Automatic fitting of multiple-field solid-state NMR spectra

Perras, Frédéric A.; Paterson, Alexander L.

doi:10.1016/j.ssnmr.2024.101935

Title: Automatic fitting of multiple-field solid-state NMR spectra

Journal Article · 07 April 2024 · Solid State Nuclear Magnetic Resonance

DOI: https://doi.org/10.1016/j.ssnmr.2024.101935 · OSTI ID:2337493

^[1]; Paterson, Alexander L. ^[2]

Ames Lab., and Iowa State Univ., Ames, IA (United States)
Univ. of Wisconsin, Madison, WI (United States)

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. Importantly, 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.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE); National Science Foundation (NSF); National Institutes of Health (NIH)

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 2337493

Report Number(s):: IS-J--11,296

Journal Information:: Solid State Nuclear Magnetic Resonance, Journal Name: Solid State Nuclear Magnetic Resonance Vol. 131; ISSN 0926-2040

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
NMR software
lineshape fitting
quadrupolar nuclei
random search
solid-state NMR

Title: Automatic fitting of multiple-field solid-state NMR spectra

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References (53)

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