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Interactive spatio‐spectral analysis of three‐dimensional mass‐spectral (3DxMS) chemical images

Emerging technologies for chemical imaging provide high‐resolution three‐dimensional (3D) surveys with high‐precision mass spectrometry (MS), promising to open unprecedented vistas for understanding complex phenomena such as cellular metabolism. However, there are critical challenges in transforming the large, complex, multidimensional, multispectral data sets into useful chemical information for biological research and other applications. This paper describes new informatics for advanced interactive spatio‐spectral analysis of three‐dimensional mass‐spectral (3DxMS) chemical images. The technical challenges for interactive informatics are rapid access to large datasets, visualization of 3D hyperspectral images, and pattern recognition for spatio‐spectral mapping. This paper describes an effective compression method for time‐of‐flight secondary ion mass spectrometry (ToF‐SIMS) data that provides rapid spatial‐spectral access; a framework for 3DxMS visualization that supports multiple views with multiple layers of information; and a suite of pattern recognition tools for spatio‐spectral drawing, clustering, and classification. Copyright © 2010 John Wiley & Sons, Ltd.