Heliyon (Sep 2024)

NMR-Onion - a transparent multi-model based 1D NMR deconvolution algorithm

  • Mathies Brinks Sørensen,
  • Michael Riis Andersen,
  • Mette-Maya Siewertsen,
  • Rasmus Bro,
  • Mikael Lenz Strube,
  • Charlotte Held Gotfredsen

Journal volume & issue
Vol. 10, no. 17
p. e36998

Abstract

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We introduce NMR-Onion, an open-source, computationally efficient algorithm based on Python and PyTorch, designed to facilitate the automatic deconvolution of 1D NMR spectra. NMR-Onion features two innovative time-domain models capable of handling asymmetric non-Lorentzian line shapes. Its core components for resolution-enhanced peak detection and digital filtering of user-specified key regions ensure precise peak prediction and efficient computation. The NMR-Onion framework includes three built-in statistical models, with automatic selection via the BIC criterion. Additionally, NMR-Onion assesses the repeatability of results by evaluating post-modeling uncertainty. Using the NMR-Onion algorithm helps to minimize excessive peak detection.

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