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compareMS2 2.0: An Improved Software for Comparing Tandem Mass Spectrometry Datasets

Published

Author(s)

Rob Marissen, Jeroen Laros, Josef Rasinger, Madhushri Varunjikar, Ben Neely, Magnus Palmblad

Abstract

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.
Citation
ACS Journal of Proteome Research

Keywords

compareMS2, distance metric, molecular phylogenetics, quality control, spectral clustering, distance metric, tandem mass spectrometry

Citation

Marissen, R. , Laros, J. , Rasinger, J. , Varunjikar, M. , Neely, B. and Palmblad, M. (2022), compareMS2 2.0: An Improved Software for Comparing Tandem Mass Spectrometry Datasets, ACS Journal of Proteome Research, [online], https://doi.org/10.1021/acs.jproteome.2c00457, https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=935035 (Accessed November 26, 2022)
Created September 29, 2022, Updated October 3, 2022