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Visualization and Indexing of Spectral Databases

Authors: János Abonyi, Tibor Kulcsar, Gabor Sarossy, Gabor Bereznai, Robert Auer


On-line (near infrared) spectroscopy is widely used to support the operation of complex process systems. Information extracted from spectral database can be used to estimate unmeasured product properties and monitor the operation of the process. These techniques are based on looking for similar spectra by nearest neighborhood algorithms and distance based searching methods. Search for nearest neighbors in the spectral space is an NP-hard problem, the computational complexity increases by the number of points in the discrete spectrum and the number of samples in the database. To reduce the calculation time some kind of indexing could be used. The main idea presented in this paper is to combine indexing and visualization techniques to reduce the computational requirement of estimation algorithms by providing a two dimensional indexing that can also be used to visualize the structure of the spectral database. This 2D visualization of spectral database does not only support application of distance and similarity based techniques but enables the utilization of advanced clustering and prediction algorithms based on the Delaunay tessellation of the mapped spectral space. This means the prediction has not to use the high dimension space but can be based on the mapped space too. The results illustrate that the proposed method is able to segment (cluster) spectral databases and detect outliers that are not suitable for instance based learning algorithms.

Keywords: Clustering, similarity, indexing high dimensional databases, dimensional reduction, k-nn algorithm

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