Work

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

Year: 2024

Type: article

Abstract: 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.

Source: Heliyon

DOI: 10.1016/j.heliyon.2024.e36998

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

Institutions: Technical University of Denmark, University of Copenhagen

Language: English

Topic: Advanced NMR Techniques and Applications

Subfield: Spectroscopy

Field: Chemistry

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $2,100

Funders: Villum Fonden, National Research Foundation, Danmarks Grundforskningsfond