getMBRecordInfo.MetFragConfig: Extract Info from MassBank records for MetFrag Config files

In schymane/ReSOLUTION: SOLUTIONS for High ReSOLUTION Mass Spectrometry

Description

This is a convenience wrapper to extract info for MetFrag Config files if source mass spectra are already in MassBank format.

Usage

getMBRecordInfo.MetFragConfig(MBrecord,peaklist_filepath,writePeaklist=TRUE)

Arguments

MBrecord	Full path to the MassBank record containing peaks of interest
peaklist_filepath	Full path to the peaklist that will be used in the MetFrag Config file. It is recommeded to use a temporary file.
writePeaklist	Default TRUE to extract and write peaklists to a temporary file. To use an existing file, set to FALSE.

Value

Returns a list containing the peaklist filename, molecular formula, exact mass, precursor type, ion mode and retention time

Author(s)

Emma Schymanski <[e-mail]>

See Also

getMBRecordPeaks, getMBRecordEntry, MetFragConfig

Examples

peaklist <- system.file("extdata","EA020161_Diclofenac_peaks.txt",package="ReSOLUTION")
MBrecord <- system.file("extdata","EA020161_Diclofenac.txt",package="ReSOLUTION")
MBinfo <- getMBRecordInfo.MetFragConfig(MBrecord,peaklist, writePeaklist=FALSE)
# use writePeaklist=TRUE to create a peaklist from the MassBank record

schymane/ReSOLUTION documentation built on May 22, 2021, 3:41 a.m.