recipe bioconductor-mspurity

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



GPL-3 + file LICENSE




biotools: mspurity, doi: 10.1021/acs.analchem.6b04358

msPurity R package was developed to: 1) Assess the spectral quality of fragmentation spectra by evaluating the "precursor ion purity". 2) Process fragmentation spectra. 3) Perform spectral matching. What is precursor ion purity? -What we call "Precursor ion purity" is a measure of the contribution of a selected precursor peak in an isolation window used for fragmentation. The simple calculation involves dividing the intensity of the selected precursor peak by the total intensity of the isolation window. When assessing MS/MS spectra this calculation is done before and after the MS/MS scan of interest and the purity is interpolated at the recorded time of the MS/MS acquisition. Additionally, isotopic peaks can be removed, low abundance peaks are removed that are thought to have limited contribution to the resulting MS/MS spectra and the isolation efficiency of the mass spectrometer can be used to normalise the intensities used for the calculation.

package bioconductor-mspurity

(downloads) docker_bioconductor-mspurity



Required By:


With an activated Bioconda channel (see set-up-channels), install with:

conda install bioconductor-mspurity

and update with:

conda update bioconductor-mspurity

or use the docker container:

docker pull<tag>

(see bioconductor-mspurity/tags for valid values for <tag>)

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