toRMB {RMassBank} | R Documentation |
Converts a pseudospectrum extracted from XCMS using CAMERA into the msmsWorkspace(at)spectrum-format that RMassBank uses
toRMB(msmsXCMSspecs, cpdID, mode, MS1spec)
msmsXCMSspecs |
The compoundID of the compound that has been used for the peaklist |
cpdID |
The compound ID of the substance of the given spectrum |
mode |
The ionization mode that has been used for the spectrum |
MS1spec |
The MS1-spectrum from XCMS, which can be optionally supplied |
One list element of the (at)specs-entry from an msmsWorkspace
Erik Mueller
## Not run: XCMSpspectra <- findmsmsHRperxcms.direct("Glucolesquerellin_2184_1.mzdata", 2184) wspecs <- toRMB(XCMSpspectra) ## End(Not run)