Clean PDI-1 SQ: Suppression of HSQC artifacts in 2D proton-detected INADEQUATE spectra by pulse sequence redesign

Justinas Sakas; Dušan Uhrín; Ole W. Sørensen

doi:10.1016/j.jmr.2024.107674

Clean PDI-1 SQ: Suppression of HSQC artifacts in 2D proton-detected INADEQUATE spectra by pulse sequence redesign

Justinas Sakas, Dušan Uhrín^*, Ole W. Sørensen

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

Abstract / Description of output

Proton-detected INADEQUATE NMR experiments are widely used for structure elucidation of small molecules, in particular the implementations that display ¹³C single-quantum rather than double-quantum frequencies in the indirect dimension of 2D spectra. But unfortunately, such spectra in addition to the desired ¹H–¹³C two-bond correlations also contain HSQC artifacts of comparable magnitude. The redesigned versatile experiment presented in this paper requires no compromise based on different ¹³C multiplicities and suppresses the HSQC artifacts that are a source of possible spectral misinterpretation. Demonstration of the new method is shown by applications to typical small molecules of different complexity.

Original language	English
Article number	107674
Journal	Journal of Magnetic Resonance
Volume	362
DOIs	https://doi.org/10.1016/j.jmr.2024.107674
Publication status	Published - 6 Apr 2024

Keywords / Materials (for Non-textual outputs)

ADEQUATE
HSQC artifacts
PDI

Access to Document

10.1016/j.jmr.2024.107674

20240509UhrinJMRFinal published version, 1.11 MBLicence: CC BY

https://www.sciencedirect.com/science/article/pii/S1090780724000582?dgcid=rss_sd_allLicence: Creative Commons: Attribution (CC-BY)

A National Network for Applications of High-Field NMR in the Life and Physical Sciences
Uhrin, D., Barlow, P., Bell, N. & Bramham, J.
EPSRC
1/05/18 → 30/04/21
Project: Research

Clean PDI-1 SQ: suppression of HSQC artifacts in 2D proton-detected INADEQUATE spectra by pulse sequence redesign
Uhrin, D. (Creator), Sakas, J. (Creator) & Sorensen, O. W. (Creator), Edinburgh DataShare, 5 Jun 2024
DOI: 10.7488/ds/7717
Dataset

Cite this

@article{f727c298459e4e74bbbc741566d41d1e,

title = "Clean PDI-1 SQ: Suppression of HSQC artifacts in 2D proton-detected INADEQUATE spectra by pulse sequence redesign",

abstract = "Proton-detected INADEQUATE NMR experiments are widely used for structure elucidation of small molecules, in particular the implementations that display 13C single-quantum rather than double-quantum frequencies in the indirect dimension of 2D spectra. But unfortunately, such spectra in addition to the desired 1H–13C two-bond correlations also contain HSQC artifacts of comparable magnitude. The redesigned versatile experiment presented in this paper requires no compromise based on different 13C multiplicities and suppresses the HSQC artifacts that are a source of possible spectral misinterpretation. Demonstration of the new method is shown by applications to typical small molecules of different complexity.",

keywords = "ADEQUATE, HSQC artifacts, PDI",

author = "Justinas Sakas and Du{\v s}an Uhr{\'i}n and S{\o}rensen, {Ole W.}",

note = "Publisher Copyright: {\textcopyright} 2024",

year = "2024",

month = apr,

day = "6",

doi = "10.1016/j.jmr.2024.107674",

language = "English",

volume = "362",

journal = "Journal of Magnetic Resonance",

issn = "1090-7807",

publisher = "Elsevier",

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TY - JOUR

T1 - Clean PDI-1 SQ

T2 - Suppression of HSQC artifacts in 2D proton-detected INADEQUATE spectra by pulse sequence redesign

AU - Sakas, Justinas

AU - Uhrín, Dušan

AU - Sørensen, Ole W.

PY - 2024/4/6

Y1 - 2024/4/6

N2 - Proton-detected INADEQUATE NMR experiments are widely used for structure elucidation of small molecules, in particular the implementations that display 13C single-quantum rather than double-quantum frequencies in the indirect dimension of 2D spectra. But unfortunately, such spectra in addition to the desired 1H–13C two-bond correlations also contain HSQC artifacts of comparable magnitude. The redesigned versatile experiment presented in this paper requires no compromise based on different 13C multiplicities and suppresses the HSQC artifacts that are a source of possible spectral misinterpretation. Demonstration of the new method is shown by applications to typical small molecules of different complexity.

AB - Proton-detected INADEQUATE NMR experiments are widely used for structure elucidation of small molecules, in particular the implementations that display 13C single-quantum rather than double-quantum frequencies in the indirect dimension of 2D spectra. But unfortunately, such spectra in addition to the desired 1H–13C two-bond correlations also contain HSQC artifacts of comparable magnitude. The redesigned versatile experiment presented in this paper requires no compromise based on different 13C multiplicities and suppresses the HSQC artifacts that are a source of possible spectral misinterpretation. Demonstration of the new method is shown by applications to typical small molecules of different complexity.

KW - ADEQUATE

KW - HSQC artifacts

KW - PDI

U2 - 10.1016/j.jmr.2024.107674

DO - 10.1016/j.jmr.2024.107674

M3 - Article

AN - SCOPUS:85190153368

SN - 1090-7807

VL - 362

JO - Journal of Magnetic Resonance

JF - Journal of Magnetic Resonance

M1 - 107674

ER -

Clean PDI-1 SQ: Suppression of HSQC artifacts in 2D proton-detected INADEQUATE spectra by pulse sequence redesign

Abstract / Description of output

Keywords / Materials (for Non-textual outputs)

Access to Document

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Projects

A National Network for Applications of High-Field NMR in the Life and Physical Sciences

Datasets

Clean PDI-1 SQ: suppression of HSQC artifacts in 2D proton-detected INADEQUATE spectra by pulse sequence redesign

Cite this