Structural Significance and Reference Value of High-Precision Coupling Constants and Raw Data Sharing

Analytical Chemistry 2026

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Authors: Daniela Rebollar-Ramos, Ayşegül Çaşkurlu Öz, Guy H. Harris, James McAlpine, Shao-Nong Chen, Guido F. Pauli
DOI: 10.1021/acs.analchem.5c08076
Cited by: 1
References: 44

Abstract

couplings of geometrically conserved fragments are true constants, with only 0.02 Hz experimental variation. This allows the creation of very simple yet powerful digital reference materials (dRMs) for structural fragments, termed fragment dRMs, suitable for FAIR dissemination. The outcomes exemplify how accessible raw NMR data, coupled with advanced spin analysis, enhance structural specificity and enable structural discrimination of fragments and/or moieties across larger (metabolomic) compound sets. This once more highlights the benefits of open data practices for reproducible, high-resolution NMR analysis.

Fields of Study & Subjects

Metabolomics and Mass Spectrometry Studies Advanced NMR Techniques and Applications Molecular spectroscopy and chirality

Publication details

Journal / source
Analytical Chemistry
Publisher
American Chemical Society (ACS)
Volume
98
Issue
23
Pages
16886–16897
Publication date
2 June 2026
Language
EN