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  1. Article ; Online: SimpleNMR: An interactive graph network approach to aid constitutional isomer verification using standard 1D and 2D NMR experiments.

    Hughes, Eric / Kenwright, Alan M

    Magnetic resonance in chemistry : MRC

    2024  

    Abstract: Despite progress in computer automated solutions, constitutional isomer verification by NMR using one- and two-dimensional data sets is still, in the main, a manual, user-intensive activity that is challenging for a number of reasons. These include the ... ...

    Abstract Despite progress in computer automated solutions, constitutional isomer verification by NMR using one- and two-dimensional data sets is still, in the main, a manual, user-intensive activity that is challenging for a number of reasons. These include the problem of simultaneously keeping track of the information from a number of separate NMR experiments and the difficulty of another researcher subsequently verifying the assignments made without having to independently repeat the whole analysis. This paper describes a graphical interactive approach that overcomes some of these problems. By using concepts used to visualise graph networks, we have been able to represent the NMR data in a manner that highlights directly the link between the different NMR experiments and the molecule of interest. Furthermore, by making the graph networks interactive, a user can easily validate and correct the assignment and understand the decisions made in arriving at the solution. We have developed a usable proof-of-concept computer program, 'simpleNMR', written in Python to illustrate the ideas and approach.
    Language English
    Publishing date 2024-03-06
    Publishing country England
    Document type Journal Article
    ZDB-ID 1475029-6
    ISSN 1097-458X ; 0749-1581
    ISSN (online) 1097-458X
    ISSN 0749-1581
    DOI 10.1002/mrc.5441
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  2. Article ; Online: Using Chiral Auxiliaries to Mimic the Effect of Chiral Media on the Structure of Lanthanide(III) Complexes Common in Bioimaging and Diagnostic MRI.

    Nielsen, Lea Gundorff / Andersen, Helene O B / Kenwright, Alan M / Platas-Iglesias, Carlos / So Rensen, Thomas Just

    Inorganic chemistry

    2024  Volume 63, Issue 17, Page(s) 7560–7570

    Abstract: Ln·DOTA] ...

    Abstract [Ln·DOTA]
    MeSH term(s) Magnetic Resonance Imaging ; Lanthanoid Series Elements/chemistry ; Coordination Complexes/chemistry ; Coordination Complexes/chemical synthesis ; Coordination Complexes/pharmacology ; Stereoisomerism ; Molecular Structure ; Heterocyclic Compounds, 1-Ring/chemistry ; Amides/chemistry ; Contrast Media/chemistry ; Contrast Media/pharmacology
    Chemical Substances Lanthanoid Series Elements ; Coordination Complexes ; 1,4,7,10-tetraazacyclododecane- 1,4,7,10-tetraacetic acid (1HTE449DGZ) ; Heterocyclic Compounds, 1-Ring ; Amides ; Contrast Media
    Language English
    Publishing date 2024-04-13
    Publishing country United States
    Document type Journal Article
    ZDB-ID 1484438-2
    ISSN 1520-510X ; 0020-1669
    ISSN (online) 1520-510X
    ISSN 0020-1669
    DOI 10.1021/acs.inorgchem.3c01589
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  3. Article ; Online: Compressed NMR: Combining compressive sampling and pure shift NMR techniques.

    Aguilar, Juan A / Kenwright, Alan M

    Magnetic resonance in chemistry : MRC

    2018  Volume 56, Issue 10, Page(s) 983–992

    Abstract: Historically, the resolution of multidimensional nuclear magnetic resonance (NMR) has been orders of magnitude lower than the intrinsic resolution that NMR spectrometers are capable of producing. The slowness of Nyquist sampling as well as the existence ... ...

    Abstract Historically, the resolution of multidimensional nuclear magnetic resonance (NMR) has been orders of magnitude lower than the intrinsic resolution that NMR spectrometers are capable of producing. The slowness of Nyquist sampling as well as the existence of signals as multiplets instead of singlets have been two of the main reasons for this underperformance. Fortunately, two compressive techniques have appeared that can overcome these limitations. Compressive sensing, also known as compressed sampling (CS), avoids the first limitation by exploiting the compressibility of typical NMR spectra, thus allowing sampling at sub-Nyquist rates, and pure shift techniques eliminate the second issue "compressing" multiplets into singlets. This paper explores the possibilities and challenges presented by this combination (compressed NMR). First, a description of the CS framework is given, followed by a description of the importance of combining it with the right pure shift experiment. Second, examples of compressed NMR spectra and how they can be combined with covariance methods will be shown.
    Language English
    Publishing date 2018-02-08
    Publishing country England
    Document type Journal Article
    ZDB-ID 1475029-6
    ISSN 1097-458X ; 0749-1581
    ISSN (online) 1097-458X
    ISSN 0749-1581
    DOI 10.1002/mrc.4705
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  4. Article: Chelating chloride using binuclear lanthanide complexes in water.

