The NMR lineshapes produced by half-integer quadrupolar nuclei are sensitive to 11 distinct fit parameters per inequivalent site. To date, automatic fitting routines have failed to replace manual parameter insertion and evaluation due to the importance of local minima and the need for fitting multiple-field magic-angle spinning (MAS) and static spectra simultaneously. Herein we introduce a new tool, AMES-Fit (Automatic Multiple Experiment Simulation and Fitting), to automatically find the global best-fit simulation parameters for a series of multiple-field NMR lineshapes. AMES-Fit uses an adaptive step size random search algorithm to dynamically probe parameter space and requires minimal human input. The best fits are obtained in a few minutes of computation time that would otherwise have required several person-hours of work. The program is freely available and open-source.

中文翻译：

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多场固态核磁共振谱的自动拟合

半整数四极核产生的 NMR 线形对每个不等位点的 11 个不同拟合参数敏感。迄今为止，由于局部最小值的重要性以及同时拟合多场魔角旋转（MAS）和静态光谱的需要，自动拟合例程未能取代手动参数插入和评估。在此，我们引入了一种新工具 AMES-Fit（自动多重实验模拟和拟合），可以自动查找一系列多场 NMR 线形的全局最佳拟合模拟参数。 AMES-Fit 使用自适应步长随机搜索算法来动态探测参数空间，并且需要最少的人工输入。最佳拟合只需几分钟的计算时间即可获得，否则需要几个人小时的工作。该程序是免费且开源的。