There is inherent value in analyzing the partial VHFs (which interaction makes this peak?) but it can also be useful for debugging, i.e. hunting down the source of wonky normalization.
My first idea is storing a tuple of the elemental pairs and the partial VHF as key, val pairs in a dictionary. This would be fairly lightweight and accessing form factors, atomic concentrations, etc. should be simple enough lookups.
There is inherent value in analyzing the partial VHFs (which interaction makes this peak?) but it can also be useful for debugging, i.e. hunting down the source of wonky normalization.
My first idea is storing a tuple of the elemental pairs and the partial VHF as key, val pairs in a dictionary. This would be fairly lightweight and accessing form factors, atomic concentrations, etc. should be simple enough lookups.