Today, modern powerful ab-initio simulations allow to predict NMR results
with unprecedented accuracy, making this technique able for the first time to give even deeper insights into
crystalline order in both organic and inorganic compounds. This new potential, however, can be somehow
stifled by the practical problems posed by the usage barrier between experimental NMR scientists and the
running and interpretation of computational simulations.
The CCP for NMR Crystallography, or CCP-NC, aims at abating this barrier by releasing software tools designed
to make it easier and more intuitive to interpret ab-initio NMR results and compare them with experiment,
as well as automate as much as possible of the process. Its first product, MagresView, has now been fully
released as a live web application and provides the experimental community with the possibility to visualise
and post-process NMR data in the “magres” file format. This format is now being pushed as a new standard for
the field, and MagresView is contributing to its diffusion by providing a standard tool that employs it.
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