RMassBank (version 2.0.0)

toRMB: Conversion of XCMS-pseudospectra into RMassBank-spectra

Description

Converts a pseudospectrum extracted from XCMS using CAMERA into the msmsWorkspace(at)spectrum-format that RMassBank uses

Usage

toRMB(msmsXCMSspecs, cpdID, mode, MS1spec)

Arguments

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

Value

One list element of the (at)specs-entry from an msmsWorkspace

See Also

msmsWorkspace-class

Examples

## Not run: 
# 		XCMSpspectra <- findmsmsHRperxcms.direct("Glucolesquerellin_2184_1.mzdata", 2184)
#      wspecs <- toRMB(XCMSpspectra)
# ## End(Not run)