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MassBank / MassBank2NIST

A converter between MassBank and NIST (and Bruker .library) formats and back
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Problem converting msp to MassBank #27

Open RTNGH opened 6 years ago

RTNGH commented 6 years ago

When trying to convert this file http://prime.psc.riken.jp/Metabolomics_Software/MS-DIAL/MSDIAL-LipidDBs-VS23-FiehnO.msp
the following problems were found:

  1. the results look invalid (missing line breaks)
  2. the conversion stops after a while with this exception

[...] ID -> SU000090 numPeaks -> 2 #split -> 1 85.02841 800 "[C4H5O2]+" 526.3891 999 "[M]+" 2 ID -> SU000091 numPeaks -> 3 #split -> 3 229.1798 999 "[SN1+C3H5O]+ || [SN2+C3H5O]+" 383.3167 50 "[M-C3H8O6P]+" 572.3558 50 "[M+NH4]+" 5 Exception in thread "main" java.lang.ArrayIndexOutOfBoundsException: 5 at de.ipbhalle.converter.LibraryToMassBank.convertFile(LibraryToMassBank.java:623) at de.ipbhalle.converter.LibraryToMassBank.main(LibraryToMassBank.java:162) at de.ipbhalle.converter.ConverterMain.setupArgs(ConverterMain.java:133) at de.ipbhalle.converter.ConverterMain.main(ConverterMain.java:163)