Elucidating the hydrotropism behaviour of aqueous caffeine and sodium benzoate solution through NMR and neutron total scattering analysis

Exploring co-crystallisation as a technique for taste-masking of nevirapine

“…The main approaches to the investigation of solution aggregation include various spectroscopic methods such as Fourier transform infrared (FTIR), 14 ultraviolet-visible (UV-vis) 15 and nuclear magnetic resonance (NMR) spectroscopy. 16–18 Beside these, neutron total scattering 19–22 and molecular dynamics simulations 23 are also applied. NMR spectroscopy is one of the most widely used quantitative analytical methods.…”

Modeling the Structure of Ketoprofen-Poly(vinylpyrrolidone) Amorphous Solid Dispersions with Empirical Potential Structure Refinements of X-ray Scattering Data

“…For the β-lactoglobulin ASD study, the MD models were compared with NMR measurements . One approach combining experiments and modeling that has been used widely in the liquid and glass structure community is empirical potential structure refinement (EPSR), , though it has only recently been applied to pharmaceutical systems. , EPSR is a reverse Monte Carlo (RMC) based technique for refining structural models, using X-ray and/or neutron scattering data as constraints. The simulation begins by defining the molecules, composition, density, and temperature of the system.…”

“…For example, structural information on specific groups can be obtained with NMR by contrasting measurements on samples with moieties that have been selectively deuterated. A similar approach is used for neutron scattering, in which differing extents of deuteration can enable calculation of specific partial structure factors and pair PDFs for pairs of moieties …”