Abstract
The possibility of the application of independent component analysis (ICA) to searching patterns in the spectrometric datasets and to discriminating objects is demonstrated. The data of XRF analysis of base enamels, IR spectra of automotive lacquers, and 1H NMR spectra of wines from different regions of Germany are selected for the study. In all three cases, ICA reliably separates groups of objects, increasing the percentage of correct predictions for new samples not included into the model. Moreover, ICA gives results comparable with specialized discriminant analysis methods (linear discriminant analysis, projections to latent structures discriminant analysis, and factorial discriminant analysis) in the classification of the NMR spectra of wines.
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Monakhova, Y.B., Astakhov, S.A., Kraskov, A.V., and Mushtakova, S.P., Chemometr. Intel. Lab. Syst., 2010, vol. 103, no. 2, p. 108.
Monakhova, Y.B., Mushtakova, S.P., Kolesnikova, S.S., and Astakhov, S.A., Anal. Bioanal. Chem., 2010, vol. 397, no. 3, p. 1297.
Schelkanova, I. and Toronov, V., Biomed. Opt. Express, 2012, vol. 3, p. 64.
Mecozzi, M., Pietroletti, M., Scarpiniti, M., Acquistucci, R., and Conti, M.E., Environ. Monit. Assess., 2012, vol. 184, p. 6025.
Hao, J., Zou, X., Wilson, M., Davies, N.P., Sun, Y., and Peet, A.C., NMR Biomed., 2012, vol. 25, p. 594.
Monakhova, Y.B., Tsikin, A.M., Kuballa, T., Lachenmeier, D.W., and Mushtakova, S.P., Magn. Reson. Chem., 2014, vol. 52, no. 5, p. 231.
Monakhova, Y.B., Kolesnikova, S.S., and Mushtakova, S.P., Anal. Methods, 2013, vol. 5, p. 2761.
Monakhova, Yu.B., Astakhov, S.A., Mushtakova, S.P., and Gribov, L.A., J. Anal. Chem., 2011, vol. 66, no. 4, p. 351.
Lawton, W.H. and Sylvestre, E.A., Technometrics, 1971, vol. 13, p. 617.
Kraskov, A., Stogbauer, H., and Grassberger, P., Phys. Rev. E: Stat., Nonlinear, Soft Matter Phys., 2004, vol. 69, p. 066138.
Astakhov, S.A., Stogbauer, H., Kraskov, A., and Grassberger, P., Anal. Chem., 2006, vol. 78, p. 1620.
Stogbauer, H., Kraskov, A., Astakhov, S.A., and Grassberger, P., Phys. Rev. E: Stat., Nonlinear, Soft Matter Phys., 2004, vol. 70, p. 066123.
Monakhova, Yu.B. and Mushtakova, S.P., J. Anal. Chem., 2010, vol. 65, no. 10, p. 995.
Monakhova, Yu.B., Kolesnikova, S.S., Mushtakova, S.P., and Gribov, L.A., J. Anal. Chem., 2011, vol. 66, no. 1, p. 53.
Monakhova, Yu.B., Kuznetsova, I.V., and Mushtakova, S.P., J. Anal. Chem., 2011, vol. 66, no. 6, p. 565.
Cuny, M., Vigneau, E., Le Gall, G., Colquhoun, I., Lees, M., and Rutledge, D., Anal. Bioanal. Chem., 2008, vol. 390, p. 419.
Cuny, M., Le Gall, G., Colquhoun, I.J., Lees, M., Rutledge, D., Anal. Chim. Acta, 2007, vol. 597, p. 203.
Monakhova, Y.B., Rutledge, D.N., Rossmann, A., Waiblinger, H.-U., Mahler, M., Ilse, M., Kuballa, T., and Lachenmeier, D.W., J. Chemometr., 2014, vol. 28, no. 2, p. 83.
Monakhova, Y.B., Godelmann, R., Hermann, A., Kuballa, T., Cannet, C., Schafer, H., Spraul, M., and Rutledge, D.N., Anal. Chim. Acta, 2014, vol. 833, p. 29.
Cordella, C.B.Y. and Bertrand, D., TrAC, Trends Anal. Chem., 2014, vol. 54, p. 75.
Monakhova, Yu.B., Kuballa, T., and Lakhenmaier, D.V., J. Anal. Chem., 2013, vol. 68, no. 9, p. 755.
Berg, R.A., Hoefsloot, H.C., Westerhuis, J.A., Smilde, A.K., and van der Werf, M.J., BMC Genomics, 2006, vol. 7, p. 142.
Rutledge, D.N. and Bouveresse, D.J., TrAC, Trends Anal. Chem., 2013, vol. 50, p. 22.
Kraskov, A.V., http://www.uclac.uk/ion/departments /sobell/Research/RLemon/MILCA/MILCA. Cited June 9, 2014.
Wold, S., Technometrics, 1978, vol. 20, no. 4, p. 397.
Bouveresse, J.R., Moya-Gonzalez, A., Ammari, F., and Rutledge, D.N., Chemometr. Intel. Lab. Syst., 2012, vol. 112, p. 24.
Brock, T., Groteklaes, M., and Mischke, R., Lehrbuch der Lacktechnologie (Textbook of Lacquer Technology), Auflage: Vincentz Network, 2009.
Kosheleva, L.I., Teor. prakt. sudebn. ekspert., 2012, no. 3, p. 149.
Aghemo, C., Albertino, A., Gobetto, R., and Spanna, F., J. Sci. Food Agric., 2011, vol. 91, p. 2088.
Schmidt, H.-L., Fresenius’ J. Anal. Chem., 1986, vol. 324, p. 760.
Magdas, D.A., Cuna, S., Cristea, G., Ionete, R.E., and Costinel, D., Isot. Environ. Health Stud., 2012, vol. 48, p. 345.
Le Gall, G. and Colquhoun, I.J., NMR Spectroscopy in Food Authentication. Food Authenticity and Traceability, Cambridge: Woodhead, 2003.
Spraul, M., Schutz, B., Humpfer, E., Mortter, M., Schafer, H., Koswig, S., and Rinke, P., Magn. Reson. Chem., 2009, vol. 47, p. 130.
Godelmann, R., Fang, F., Humpfer, E., Schutz, B., Bansbach, M., Schafer, H., and Spraul, M., J. Agric. Food Chem., 2013, vol. 61, p. 5610.
Son, H.S., Hwang, G.S., Ahn, H.Y., Park, W.M., Lee, C.H., and Hong, Y.S., Food Res. Int., 2009, vol. 42, p. 1483.
Pereira, G.E., Gaudillere, J.P., van Leewen, C., Hilbert, G., Lavialle, O., Maucourt, M., Deborde, C., Moing, A., and Rolin, D., J. Agric. Food Chem., 2005, vol. 53, p. 6382.
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Original Russian Text © Yu.B. Monakhova, A.M. Tsikin, S.P. Mushtakova, 2015, published in Zhurnal Analiticheskoi Khimii, 2015, Vol. 70, No. 9, pp. 925–932.
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Monakhova, Y.B., Tsikin, A.M. & Mushtakova, S.P. Independent components analysis as an alternative to principal component analysis and discriminant analysis algorithms in the processing of spectrometric data. J Anal Chem 70, 1055–1061 (2015). https://doi.org/10.1134/S1061934815090117
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DOI: https://doi.org/10.1134/S1061934815090117