Journal
JOURNAL OF PROTEOME RESEARCH
Volume -, Issue -, Pages -Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jproteome.2c00457
Keywords
compareMS2; distance metric; molecular phylogenetics; tandem mass spectrometry; quality control
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In this paper, the authors present an update to a method and software tool for species identification based on mass spectrometry data. The method has been widely used in various applications and now includes a new metric and graphical user interface.
It has long been known that biological species can be identified from mass spectrometry data alone. Ten years ago, we described a method and software tool, compareMS2, for calculating a distance between sets of tandem mass spectra, as routinely collected in proteomics. This method has seen use in species identification and mixture characterization in food and feed products, as well as other applications. Here, we present the first major update of this software, including a new metric, a graphical user interface and additional functionality. The data have been deposited to ProteomeXchange with dataset identifier PXD034932.
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