Measurement of residual chemical shift anisotropies in compressed polymethylmethacrylate gels. Automatic compensation of gel isotropic shift contribution

Mechanical compression of polymer gels provides a simple way for the measurement of Residual Chemical Shift Anisotropies (RCSAs), which then can be employed, on its own, or in combination with Residual Dipolar Couplings (RDCs), for structural elucidation purposes. RCSAs measured using compression devices needed a posteriori correction to account for the increase of the polymer to solvent ratio inside the swollen gel. This correction has been cast before in terms of a single free parameter which, as shown here, can be simultaneously optimized along with the components of the alignment tensor while still retaining discriminating power of the different relative configurations as illustrated in the stereochemical analysis of α-santonin and 10-epi-8-deoxycumambrin B.