v1.27.1 - createMSP fix to use he median precursor MZ and precursor RT in the MSP file #101
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Currently createMSP just takes the mz and RT for a representative peak of the peak group when outputing averaged spectra. In most cases this should be OK but it should really be the median of peaks used to create the average
….Rmd Fix typo in vignette
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The createMSP function was previously only selecting a "representative" precursor MZ or precursor RT to add to the MSP file when creating an MSP file for averaged spectra. See issue #97.
This has been updated so a median of the precursor MZ and RT of the XCMS grouped feature is now used. Tests of createMSP function have been updated accordingly.
Additional updates that do not impact the R code: