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CluMSID - Clustering of MS2 Spectra for Metabolite Identification
CluMSID is a tool that aids the identification of features in untargeted LC-MS/MS analysis by the use of MS2 spectra similarity and unsupervised statistical methods. It offers functions for a complete and customisable workflow from raw data to visualisations and is interfaceable with the xmcs family of preprocessing packages.
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metabolomicspreprocessingclustering
6.16 score 10 stars 29 scripts 403 downloadsCluMSIDdata - Data for the CluMSID package
This package contains various LC-MS/MS and GC-MS data that is used in vignettes and examples in the CluMSID package.
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experimentdatamassspectrometrydatadatapkg
2.30 score 10 scripts