Seedless: on-the-fly pulse calculation for NMR experiments

Charles J. Buchanan, Gaurav Bhole, Gogulan Karunanithy, Virginia Casablancas-Antràs, Adeline W. J. Poh, Benjamin G. Davis, Jonathan A. Jones () and Andrew J. Baldwin ()
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Charles J. Buchanan: Dorothy Crowfoot Hodgkin Building
Gaurav Bhole: University of Oxford
Gogulan Karunanithy: Oxford University
Virginia Casablancas-Antràs: Dorothy Crowfoot Hodgkin Building
Adeline W. J. Poh: Harwell Science and Innovation Campus
Benjamin G. Davis: Harwell Science and Innovation Campus
Jonathan A. Jones: University of Oxford
Andrew J. Baldwin: Dorothy Crowfoot Hodgkin Building

Nature Communications, 2025, vol. 16, issue 1, 1-15

Abstract: Abstract NMR experiments require sequences of radio frequency (RF) pulses to manipulate nuclear spins. Signal is lost due to non-uniform excitation of nuclear spins resonating at different energies (chemical shifts) and inhomogeneity in the RF unavoidably generated by hardware over the sample volume. To overcome this, we present Seedless, a tool to calculate NMR pulses that compensate for these effects to enhance control of magnetisation and boost signal. As calculations take only a few seconds using an optimised GRadient Ascent Pulse Engineering (GRAPE) implementation, this now allows pulses to be generated in a few seconds, allowing them to be optimised for individual samples and spectrometers (“on-the-fly”). Each calculated pulse requires bands of chemical shift to be identified, over which one of 4 transforms will be performed, selected from a set that covers all commonly used applications. Using imaging experiments, we demonstrate our pulses effectively both increase the size of the coil volume and signal-to-noise in all experiments. We illustrate the approach by showing sensitivity gains in 1, 2 and 3D applications suitable for chemical and biological NMR. Seedless provides a means to enhance sensitivity in all pulse sequences in a manner that can be tailored to different samples and hardware being used.

Date: 2025
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DOI: 10.1038/s41467-025-61663-8

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