toRMB: Conversion of XCMS-pseudospectra into RMassBank-spectra

In sneumann/RMassBank: Workflow to process tandem MS files and build MassBank records

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

Author(s)

Erik Mueller

See Also

msmsWorkspace-class

Examples

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

## End(Not run)

sneumann/RMassBank documentation built on Oct. 20, 2020, 3:19 p.m.