Experiment with calculating the offset of unknown ions to known structures

[TheLostLambda]

Had a chat with Steph about this for a while — definitely something a bit more experimental!

Often times it seems like the "unknown" ions at the bottom of a search are really just modified versions of the major species in a sample. The idea then would be to, for each unidentified ion, calculate the offset to a few of the major peaks? Maybe grouping things then by the offsets could let you see patterns (where there are a bunch of 20 dalton offset, for example), then you could figure out what that modification could possibly be (in that case, something like an anhydro).

Lots of thinking to do on not just the implementation, but the entire algorithm here!