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Imaging mass spectrometry (IMS) is a promising technology which allows for detailed analysis of spatial distributions of (bio)molecules in organic samples. In many current applications, IMS relies heavily on (semi)automated exploratory data analysis procedures to decompose the data into characteristic component spectra and corresponding abundance maps, visualizing spectral and spatial structure. The most commonly used techniques are principal component analysis (PCA) and independent component analysis (ICA). Both methods operate in an unsupervised manner. However, their decomposition estimates usually feature negative counts and are not amenable to direct physical interpretation. We propose probabilistic latent semantic analysis (pLSA) for nonnegative decomposition and the elucidation of interpretable component spectra and abundance maps. We compare this algorithm to PCA, ICA, and non-negative PARAFAC (parallel factors analysis) and show on simulated and real-world data that pLSA and non-negative PARAFAC are superior to PCA or ICA in terms of complementarity of the resulting components and reconstruction accuracy. We further combine pLSA decomposition with a statistical complexity estimation scheme based on the Akaike information criterion (AIC) to automatically estimate the number of components present in a tissue sample data set and show that this results in sensible complexity estimates.

Digital staining for the automated annotation of mass spectrometry imaging (MSI) data has previously been achieved using state-of-the-art classifiers such as random forests or support vector machines (SVMs). However, the training of such classifiers requires an expert to label exemplary data in advance. This process is time-consuming and hence costly, especially if the tissue is heterogeneous. In theory, it may be sufficient to only label a few highly representative pixels of an MS image, but it is not known a priori which pixels to select. This motivates active learning strategies in which the algorithm itself queries the expert by automatically suggesting promising candidate pixels of an MS image for labeling. Given a suitable querying strategy, the number of required training labels can be significantly reduced while maintaining classification accuracy. In this work, we propose active learning for convenient annotation of MSI data. We generalize a recently proposed active learning method to the multiclass case and combine it with the random forest classifier. Its superior performance over random sampling is demonstrated on secondary ion mass spectrometry data, making it an interesting approach for the classification of MS images. [ABSTRACT FROM AUTHOR]