A regionally strategic NMR spectrometer with globally unique high pressure and reaction monitoring capability

Lead Research Organisation: University of Manchester
Department Name: Chemistry

Abstract

Nuclear magnetic resonance (NMR) spectroscopy is one of the most useful methods for studying the structures and behaviours of molecules, and is of critical importance both in understanding the world around us and in developing new technologies. It is a powerful tool for determining the structures of pure compounds, the characteristics and composition of materials, and for monitoring chemical reactions.

Chemists, and materials and life scientists, fight a continual battle to extract qualitative and quantitative information from the increasingly complex fruits of their research. The utility of NMR spectrometers has made them ubiquitous in chemistry departments. However, as more and more complex problems are tackled, extracting the chemical information needed is becoming increasingly difficult with standard NMR instrumentation. Many spectra are either too complex to analyse, with too many overlapped signals, or have signal strengths below the detection limit.

A new high sensitivity, high resolution NMR spectrometer is urgently needed in Manchester to support advances in the physical sciences. The instrument will operate at a 1H frequency of 700 MHz, giving very high resolution, and will be equipped with a liquid helium-cooled probe, giving very high sensitivity and a low limit of detection for liquid samples. It will also have the capability to study a wide range of nuclei in the solid state. The spectrometer will be integratable into a high pressure system that flows chemical reaction mixtures through the instrument, allowing reactant and product concentrations to be measured in real time and providing unique access to information about high pressure reaction behaviour.

The instrument will underpin a broad range of research areas including Catalysis, Chemical Reaction Dynamics and Mechanisms, Synthetic Organic Chemistry, Synthetic Supramolecular Chemistry, Polymer Materials, Energy Storage, Functional Ceramics and Inorganics, Nuclear Fission, Synthetic Coordination Chemistry, Synthetic Biology, and Chemical Biology and Biological Chemistry.

The proposed spectrometer will provide regionally strategic capabilities - high sensitivity and high resolution, optimised for chemical applications - and underpin and complement EPSRC facilities and high field NMR instrumentation nationally.

Publications

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Yang X (2023) Bismuth-Catalyzed Amide Reduction. in Angewandte Chemie (International ed. in English)

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Taylor DA (2021) SABRE-enhanced real-time pure shift NMR spectroscopy. in Magnetic resonance in chemistry : MRC

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Taylor D (2023) Ultra-selective 1D clean in-phase correlation spectroscopy in Chemical Communications

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Suriya P (2024) Ethanol Steam Reforming over Ni/ZSM-5 Nanosheet for Hydrogen Production in Chinese Journal of Chemical Engineering

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Seed JA (2022) A Series of Rare-Earth Mesoionic Carbene Complexes. in Chemistry (Weinheim an der Bergstrasse, Germany)

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Ma Y (2022) Direct Observation of Ammonia Storage in UiO-66 Incorporating Cu(II) Binding Sites in Journal of the American Chemical Society

 
Description The UK Dynamic Nuclear Polarisation Magic Angle Spinning NMR Facility
Amount £2,867,300 (GBP)
Funding ID EP/W021463/1 
Organisation Engineering and Physical Sciences Research Council (EPSRC) 
Sector Public
Country United Kingdom
Start 04/2022 
End 04/2027
 
Title Acetone NMR data 
Description Raw, unprocessed NMR spectra obtained in d-acetone 
Type Of Material Database/Collection of data 
Year Produced 2023 
Provided To Others? Yes  
Impact Dataset supporting research article. Allows results to be more easily reproduced by other researchers. 
URL https://figshare.manchester.ac.uk/articles/dataset/Acetone_NMR_data/24771504
 
Title Convection-compensated pure shift NMR 
Description This archive contains all raw experimental data files, macros, pulse sequence code, shaped pulse definitions and Mathematica notebooks to support the article "Convection-compensated pure shift NMR: how to stop convection ruining experiments." 
Type Of Material Database/Collection of data 
Year Produced 2023 
Provided To Others? Yes  
Impact Dataset supporting research article. Allows results to be more easily reproduced by other researchers. 
URL https://figshare.manchester.ac.uk/articles/dataset/Convection-compensated_pure_shift_NMR/23864202
 
