RUS  ENG
Full version
JOURNALS // Mendeleev Communications // Archive

Mendeleev Commun., 2026 Volume 36, Issue 3, Pages 245–256 (Mi mendc7440)

Focus Article

Statistical methods in the NMR spectral analysis

L. B. Krivdin

A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences, 664033 Irkutsk, Russian Federation

Abstract: The present review provides a brief summary of the most popular statistical protocols applied in the NMR spectral analysis: machine-learning, neural network, computer assisted structure elucidation, and DP4-based probability methods, which produced a real breakthrough in the interpretation of challenging NMR spectra. Those protocols are a broad family of related machine-learning and artificial neural network statistical treatments, the latter being on the cutting edge of modern statistical science providing an alternative to the state-of-the-art multidimensional NMR experiments, which are often combined with quantum chemical calculations at different levels of theory.

Keywords: computational NMR, statistical methods, machine-learning, neural network, computer assisted structure elucidation, DP4-based probability methods.

Received: 28.01.2026
Accepted: 19.02.2026

Language: English

DOI: 10.71267/mencom.8004



© Steklov Math. Inst. of RAS, 2026