msPurity.createMSP (version 1.28.0+galaxy1)

msPurity purityA dataset:

RData file containing the purityA object following frag4feature and/or averageFragmentation

How to choose fragmentation spectra (if precursor was fragmented in >1 scans per XCMS group feature):

'Average all' will use the averaged MS/MS spectra of the XCMS grouped feature, ignoring inter and intra file relationships, 'Average' (intra)' will use the intra file (within file) averaged MS/MS spectra of the XCMS grouped feature, 'Average (inter)' will use the inter file (across file) MS/MS averaged spectra, 'All scans' will export all matching MS/MS spectra to XCMS grouped features, 'Max intensity' will choose the most MS/MS spectra with the most intense precursor ion for each XCMS grouped feature

Use additional metadata?:

Select XCMS groups?:

if set to no, all XCMS group features will be used

Include intensity, relative abundanace or both in the MSP file:

MSP schema to use for files:

Filter peaks that have been flagged in prior processing steps:

Always include the following adduct descriptions in the MSP file:

Additional adducts to include, can be useful for downstream processing

Always include the following custom adducts:

Additional custom adducts to include, should be comma separated

Create MSP spectra for each adduct?:

Useful if the MSP file will be used for further annotation

Create MSP Files from msPurity

Description

This tool will extract the MSMS spectra data from an msPurity-frag4feature object into a file with MSP data format.

Developers and contributors

Jordi Capellades (j.capellades.to@gmail.com) - Universitat Rovira i Virgili (SP)
Andris Jankevics (a.jankevics@bham.ac.uk) - University of Birmingham (UK)
Thomas N. Lawson (t.n.lawson@bham.ac.uk) - University of Birmingham (UK)
Ralf Weber (r.j.weber@bham.ac.uk) - University of Birmingham (UK)