While investigating
https://skyline.ms/announcements/home/support/thread.view?rowId=63240 which is about unfragmented precursors in MS2 data, I hand created a precursor and product ion which is meant to be the unfragmented precursor.
But this transition list CSV file, exported from our Document Grid, doesn't roundtrip well
Molecule List Name,Molecule Name,Molecule Formula,Precursor Ion Formula,Precursor Neutral Formula,Precursor Adduct,Precursor Mz,Precursor Charge,Collision Energy,Explicit Collision Energy,Explicit Retention Time,Explicit Retention Time Window,Product Mz,Product Charge,Product Ion Formula,Product Neutral Formula,Product Adduct,Fragment Ion
Mymols,MyMol,C12H5N22S,C12H6N22S,C12H5N22S,[M+H],490.0861,1,0,#N/A,,,490.0861,1,C12H5N22S,C12H5N22S,[M+H],precursor
Mymols,MyMol,C12H5N22S,C12H6N22S,C12H5N22S,[M+H],490.0861,1,0,#N/A,,,490.0861,1,C12H5N22S,C12H5N22S,[M+H],MyMolMS2
You would hope that the distinct fragment name "MyMolMS2" would result in an MS2 entry but it doesn't.
Not all the headers are recognized by our own reader
Columns which are all #N/A should be ignored
#N/A should be treated as empty, actually