Metabolites 2013, 3(1), 155-167; doi:10.3390/metabo3010155
Article

Knowledge Discovery in Spectral Data by Means of Complex Networks

1,2,3,* email, 2email, 4email, 4,5email, 6email, 7email, 4, 4, 2email, 2email and 1email
Received: 6 December 2012; in revised form: 5 February 2013 / Accepted: 5 March 2013 / Published: 11 March 2013
(This article belongs to the Special Issue Data Processing in Metabolomics)
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Abstract: In the last decade, complex networks have widely been applied to the study of many natural and man-made systems, and to the extraction of meaningful information from the interaction structures created by genes and proteins. Nevertheless, less attention has been devoted to metabonomics, due to the lack of a natural network representation of spectral data. Here we define a technique for reconstructing networks from spectral data sets, where nodes represent spectral bins, and pairs of them are connected when their intensities follow a pattern associated with a disease. The structural analysis of the resulting network can then be used to feed standard data-mining algorithms, for instance for the classification of new (unlabeled) subjects. Furthermore, we show how the structure of the network is resilient to the presence of external additive noise, and how it can be used to extract relevant knowledge about the development of the disease.
Keywords: complex networks; data mining; spectroscopy; classification
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MDPI and ACS Style

Zanin, M.; Papo, D.; Solís, J.L.G.; Espinosa, J.C.M.; Frausto-Reyes, C.; Anda, P.P.; Sevilla-Escoboza, R.; Jaimes-Reategui, R.; Boccaletti, S.; Menasalvas, E.; Sousa, P. Knowledge Discovery in Spectral Data by Means of Complex Networks. Metabolites 2013, 3, 155-167.

AMA Style

Zanin M, Papo D, Solís JLG, Espinosa JCM, Frausto-Reyes C, Anda PP, Sevilla-Escoboza R, Jaimes-Reategui R, Boccaletti S, Menasalvas E, Sousa P. Knowledge Discovery in Spectral Data by Means of Complex Networks. Metabolites. 2013; 3(1):155-167.

Chicago/Turabian Style

Zanin, Massimiliano; Papo, David; Solís, José L.G.; Espinosa, Juan C.M.; Frausto-Reyes, Claudio; Anda, Pascual P.; Sevilla-Escoboza, Ricardo; Jaimes-Reategui, Rider; Boccaletti, Stefano; Menasalvas, Ernestina; Sousa, Pedro. 2013. "Knowledge Discovery in Spectral Data by Means of Complex Networks." Metabolites 3, no. 1: 155-167.

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