    Alexander, Carlson / Thom, James A / Kenwright, Alan M / Christensen, Kirsten E / Sørensen, Thomas Just / Faulkner, Stephen

    Chemical science

    2022  Volume 14, Issue 5, Page(s) 1194–1204

    Abstract: Halide recognition by supramolecular receptors and coordination complexes in water is a long-standing challenge. In this work, we report chloride binding in water and in competing media by pre-organised binuclear kinetically inert lanthanide complexes, ... ...

    Abstract Halide recognition by supramolecular receptors and coordination complexes in water is a long-standing challenge. In this work, we report chloride binding in water and in competing media by pre-organised binuclear kinetically inert lanthanide complexes, bridged by flexible -(CH
    Language English
    Publishing date 2022-12-27
    Publishing country England
    Document type Journal Article
    ZDB-ID 2559110-1
    ISSN 2041-6539 ; 2041-6520
    ISSN (online) 2041-6539
    ISSN 2041-6520
    DOI 10.1039/d2sc05417e
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Article ; Online: Coherence transfer delay optimisation in PSYCOSY experiments.

    Kenwright, Alan M / Aguilar, Juan A / Koley Seth, Banabithi / Kuprov, Ilya

    Magnetic resonance in chemistry : MRC

    2019  Volume 58, Issue 1, Page(s) 51–55

    Abstract: PSYCOSY is an f1 broadband homonuclear decoupled version of the COSY nuclear magnetic resonance pulse sequence. Here, we investigate by a combination of experimental measurements, spatially distributed spin dynamics simulations, and analytical ... ...

    Abstract PSYCOSY is an f1 broadband homonuclear decoupled version of the COSY nuclear magnetic resonance pulse sequence. Here, we investigate by a combination of experimental measurements, spatially distributed spin dynamics simulations, and analytical predictions the coherence evolution delay necessary in PSYCOSY experiments to ensure intensity discrimination in favour of the correlations typically arising from short range (
    Language English
    Publishing date 2019-07-22
    Publishing country England
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ZDB-ID 1475029-6
    ISSN 1097-458X ; 0749-1581
    ISSN (online) 1097-458X
    ISSN 0749-1581
    DOI 10.1002/mrc.4920
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  6. Article ; Online: Solution-state behaviour of algal mono-uronates evaluated by pure shift and compressive sampling NMR techniques.

    Rowbotham, Jack S / Aguilar, Juan A / Kenwright, Alan M / Greenwell, H Christopher / Dyer, Philip W

    Carbohydrate research

    2020  Volume 495, Page(s) 108087

    Abstract: Sodium salts of the algal uronic-acids, d-mannuronic acid (HManA) and l-guluronic acid (HGulA) have been isolated and characterised in solution by nuclear magnetic resonance (NMR) spectroscopy. A suite of recently-described NMR experiments (including ... ...

    Abstract Sodium salts of the algal uronic-acids, d-mannuronic acid (HManA) and l-guluronic acid (HGulA) have been isolated and characterised in solution by nuclear magnetic resonance (NMR) spectroscopy. A suite of recently-described NMR experiments (including pure shift and compressive sampling techniques) were used to provide confident assignments of the pyranose forms of the two uronic acids at various pD values (from 7.5 to 1.4). The resulting high resolution spectra were used to determine several previously unknown parameters for the two acids, including their pK
    MeSH term(s) Biomass ; Magnetic Resonance Spectroscopy ; Molecular Conformation ; Solutions ; Uronic Acids/chemistry
    Chemical Substances Solutions ; Uronic Acids
    Language English
    Publishing date 2020-07-12
    Publishing country Netherlands
    Document type Journal Article
    ZDB-ID 1435-7
    ISSN 1873-426X ; 0008-6215
    ISSN (online) 1873-426X
    ISSN 0008-6215
    DOI 10.1016/j.carres.2020.108087
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Bonn / Germany

    Z 2002/704: Show issues
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  7. Article: Solution-state behaviour of algal mono-uronates evaluated by pure shift and compressive sampling NMR techniques

    Rowbotham, Jack S / Aguilar, Juan A / Kenwright, Alan M / Greenwell, H. Christopher / Dyer, Philip W

    Carbohydrate research. 2020 Sept., v. 495

    2020  

    Abstract: Sodium salts of the algal uronic-acids, d-mannuronic acid (HManA) and l-guluronic acid (HGulA) have been isolated and characterised in solution by nuclear magnetic resonance (NMR) spectroscopy. A suite of recently-described NMR experiments (including ... ...

    Abstract Sodium salts of the algal uronic-acids, d-mannuronic acid (HManA) and l-guluronic acid (HGulA) have been isolated and characterised in solution by nuclear magnetic resonance (NMR) spectroscopy. A suite of recently-described NMR experiments (including pure shift and compressive sampling techniques) were used to provide confident assignments of the pyranose forms of the two uronic acids at various pD values (from 7.5 to 1.4). The resulting high resolution spectra were used to determine several previously unknown parameters for the two acids, including their pKₐ values, the position of their isomeric equilibria, and their propensity to form furanurono-6,3-lactones. For each of the three parameters, comparisons are drawn with the behaviour of the related D-glucuronic (HGlcA) and D-galacturonic acids (HGalA), which have been previously studied extensively. This paper demonstrates how these new NMR spectroscopic techniques can be applied to better understand the properties of polyuronides and uronide-rich macroalgal biomass.
    Keywords biomass ; macroalgae ; nuclear magnetic resonance spectroscopy ; polyuronides ; research ; sodium
    Language English
    Dates of publication 2020-09
    Publishing place Elsevier Ltd
    Document type Article
    Note NAL-AP-2-clean
    ZDB-ID 1435-7
    ISSN 1873-426X ; 0008-6215
    ISSN (online) 1873-426X
    ISSN 0008-6215
    DOI 10.1016/j.carres.2020.108087
    Database NAL-Catalogue (AGRICOLA)

