Automatic fitting of multiple-field solid-state NMR spectra.

Frédéric A Perras, Alexander L Paterson

Abstract read

In one paragraph

Article in Solid state nuclear magnetic resonance, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

0numbers the graph read from it

0cells of the map it votes in

1citing papers in PubMed

–field-weighted citation impact

1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

1 citing paper in PubMed.

Acquisition ofThe journal of physical chemistry letters · 2025
Article

4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

2 authors.

Frédéric A PerrasChemical and Biological Sciences Division, Ames National Laboratory, Ames, IA, 50011, United States; Department of Chemistry, Iowa State University, Ames, IA, 50011, United States. Electronic address: fperras@ameslab.gov.

Alexander L PatersonNational Magnetic Resonance Facility at Madison, University of Wisconsin-Madison, Madison, WI, 53706, United States.

Funding

Technologies for Solid-State NMR Data CollectionP41GM136463 · NIGMS · UNIVERSITY OF WISCONSIN-MADISON · PI WESTLER, WILLIAM MILO · 2021 to 2025

$6.4M

NMR User Program at NMRFAMR24GM141526 · NIGMS · UNIVERSITY OF WISCONSIN-MADISON · PI Katherine Anne Henzler-Wildman · 2021 to 2026

$6.4M

Acquisition of Bruker 900 MHz NEO console and probesS10OD034243 · OD · UNIVERSITY OF WISCONSIN-MADISON · PI HENZLER-WILDMAN, KATHERINE ANNE · 2023 to 2023

$1.5M

NIGMS NIH HHS P41 GM136463NIGMS NIH HHS R24 GM141526NIH HHS S10 OD034243

6 · The paper itself

Abstract

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.

Indexed as

Lineshape fittingNMR softwareQuadrupolar nucleiRandom searchSolid-state NMR

Identifiers

PMID38603990

DOI10.1016/j.ssnmr.2024.101935

PMCPMC11959676

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Registered trials

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.