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

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.

SUBMITTER: Brinks Sorensen M 

PROVIDER: S-EPMC11407975 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature