Abstract
We present a system for three-dimensional visualization of complex liquid chromatography-mass spectrometry (LCMS) data. Every LCMS data point has three attributes: time, mass, and intensity. Instead of the traditional visualization of two-dimensional subsets of the data, we visualize it as a height field or terrain in 3D. Unlike traditional terrains, LCMS data has non-linear sampling and consists mainly of tall needle-like features. We adapt the level-of-detail techniques of geometry clipmaps for hardware-accelerated rendering of LCMS data. The data is cached in video memory as a set of nested rectilinear grids centered about the view frustum. We introduce a simple compression scheme and dynamically stream data from the CPU to the GPU as the viewpoint moves. Our system allows interactive investigation of complex LCMS data with close to one billion data points at up to 130 frames per second, depending on the view conditions.
Highlights
Liquid Chromatography - Mass Spectrometry (LCMS) is an analytical technique resulting from a combination of Liquid Chromatography (LC) and Mass Spectrometry (MS)
We have presented an approach to interactively visualize LCMS datasets in 3D using modern graphics hardware
A user mentioned that the system is useful because he was able to confirm the existence of small peaks that were predicted by some numerical tool
Summary
Liquid Chromatography - Mass Spectrometry (LCMS) is an analytical technique resulting from a combination of Liquid Chromatography (LC) and Mass Spectrometry (MS). LCMS data has three components: time, mass, and relative intensity. The system presented in this paper is one of these tools, allowing the users to interactively visualize LCMS data in 3D as shown, where relative mass detector intensity is plotted with respect to time and mass-to-charge ratio. It can help them to identify features in the data that simultaneously vary with mass and time. This is hard to do using just 2D plots and normally requires some prior knowledge about the sample. Modern LCMS datasets range from tens of millions to over a billion data points, making interactive 3D visualizations a non-trivial problem. Our system is capable of interactively exploring LCMS datasets with close to one billion data points (355,329 mass points × 2,669 time steps)
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