lcmsWorld: High-Performance 3D Visualization Software for Mass Spectrometry.

Complex biological samples, in particular, in proteomics and metabolomics research, are often analyzed using mass spectrometry paired with liquid chromatography or gas chromatography. The chromatography stage adds a third dimension (retention time) to the usual 2D mass spectrometry output (mass/charge, detected ion counts). Experimental results are often discovered by complex computational analysis, but it is not always possible to know if the data has been correctly interpreted. To perform quality-control checks, it can often be helpful to verify the results by manually examining the raw data, and it is typically easier to understand the data in a graphical, rather than numerical, form. 3D graphics hardware is present in most modern computers but is rarely utilized by bioinformatics software, even when the data to be viewed are naturally 3D. lcmsWorld is new software that uses graphics hardware to quickly and smoothly examine and compare LC-MS data. A preprocessing step allows the software to subsequently access any area of the data instantly at multiple levels of detail. The data can then be freely navigated while the software automatically selects, loads, and displays the most appropriate detail. lcmsWorld is open source. Releases, source code, and example data files are available via https://github.com/PGB-LIV/lcmsWorld.