RESUMEN
Classical approaches in cluster analysis are typically based on a feature space analysis. However, many applications lead to datasets with additional spatial information and a ground truth with spatially coherent classes, which will not necessarily be reconstructed well by standard clustering methods. Motivated by applications in hyperspectral imaging, we introduce in this work clustering models based on Orthogonal Nonnegative Matrix Factorization (ONMF), which include an additional Total Variation (TV) regularization procedure on the cluster membership matrix to enforce the needed spatial coherence in the clusters. We propose several approaches with different optimization techniques, where the TV regularization is either performed as a subsequent post-processing step or included into the clustering algorithm. Finally, we provide a numerical evaluation of 12 different TV regularized ONMF methods on a hyperspectral dataset obtained from a matrix-assisted laser desorption/ionization imaging measurement, which leads to significantly better clustering results compared to classical clustering models.
RESUMEN
MOTIVATION: Non-negative matrix factorization (NMF) is a common tool for obtaining low-rank approximations of non-negative data matrices and has been widely used in machine learning, e.g. for supporting feature extraction in high-dimensional classification tasks. In its classical form, NMF is an unsupervised method, i.e. the class labels of the training data are not used when computing the NMF. However, incorporating the classification labels into the NMF algorithms allows to specifically guide them toward the extraction of data patterns relevant for discriminating the respective classes. This approach is particularly suited for the analysis of mass spectrometry imaging (MSI) data in clinical applications, such as tumor typing and classification, which are among the most challenging tasks in pathology. Thus, we investigate algorithms for extracting tumor-specific spectral patterns from MSI data by NMF methods. RESULTS: In this article, we incorporate a priori class labels into the NMF cost functional by adding appropriate supervised penalty terms. Numerical experiments on a MALDI imaging dataset confirm that the novel supervised NMF methods lead to significantly better classification accuracy and stability as compared with other standard approaches. AVAILABILITY AND IMPLEMENTATON: https://gitlab.informatik.uni-bremen.de/digipath/Supervised_NMF_Methods_for_MALDI.git. SUPPLEMENTARY INFORMATION: Supplementary data are available at Bioinformatics online.