Full-Signal Ultrahigh-Resolution NMR by Parameter Estimation
Simon G. Hulse, Mathias Nilsson, Gareth A. Morris, Mohammadali Foroozandeh
TL;DR
A new method called CUPID improves NMR sensitivity by using all available signal, enabling high-resolution spectra even at low sample concentrations.
Contribution
CUPID introduces a novel parameter estimation approach for pure shift NMR that utilizes full signal from 2DJ data.
Findings
CUPID produces usable spectra at lower concentrations than existing methods.
The method allows extraction of individual multiplet structures from overlapping signals.
CUPID is available as an open-source Python package with a user-friendly interface.
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…
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Taxonomy
TopicsNMR spectroscopy and applications · Advanced NMR Techniques and Applications · Atomic and Subatomic Physics Research