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rformassspectrometry / MsBackendMassbank

A prototype backend to parse MassBank records into Spectra
https://rformassspectrometry.github.io/MsBackendMassbank/
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Add function to isolate peak annotation #2

Open michaelwitting opened 4 years ago

michaelwitting commented 4 years ago

Function to read possible peak annotation is required

stanstrup commented 2 years ago

Also exporting it... test data: https://raw.githubusercontent.com/MassBank/MassBank-data/main/Eawag/MSBNK-Eawag-EA000403.txt

If I understood correctly this should read it but doesn't: 

metaDataBlocks <- data.frame(metadata = c("ac", "ch", "sp", "ms",
                                          "record", "pk", "comment"),
                             read = rep(TRUE, 7))

sps <- Spectra("MSBNK-Eawag-EA000403.txt",
               source = MsBackendMassbank(),
               backeend = MsBackendDataFrame(),
               metaBlock = metaDataBlocks)