Work

Full-Signal Ultrahigh-Resolution NMR by Parameter Estimation

Year: 2025

Type: article

Abstract: Pure shift NMR spectra, in which multiplet structure is suppressed, are widely used but exact a high price in sensitivity. Here we present CUPID (Computer-assisted Undiminished-sensitivity Protocol for Ideal Decoupling), which uses parametric estimation to produce pure shift NMR spectra from easily acquired 2D J-resolved (2DJ) data sets. Unlike previous practical methods for broadband pure shift NMR, it makes use of all of the available signal. CUPID is therefore effective even at sample concentrations where current methods are too insensitive to yield usable spectra. As an additional benefit, the estimation method used allows the extraction of individual multiplet structures from overlapping spectra. CUPID is freely available through NMR Estimation in Python (NMR-EsPy), an open-source package with a simple-to-use API, and comes with a graphical user interface that is accessible via Topspin, a widely used NMR software platform.

Source: Analytical Chemistry

DOI: 10.1021/acs.analchem.5c03446

Authors: Simon G. Hulse, Mathias Nilsson, Gareth A. Morris, Mohammadali Foroozandeh

Institutions: University of Oxford, University of Manchester

Language: English

Topic: Advanced NMR Techniques and Applications

Subfield: Spectroscopy

Field: Chemistry

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $4,500

Funders: Royal Society, Engineering and Physical Sciences Research Council