A constrained maximum entropy method for the interpretation of experimental data: Application to the derivation of single particle orientation-conformation distributions from the partially averaged nuclear spin dipolar couplings of n-alkanes dissolved in a liquid crystalline solvent

A new method is described of deriving a distribution, P(x), in a set of variables, x, which is consistent with a set of data, A(x), and which is the least biased modification (maximizes entropy) of a constraining distribution, r(x). The method is demonstrated using nuclear spin dipolar couplings obtained for n-alkanes dissolved in a liquid crystalline solvent. The constraining distributions are obtained from computer simulations of the molecular dynamics.