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2D NMR Spectrum

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Francis Taulelle – One of the best experts on this subject based on the ideXlab platform.

• high resolution structural characterization of two layered aluminophosphates by synchrotron powder diffraction and NMR crystallographies
Chemistry of Materials, 2013
Co-Authors: Boris Bouchevreau, Charlotte Martineau, Caroline Mellotdraznieks, Alain Tuel, Matthew R Suchomel, Julien Trebosc, Olivier Lafon, Jeanpaul Amoureux, Francis Taulelle
Abstract:

The syntheses and structure resolution process of two highly complex powdered aluminophosphates with an original 5:7 Al/P ratio are presented: [Al5(OH)(PO4)3(PO3OH)4] [NH3(CH2)2NH3]2 [2H2O], compound 1, and [Al5(PO4)5(PO3OH)2] [NH3(CH2)3NH3]2 [H2O], compound 2. We have previously reported the structure of the periodic part of 1 by coupling synchrotron powder diffraction and solid-state nuclear magnetic resonance (NMR) crystallographies. With a similar strategy, that is, input of large parts of the building blocks determined by analysis of the 27Al–31P correlation pattern of the two-dimensional (2D) NMR Spectrum in the structure search process, we first determine the periodic structure of 2, using the powder synchrotron diffraction data as cost function. Both 1 and 2 are layered materials, in which the inorganic layers contain five P and seven Al inequivalent atoms, with aluminum atoms that are found in three different coordination states, AlO4, AlO5, and AlO6, and the interlayer space contains the amines …

• High-Resolution Structural Characterization of Two Layered Aluminophosphates by Synchrotron Powder Diffraction and NMR Crystallographies
Chemistry of Materials, 2013
Co-Authors: Boris Bouchevreau, Charlotte Martineau, Alain Tuel, Matthew R Suchomel, Julien Trebosc, Olivier Lafon, Jeanpaul Amoureux, C. Mellot-draznieks, Francis Taulelle
Abstract:

MATERIAUX+ATUThe syntheses and structure resolution process of two highly complex powdered aluminophosphates with an original 5:7 Al/P ratio are presented: [Al-5(OH)(PO4)(3)(PO3OH)(4)] [NH3(CH2)(2)NH3](2) [2H(2)O], compound 1, and [Al-5(PO4)(5)(PO3OH)(2)] [NH3(CH2)(3)NH3](2) [H2O], compound 2. We have previously reported the structure of the periodic part of 1 by coupling synchrotron powder diffraction and solid-state nuclear magnetic resonance (NMR) crystallographies. With a similar strategy, that is, input of large parts of the building blocksdetermined by analysis of the Al-27-P-31 correlation pattern of the two-dimensional (2D) NMR Spectrum in the structure search process, we first determine the periodic structure of 2, using the powder synchrotron diffraction data as cost function. Both 1 and 2 are layered materials, in which the inorganic layers contain five P and seven Alinequivalent atoms, with aluminum atoms that are found in three different coordination states, AlO4, AlO5, and AlO6, and the interlayer space contains the amines and water molecules. In 1, the inorganic layers are stacked on each other with a 42 element of symmetry along the c-axis, while they are stacked with a 180 degrees rotation angle in 2. By analysis of a set of high-resolution 1D and 2D NMR spectra (P-31, Al-27, H-1, N-15, C-13, Al-27-P-31, H-1-P-31, and H-1-N-14) the structure analysis of 1 and 2 is extended beyond the strict periodicity, to which diffraction is restricted, and provides localization of the hydroxyl groups and water molecules in the frameworks and an attempt to correlate the presence of these latter species to the structural features of the two samples is presented. Finally, the dehydration/rehydration processes occurring in these solids are analyzed. The methodology of the structure determination for these dehydrated forms uses the same principles, combining X-ray powder diffraction and solid-state NMR data

• High-Resolution Structural Characterization of Two Layered Aluminophosphates by Synchrotron Powder Diffraction and NMR Crystallographies
Chemistry of Materials, 2013
Co-Authors: Boris Bouchevreau, Charlotte Martineau, Alain Tuel, Matthew R Suchomel, Julien Trebosc, Olivier Lafon, Jeanpaul Amoureux, C. Mellot-draznieks, Francis Taulelle
Abstract:

