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<!DOCTYPE pkgmetadata SYSTEM "http://www.gentoo.org/dtd/metadata.dtd">
<pkgmetadata>
	<longdescription>
		Microbial Ecology by Tandem Mass Spectrometry // Tools that
		researchers can use to analyze untargeted metabolomics data
		generated using tandem mass spectroscopy from microbial
		communities. The overall approach taken to analyze metabolomics
		data parallels that used to analyze microbial communities using
		16S rRNA gene sequencing data. Thus, we have a number of
		methods a user is able to use to generate data. Firstly, users
		can import Mass Spectrometry 1(MS1) data and filter it. Users
		are then able to match Mass Spectrometry 2(MS2) data to the
		filtered (or unfiltered) MS1 data. With the matched data users
		are able to cluster it, annotate it, predict de novo chemical
		formulas and calculate alpha and beta diversity. For chemical
		formula predictions, this was the method used; "Towards de novo
		identification of metabolites by analyzing tandem mass spectra"
		(Sebastian Bcker, Florian Rasche (2008)
		doi:10.1093/bioinformatics/btn270). The
		similarity/dissimilarity calculations we used to cluster our
		data together was: "Spectral entropy outperforms MS/MS dot
		product similarity for small-molecule compound identification"
		(Li, Y., Kind, T., Folz, J. et al. (2021)
		doi:10.1038/s41592-021-01331-z) and "Sharing and community
		curation of mass spectrometry data with Global Natural Products
		Social Molecular Networking" (Wang, M., Carver, J., Phelan, V.
		et al. (2021) doi:10.1038/nbt.3597).
	</longdescription>
</pkgmetadata>
