This paper describes the principles and gives example of the use of a versatile computer program that enables modelling (fitting) of solid-state NMR spectra in one or two dimensions. This program is freely available on our Web site and people acknowledge its use by citing this reference paper.

  Does it describe a new discovery or a new methodology that's useful to others?

The paper describes state-of-the-art modeling of solid-state NMR spectra. It enables computation of the better matched NMR parameters (isotropic chemical shift, chemical shift anisotropy, quadrupolar interaction) in various NMR experiments, including two-dimensional experiments. The program described in this paper has nearly no equivalent worldwide.

  Could you summarize the significance of your paper in layman's terms?

The program described in the paper enables rapid and reliable interpretation of solid-state NMR data acquired using simple or more complex experiments (1D, CP-MAS, homo- and heteronuclear correlations) which are becoming of major importance for the understanding of the detailed mechanisms of solid-state chemistry synthesis processes.

  How did you become involved in this research?

We are working in the field of application of solid-state NMR techniques for more that 15 years, developing new techniques and applying them to solid-state chemistry, materials science, and engineering problems. Our laboratory is also a European facility for "High Resolution Solid State and High Temperature NMR" (HPRI 1999-00042) and receives visitors from many European countries. We have collaborations world-wide and this paper is cosigned between persons involved in developing fitting algorithms and users from the UK and the USA.

Dominique Massiot
Directeur de Recherche, head of NMR research group
CRMHT-CNRS
Orléans, France