The syntheses and structure resolution process of two highly complex powdered aluminophosphates with an original 5:7 Al/P ratio are presented: [Al-5(OH)(PO4)(3)(PO3OH)(4)] [NH3(CH2)(2)NH3](2) [2H(2)O], compound 1, and [Al-5(PO4)(5)(PO3OH)(2)] [NH3(CH2)(3)NH3](2) [H2O], compound 2. We have previously reported the structure of the periodic part of 1 by coupling synchrotron powder diffraction and solid-state nuclear magnetic resonance (NMR) crystallographies. With a similar strategy, that is, input of large parts of the building blocksdetermined by analysis of the Al-27-P-31 correlation pattern of the two-dimensional (2D) NMR Spectrum in the structure search process, we first determine the periodic structure of 2, using the powder synchrotron diffraction data as cost function. Both 1 and 2 are layered materials, in which the inorganic layers contain five P and seven Alinequivalent atoms, with aluminum atoms that are found in three different coordination states, AlO4, AlO5, and AlO6, and the interlayer space contains the amines and water molecules. In 1, the inorganic layers are stacked on each other with a 42 element of symmetry along the c-axis, while they are stacked with a 180 degrees rotation angle in 2. By analysis of a set of high-resolution 1D and 2D NMR spectra (P-31, Al-27, H-1, N-15, C-13, Al-27-P-31, H-1-P-31, and H-1-N-14) the structure analysis of 1 and 2 is extended beyond the strict periodicity, to which diffraction is restricted, and provides localization of the hydroxyl groups and water molecules in the frameworks and an attempt to correlate the presence of these latter species to the structural features of the two samples is presented. Finally, the dehydration/rehydration processes occurring in these solids are analyzed. The methodology of the structure determination for these dehydrated forms uses the same principles, combining X-ray powder diffraction and solid-state NMR data.

Sean E. Barrett – One of the best experts on this subject based on the ideXlab platform.

• Reaching the sparse-sampling limit for reconstructing a single peak in a 2DNMRSpectrum using iterated maps
Journal of Biomolecular NMR, 2019
Co-Authors: Robert L. Blum, Jared Rovny, J. Patrick Loria, Sean E. Barrett
Abstract:

Many of the ubiquitous experiments of biomolecular NMR, including $$R_2$$ R 2 , $$R_{1\rho }$$ R 1 ρ , and CEST, involve acquiring repeated 2D spectra under slightly different conditions. Such experiments are amenable to acceleration using non-uniform sampling spectral reconstruction methods that take advantage of prior information. We previously developed one such technique, an iterated maps method (DiffMap) that we successfully applied to 2D NMR spectra, including $$R_2$$ R 2 relaxation dispersion data. In that prior work, we took a top-down approach to reconstructing the 2D Spectrum with a minimal number of sparse samples, reaching an undersampling fraction that appeared to leave some room for improvement. In this study, we develop an in-depth understanding of the action of the DiffMap algorithm, identifying the factors that cause reconstruction errors for different undersampling fractions. This improved understanding allows us to formulate a bottom-up approach to finding the lowest number of sparse samples required to accurately reconstruct individual spectral features with DiffMap. We also discuss the difficulty of extending this method to reconstructing many peaks at once, and suggest a way forward.

• Reaching the sparse-sampling limit for reconstructing a single peak in a 2DNMRSpectrum using iterated maps.
Journal of biomolecular NMR, 2019
Co-Authors: Robert L. Blum, Jared Rovny, J. Patrick Loria, Sean E. Barrett
Abstract:

Many of the ubiquitous experiments of biomolecular NMR, including [Formula: see text], [Formula: see text], and CEST, involve acquiring repeated 2D spectra under slightly different conditions. Such experiments are amenable to acceleration using non-uniform sampling spectral reconstruction methods that take advantage of prior information. We previously developed one such technique, an iterated maps method (DiffMap) that we successfully applied to 2D NMR spectra, including [Formula: see text] relaxation dispersion data. In that prior work, we took a top-down approach to reconstructing the 2D Spectrum with a minimal number of sparse samples, reaching an undersampling fraction that appeared to leave some room for improvement. In this study, we develop an in-depth understanding of the action of the DiffMap algorithm, identifying the factors that cause reconstruction errors for different undersampling fractions. This improved understanding allows us to formulate a bottom-up approach to finding the lowest number of sparse samples required to accurately reconstruct individual spectral features with DiffMap. We also discuss the difficulty of extending this method to reconstructing many peaks at once, and suggest a way forward.

Boris Bouchevreau – One of the best experts on this subject based on the ideXlab platform.

• high resolution structural characterization of two layered aluminophosphates by synchrotron powder diffraction and NMR crystallographies
Chemistry of Materials, 2013
Co-Authors: Boris Bouchevreau, Charlotte Martineau, Caroline Mellotdraznieks, Alain Tuel, Matthew R Suchomel, Julien Trebosc, Olivier Lafon, Jeanpaul Amoureux, Francis Taulelle
Abstract:

The syntheses and structure resolution process of two highly complex powdered aluminophosphates with an original 5:7 Al/P ratio are presented: [Al5(OH)(PO4)3(PO3OH)4] [NH3(CH2)2NH3]2 [2H2O], compound 1, and [Al5(PO4)5(PO3OH)2] [NH3(CH2)3NH3]2 [H2O], compound 2. We have previously reported the structure of the periodic part of 1 by coupling synchrotron powder diffraction and solid-state nuclear magnetic resonance (NMR) crystallographies. With a similar strategy, that is, input of large parts of the building blocks determined by analysis of the 27Al–31P correlation pattern of the two-dimensional (2D) NMR Spectrum in the structure search process, we first determine the periodic structure of 2, using the powder synchrotron diffraction data as cost function. Both 1 and 2 are layered materials, in which the inorganic layers contain five P and seven Al inequivalent atoms, with aluminum atoms that are found in three different coordination states, AlO4, AlO5, and AlO6, and the interlayer space contains the amines …

