Modelling one- and two-dimensional solid-state NMR spectra

仪器资料 · 发表于 2017-6-17 18:44:22

is one of the unique features of solid-state NMR to
be able to provide different spectral insights into the
observed sample: not only different possibly observed nuclei
but also different excitation schemes aiming, for example,
at enhancing resolution or reintroducing interactions.1,2
Different philosophies exist in developing, simulation, fitting
or modelling programs that could permit a comprehensive
interpretation of the observed spectra. Among these we
can mention GAMMA3 and SIMPSON,4 which are flexible
programs, available to the community, allowing the complete
simulation of (solid-state) NMR experiments, accounting for
theefficiencyof thewholepulse sequence throughacomplete
programming of the spin system and its manipulation.
Manufacturers or research groups also provide dedicated
packages, some of them issued from research groups that
allow the simulation of different classes of spectra, especially
in the case of quadrupolar nuclei: STARS,5 QUASAR6 and
Winfit.7