DOI: 10.18129/B9.bioc.msPurity    

Automated Evaluation of Precursor Ion Purity for Mass Spectrometry Based Fragmentation in Metabolomics

Bioconductor version: Release (3.6)

Assess the contribution of the targeted precursor in fragmentation acquired or anticipated isolation windows using a metric called "precursor purity". Also provides simple processing steps (averaging, filtering, blank subtraction, etc) for DI-MS data. Works for both LC-MS(/MS) and DI-MS(/MS) data. Spectral matching of fragmentation spectra can also be run against a SQLite database of library spectra.

Author: Thomas N. Lawson, Ralf Weber, Martin Jones, Mark Viant, Warwick Dunn

Maintainer: Thomas N. Lawson <thomas.nigel.lawson at>

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biocViews MassSpectrometry, Metabolomics, Software
Version 1.4.0
In Bioconductor since BioC 3.4 (R-3.3) (1.5 years)
License GPL (>= 2)
Depends Rcpp
Imports plyr, foreach, parallel, doSNOW, stringr, mzR, reshape2, fastcluster, ggplot2, DBI, RSQLite
Suggests testthat, xcms, BiocStyle, knitr, rmarkdown, msPurityData
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