Prediction/computation of mass spectral ionisation intensity
The absolute response coefficient (i.e. peak intensity in counts per mM or similar units) will be way too strong a function of instrument-specific parameters like solvent composition, pH, one or two or three temperature variables specific to the ion source, one or or two or three more voltage parameters particular to the ion source, whether a given emitter is dirty or fresh, how big it is, etc.
However, it may be possible to predict relative response coefficients across a series of compounds.  Most approaches I've seen rely on prediction of gas-phase basicity values, or alternately proton affinity of gas-phase neutral species (the assumption being that you are predicting the ionization efficiency of singly-charged ions in positive ionization mode arising from neutral molecules).
Folks have been working on &quot;machine learning&quot; approaches in this area.  Here is one example...