NMR Spectroscopy- Combining computation and experiment
21 Feb 2018
-   S. Sturniolo (CCP-NC)



Nuclear Magnetic Resonance (NMR) has historically been a fundamental technique to explore the molecular structure of new substances.




CoSeC_Logo_high-res.jpgToday, 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.

Full case study

Contact: O'Sullivan, Marion (STFC,RAL,SC)