distMS2

the number of the most intense ions used for comparison

topIon


distance metric for MS2 spectral comparison. MS2 spectrum is provided as 2-col matrix.


 utilities

 cluster

Ion fragmentation provides structural information for metabolite identification. This package provides utility functions to manage and analyse MS2/MS3 fragmentation data from ion trap mass spectrometry. It was designed for high throughput metabolomics data with many biological samples and a large numer of ion trees collected. Tests have been done with data from low-resolution mass spectrometry but could be readily extended to precursor ion based fragmentation data from high resoultion mass spectrometry.

Mingshu Cao

iontree

Data management and analysis of ion trees from ion-trap mass spectrometry

distMS2 function

distance metric for MS2 spectral comparison. MS2 spectrum is provided as 2-col matrix.

distMS2: Distance metric for MS2 spectral similarity measurement

Description

Usage

Arguments

Value

Details

References

See Also