van Meerten S G J, Franssen W M J, Kentgens A P M
Radboud University, Institute for Molecules and Materials (IMM), Magnetic Resonance Research Center, Heyendaalseweg 135, 6525 AJ Nijmegen, The Netherlands.
Radboud University, Institute for Molecules and Materials (IMM), Magnetic Resonance Research Center, Heyendaalseweg 135, 6525 AJ Nijmegen, The Netherlands.
J Magn Reson. 2019 Apr;301:56-66. doi: 10.1016/j.jmr.2019.02.006. Epub 2019 Mar 1.
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.
对于固态核磁共振（NMR）或非常规实验而言，仅有数量非常有限的现代处理和模拟软件包可供使用。因此，我们开发了ssNake，这是一款NMR处理程序，它提供了交互式和基于脚本的处理工具。ssNake主要用于固态NMR实验，但也可用于液态实验。它能够读取各种数据格式，包括来自所有主要光谱仪供应商的数据格式。它具有广泛的拟合能力，可用于光谱反褶积。ssNake还具有能够同时拟合多个光谱（或曲线）的独特功能，其中部分或所有参数是共享的。例如，此方法可用于同时拟合不同磁场下的四极光谱。这使得能够准确确定四极和化学位移参数。ssNake还提供了一种使用外部模拟程序（如SIMPSON）进行拟合的方法。这使得拟合非常通用，因为它将实验数据和模拟软件结合在了一起。