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    In stock of ZB MED Bonn / Germany

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  8. Article ; Online: Preparation and complete (1) H and (13)C assignment of some pentacyclo[5.4.0.0(2,6).0(3,10).0(5,9)]undecane-8,11-dione (PCUD) derivatives.

    Kenwright, Alan M / Sellars, Jonathan D

    Magnetic resonance in chemistry : MRC

    2012  Volume 50, Issue 12, Page(s) 803–808

    Abstract: The preparation of a number of alkyl and alkoxy derivatives of pentacyclo[5.4.0.0(2,6).0(3,10).0(5,9)]undecane-8,11-dione derivatives utilising a cheap, practical, low energy, 'green', single-pass continuous flow photochemical reactor is reported. Their ( ...

    Abstract The preparation of a number of alkyl and alkoxy derivatives of pentacyclo[5.4.0.0(2,6).0(3,10).0(5,9)]undecane-8,11-dione derivatives utilising a cheap, practical, low energy, 'green', single-pass continuous flow photochemical reactor is reported. Their (1)H and (13)C NMR spectra are fully assigned, revealing some general characteristics not previously reported for this class of compound, which should aid the assignment and prediction of the NMR spectra of PCUD derivatives.
    Language English
    Publishing date 2012-12
    Publishing country England
    Document type Journal Article
    ZDB-ID 1475029-6
    ISSN 1097-458X ; 0749-1581
    ISSN (online) 1097-458X
    ISSN 0749-1581
    DOI 10.1002/mrc.3879
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  9. Article: Bimetallic lanthanide complexes that display a ratiometric response to oxygen concentrations.

    Sørensen, Thomas Just / Kenwright, Alan M / Faulkner, Stephen

    Chemical science

    2015  Volume 6, Issue 3, Page(s) 2054–2059

    Abstract: A pair of hetero-bimetallic lanthanide complexes containing terbium and europium ions have been prepared by coupling kinetically stable complexes together using an Ugi methodology to incorporate a naphthyl chromophore. Both complexes exhibit emission ... ...

    Abstract A pair of hetero-bimetallic lanthanide complexes containing terbium and europium ions have been prepared by coupling kinetically stable complexes together using an Ugi methodology to incorporate a naphthyl chromophore. Both complexes exhibit emission from terbium and europium in solution. The terbium centred emission varies with dissolved oxygen concentration, while the europium intensity remains essentially constant in one of the complexes.
    Language English
    Publishing date 2015-01-12
    Publishing country England
    Document type Journal Article
    ZDB-ID 2559110-1
    ISSN 2041-6539 ; 2041-6520
    ISSN (online) 2041-6539
    ISSN 2041-6520
    DOI 10.1039/c4sc03827d
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  10. Article ; Online: Lanthanide complexes of azidophenacyl-DO3A as new synthons for click chemistry and the synthesis of heterometallic lanthanide arrays.

    Tropiano, Manuel / Kenwright, Alan M / Faulkner, Stephen

    Chemistry (Weinheim an der Bergstrasse, Germany)

    2015  Volume 21, Issue 15, Page(s) 5697–5699

    Abstract: Lanthanide complexes of azidophenacyl DO3A are effective substrates for click reactions with ethyne derivatives, giving rise to aryl triazole appended lanthanide complexes, in which the aryl triazole acts as an effective sensitising chromophore for ... ...

    Abstract Lanthanide complexes of azidophenacyl DO3A are effective substrates for click reactions with ethyne derivatives, giving rise to aryl triazole appended lanthanide complexes, in which the aryl triazole acts as an effective sensitising chromophore for lanthanide luminescence. They also undergo click chemistry with propargylDO3A derivatives, giving rise to heterometallic complexes.
    MeSH term(s) Azides/chemical synthesis ; Azides/chemistry ; Click Chemistry ; Coordination Complexes/chemical synthesis ; Coordination Complexes/chemistry ; Lanthanoid Series Elements/chemical synthesis ; Lanthanoid Series Elements/chemistry ; Luminescence ; Triazoles/chemical synthesis ; Triazoles/chemistry
    Chemical Substances Azides ; Coordination Complexes ; Lanthanoid Series Elements ; Triazoles
    Language English
    Publishing date 2015-03-05
    Publishing country Germany
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ZDB-ID 1478547-X
    ISSN 1521-3765 ; 0947-6539
    ISSN (online) 1521-3765
    ISSN 0947-6539
    DOI 10.1002/chem.201500188
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