getMBPeaksAnnos: Retrieve a Merged Peak List with Annotations from a MassBank...
In schymane/ReSOLUTION: SOLUTIONS for High ReSOLUTION Mass Spectrometry

Description Usage Arguments Details Value Author(s) See Also Examples

This function extracts the PK$PEAK and PK$ANNOTATION entries from a MassBank record, returning a merged data frame containing the corresponding entries. This uses the getMBRecordPeakAnnotations and getMBRecordPeaks functions.

1	getMBPeaksAnnos(MBrecord, fixColNames=FALSE)

`MBrecord`	File name (and path) to a valid MassBank record file.
`fixColNames`	Default `FALSE` uses the column names in the MassBank record, i.e. `m/z`, `int.` and `rel.int.`. Use `TRUE` to make this more R-friendly. The function `fixMzIntColNames` is used to do this. NOTE: if `TRUE`, this is only performed after merging to ensure the merge works.

NOTE: for this to work properly, the m/z column names must match exactly. This has only been verified so far on records generated with RMassBank.

Returns a data frame containing annotated peaks, or NULL if the retrieval failed.

Emma Schymanski <emma.schymanski@uni.lu>

getMBRecordPeakAnnotations, getMBRecordPeaks, fixMzIntColNames.

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MBrecord <- system.file("extdata","EA020161_Diclofenac.txt",package="ReSOLUTION")
getMBPeaksAnnos(MBrecord)
getMBPeaksAnnos(MBrecord, fixColNames=TRUE)