compMS2Miner: compMS2Miner: a package to identify/ visualize unknowns in...

Description Details Author(s)

Description

Matches MS1 features to MS2 spectra (.mzXML) files based on a mass-to-charge and retention time tolerance. Composite spectra and other data can subsequently be visualized during any stage of the compMS2Miner processing workflow. Composite spectra can be denoised, ion signals grouped and summed, substructure groups identified, common Phase II metabolites predicted and features matched to data bases monoisotopic mass data and insilico MS2 fragmentation data. The resulting data can then be readily curated by sending to a local or online couchDB database.

Details

An example workflow is available in the following vignette: compMS2MinerWorkFlow (source, pdf)

Author(s)

WMB Edmands edmandsw@berkeley.edu


WMBEdmands/compMS2Miner documentation built on May 9, 2019, 10:04 p.m.