and cultural differences: a $^1H$ NMR-based study of urine samples obtained from healthy British and Swedish subjects. Journal of Pharmaceutical and Biomedical Analysis 36(4), 841 (2004)   DOI   ScienceOn
3 Nicholls, A. W., Mortishire-Smith, R. J. and Nicholson, J. K. : NMR spectroscopic-based metabonomic studies of urinary metabolite variation in acclimatizing germ-free rats. Chemical Research in Toxicology 16(11), 1395 (2003)   DOI   ScienceOn
4 Griffin, J. L. : Metabonomics: NMR spectroscopy and pattern recognition analysis of body fluids and tissues for characterisation of xenobiotic toxicity and disease diagnosis. Current Opinion in Chemical Biology 7(5), 648 (2003)   DOI   PUBMED   ScienceOn
5 Malinowski, E. R. : Factor analysis in chemistry, Second Edition. John Wiley & Sons, Inc., New York (1991) page 109, page 60 and page 70 were referenced in this sequence
6 Griffin, J. L., Walker, L. A., Shore, R. F. and Nicholson, J. K. : Metabolic profiling of chronic cadmium exposure in the rat. Chemical Research in Toxicology 14(10), 1428 (2001)   DOI   ScienceOn
7 Griffin, J. L. and Bollard, M. E. : Metabonomics: Its potential as a tool in toxicology for safety assessment and data integration. Current Drug Metabolism 5(5), 389 (2004)   DOI   ScienceOn
8 Sharaf, M. A. and Illman, D. L. : 'Chemometrics', John Wiley & Sons, Inc., New York, pp. 339-355 (1991)
9 Massart, D. L. and Vandeginste, B. G. M. : Chemometrics: a textbook, Elsevier Science Publishers B.V., 242 (1988)
10 Robertson, D. G., Reily, M. D., Sigler, R. E., Wells, D. F., Paterson, D. A. and Braden, T. K. : Metabonomics: Evaluation of nuclear magnetic resonance (NMR) and pattern recognition technology for rapid in vivo screening of liver and kidney toxicants. Toxicological Sciences 57(2), 326 (2000)   DOI   ScienceOn
11 Dumas, M.-E., Canlet, C., Andre, F., Vercauteren, J. and Paris, A. : Metabonomic assessment of physiological disruptions using $^1H-^{13}C$ HMBC-NMR spectroscopy combined with pattern recognition procedures performed on filtered variables. Analytical Chemistry 74(10), 2261 (2002)   DOI   ScienceOn