recalibrate.addMS1data {RMassBank} | R Documentation |
Returns the precursor peaks for all MS1 spectra in the spec
dataset
with annotated formula to be used in recalibration.
For all spectra in spec$specFound
, the precursor ion is extracted from
the MS1 precursor spectrum. All found ions are returned in a data frame with a
format matching spec$peaksMatched
and therefore suitable for rbind
ing
to the spec$peaksMatched
table. However, only minimal information needed for
recalibration is returned.
recalibrate.addMS1data(spec,mode="pH", recalibrateMS1Window = getOption("RMassBank")$recalibrateMS1Window)
spec |
A |
mode |
|
recalibrateMS1Window |
Window width to look for MS1 peaks to recalibrate (in ppm). |
A dataframe with columns mzFound, formula, mzCalc, dppm, dbe, int,
dppmBest, formulaCount, good, cpdID, scan, parentScan, dppmRc
. However,
columns dbe, int, formulaCount, good, scan, parentScan
do not contain
real information and are provided only as fillers.
Michael Stravs, EAWAG <michael.stravs@eawag.ch>
## Not run: # More or less as used in recalibrateSpectra: rcdata <- peaksMatched(w) rcdata <- rcdata[rcdata$formulaCount == 1, ,drop=FALSE] ms1data <- recalibrate.addMS1data(w, "pH", 15) rcdata <- rbind(rcdata, ms1data) # ... continue constructing recalibration curve with rcdata ## End(Not run)