Title Kinetic NMR spectra 700MHz 
Description Raw NMR files for Kinetic studies of thread exchange 
Type Of Material Database/Collection of data 
Year Produced 2023 
Provided To Others? Yes  
Impact Dataset supporting research article. Allows results to be more easily reproduced by other researchers. 
URL https://figshare.manchester.ac.uk/articles/dataset/Kinetic_NMR_spectra_700MHz/24771522
 
Title Parameter estimation simulation data COPASI 
Description Parameter estimation results COPASI 1-10 
Type Of Material Database/Collection of data 
Year Produced 2023 
Provided To Others? Yes  
Impact Dataset supporting research article. Allows results to be more easily reproduced by other researchers. 
URL https://figshare.manchester.ac.uk/articles/dataset/Parameter_estimation_simulation_data_COPASI/24771...
 
Title Pure Shift 2D NMR Spectroscopy 
Description raw experimental data for the book chapter "Pure Shift 2D NMR Spectroscopy" 
Type Of Material Database/Collection of data 
Year Produced 2022 
Provided To Others? Yes  
Impact Dataset supporting book chapter. Allows results to be more easily reproduced by other researchers. 
URL https://figshare.manchester.ac.uk/articles/dataset/Pure_Shift_2D_NMR_Spectroscopy/19729807
 
Title Solvent suppression in pure shift NMR 
Description This folder contains all NMR raw data for the publication entitled "Solvent suppression in pure shift NMR", as well as relevant pulse programs for Bruker spectrometers. Detailed description of the folder contain can be found in the read-me file. 
Type Of Material Database/Collection of data 
Year Produced 2023 
Provided To Others? Yes  
Impact Dataset supporting research article. Allows results to be more easily reproduced by other researchers. 
URL https://figshare.manchester.ac.uk/articles/dataset/Solvent_suppression_in_pure_shift_NMR/24600114
 
Title T1 Relaxation data NMR 
Description T1 Paramagnetic NMR raw data 
Type Of Material Database/Collection of data 
Year Produced 2023 
Provided To Others? Yes  
Impact Dataset supporting research article. Allows results to be more easily reproduced by other researchers. 
URL https://figshare.manchester.ac.uk/articles/dataset/T1_Relaxation_data_NMR/24771678
 
Title Thermodynamic NMR data 
Description Thermodynamic data Paramagnetic NMR 
Type Of Material Database/Collection of data 
Year Produced 2023 
Provided To Others? Yes  
Impact Dataset supporting research article. Allows results to be more easily reproduced by other researchers. 
URL https://figshare.manchester.ac.uk/articles/dataset/Thermodynamic_NMR_data/24771705
 
Title Toluene NMR data 
Description Raw NMR data recorded in d-toluene 
Type Of Material Database/Collection of data 
Year Produced 2023 
Provided To Others? Yes  
Impact Dataset supporting research article. Allows results to be more easily reproduced by other researchers. 
URL https://figshare.manchester.ac.uk/articles/dataset/Toluene_NMR_data/24771711
 
Title Ultra selective 1D clean in phase correlation spectroscopy - Publication Data 
Description Raw experimental and simulation data, and pulse programs for GEMSTONE COSY experiments. 
Type Of Material Database/Collection of data 
Year Produced 2023 
Provided To Others? Yes  
Impact Dataset supporting research article. Allows results to be more easily reproduced by other researchers. 
URL https://figshare.manchester.ac.uk/articles/dataset/Ultra_selective_1D_clean_in_phase_correlation_spe...
 
Title Ultra selective 1D clean in phase correlation spectroscopy - Publication Data 
Description Raw experimental and simulation data, and pulse programs for GEMSTONE COSY experiments. 
Type Of Material Database/Collection of data 
Year Produced 2023 
Provided To Others? Yes  
Impact Dataset supporting research article. Allows results to be more easily reproduced by other researchers. 
URL https://figshare.manchester.ac.uk/articles/dataset/Ultra_selective_1D_clean_in_phase_correlation_spe...