• High-Resolution Structural Characterization of Two Layered Aluminophosphates by Synchrotron Powder Diffraction and NMR Crystallographies
Chemistry of Materials, 2013
Co-Authors: Boris Bouchevreau, Charlotte Martineau, Alain Tuel, Matthew R Suchomel, Julien Trebosc, Olivier Lafon, Jeanpaul Amoureux, C. Mellot-draznieks, Francis Taulelle
Abstract:

MATERIAUX+ATUThe syntheses and structure resolution process of two highly complex powdered aluminophosphates with an original 5:7 Al/P ratio are presented: [Al-5(OH)(PO4)(3)(PO3OH)(4)] [NH3(CH2)(2)NH3](2) [2H(2)O], compound 1, and [Al-5(PO4)(5)(PO3OH)(2)] [NH3(CH2)(3)NH3](2) [H2O], compound 2. We have previously reported the structure of the periodic part of 1 by coupling synchrotron powder diffraction and solid-state nuclear magnetic resonance (NMR) crystallographies. With a similar strategy, that is, input of large parts of the building blocksdetermined by analysis of the Al-27-P-31 correlation pattern of the two-dimensional (2D) NMR Spectrum in the structure search process, we first determine the periodic structure of 2, using the powder synchrotron diffraction data as cost function. Both 1 and 2 are layered materials, in which the inorganic layers contain five P and seven Alinequivalent atoms, with aluminum atoms that are found in three different coordination states, AlO4, AlO5, and AlO6, and the interlayer space contains the amines and water molecules. In 1, the inorganic layers are stacked on each other with a 42 element of symmetry along the c-axis, while they are stacked with a 180 degrees rotation angle in 2. By analysis of a set of high-resolution 1D and 2D NMR spectra (P-31, Al-27, H-1, N-15, C-13, Al-27-P-31, H-1-P-31, and H-1-N-14) the structure analysis of 1 and 2 is extended beyond the strict periodicity, to which diffraction is restricted, and provides localization of the hydroxyl groups and water molecules in the frameworks and an attempt to correlate the presence of these latter species to the structural features of the two samples is presented. Finally, the dehydration/rehydration processes occurring in these solids are analyzed. The methodology of the structure determination for these dehydrated forms uses the same principles, combining X-ray powder diffraction and solid-state NMR data

• High-Resolution Structural Characterization of Two Layered Aluminophosphates by Synchrotron Powder Diffraction and NMR Crystallographies
Chemistry of Materials, 2013
Co-Authors: Boris Bouchevreau, Charlotte Martineau, Alain Tuel, Matthew R Suchomel, Julien Trebosc, Olivier Lafon, Jeanpaul Amoureux, C. Mellot-draznieks, Francis Taulelle
Abstract:

The syntheses and structure resolution process of two highly complex powdered aluminophosphates with an original 5:7 Al/P ratio are presented: [Al-5(OH)(PO4)(3)(PO3OH)(4)] [NH3(CH2)(2)NH3](2) [2H(2)O], compound 1, and [Al-5(PO4)(5)(PO3OH)(2)] [NH3(CH2)(3)NH3](2) [H2O], compound 2. We have previously reported the structure of the periodic part of 1 by coupling synchrotron powder diffraction and solid-state nuclear magnetic resonance (NMR) crystallographies. With a similar strategy, that is, input of large parts of the building blocksdetermined by analysis of the Al-27-P-31 correlation pattern of the two-dimensional (2D) NMR Spectrum in the structure search process, we first determine the periodic structure of 2, using the powder synchrotron diffraction data as cost function. Both 1 and 2 are layered materials, in which the inorganic layers contain five P and seven Alinequivalent atoms, with aluminum atoms that are found in three different coordination states, AlO4, AlO5, and AlO6, and the interlayer space contains the amines and water molecules. In 1, the inorganic layers are stacked on each other with a 42 element of symmetry along the c-axis, while they are stacked with a 180 degrees rotation angle in 2. By analysis of a set of high-resolution 1D and 2D NMR spectra (P-31, Al-27, H-1, N-15, C-13, Al-27-P-31, H-1-P-31, and H-1-N-14) the structure analysis of 1 and 2 is extended beyond the strict periodicity, to which diffraction is restricted, and provides localization of the hydroxyl groups and water molecules in the frameworks and an attempt to correlate the presence of these latter species to the structural features of the two samples is presented. Finally, the dehydration/rehydration processes occurring in these solids are analyzed. The methodology of the structure determination for these dehydrated forms uses the same principles, combining X-ray powder diffraction and solid-state NMR data.