ssNake: A cross-platform open-source NMR data processing and fitting application

Abstract

For solid-state NMR or for unconventional experiments only a very limited number of modern processing and simulation software packages are available. For this reason, we have developed ssNake, an NMR processing program which provides both interactive and script-based processing tools. ssNake is aimed at solid-state NMR experiments, but can also be used for liquid-state experiments. It can read various data formats, including those from all major spectrometer vendors. It has extensive fitting capabilities, which can be used for spectrum deconvolution. ssNake also provides the unique feature of being able to fit multiple spectra (or curves) simultaneously, where some or all of its parameters are shared. This method can be used, for example, to fit quadrupole spectra at various magnetic fields simultaneously. This allows the quadrupole and chemical shift parameters to be accurately determined. ssNake also provides a method of fitting using external simulation programs, such as SIMPSON. This makes fitting very versatile, as it brings together experimental data and simulation software.