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Mrsimulator: A Python Package for Fast Solid-State NMR Spectral Simulation
Matthew D. Giammar – @Matth__3w
Mrsimulator is an open-source and free Python package for fast computation and analysis of NMR spectra compatible with other modern packages like Scikit-learn, Keras, and nmrglue. Mrsimulator offers least-squares fitting of 1D and 2D spectra out-of-the-box and can run in Jupyter Notebooks. Documentation: https://mrsimulator.readthedocs.io/en/latest/
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Broadband Cross Polarization to Half-Integer Quadrupolar Nuclei
James J. Kimball – @jimmy_kimball97
In this work, we present new research on the successful implementation of the Broadband Adiabatic-Inversion Cross Polarization pulse sequence for the acquisition of Ultra-Wideline NMR spectra of half-integer quadrupolar nuclei using low power pulses. Numerical simulations are used to explore underlying mechanisms and are correlated with experimental results.
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New Methods targetting Battery Material Characterization
Isha Yadav – @IshaYadav_1809
Battery is efficient and safer energy storage device . We will use advanced NMR instrumentation and pulse sequence (19 F – 7 Li correlation ) to study solid polymer electrolytes to establish ion conductivity – structural relationship , stability- structural relationship and through DNP we can deal with electrode-electrolyte interface.
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Development of Plastic-Crystal Based Electrolytes Using Novel Dicationic Salts
Shanika Abeysooriya – @IamShanika_SL
Organic ionic plastic crystals (OIPCs) are promising candidates as solid-state electrolyte materials for Li battery applications. OIPCs consist entirely of ions and possess a long-range ordered crystalline lattice but short-range disorder. They possess advantageous properties such as non-volatility, non-flammability, high ionic conductivity, and wide electrochemical window. This has prompted researchers to investigate different combinations of cations and anions to produce new OIPCs. Many mono-cation and anion combinations have been investigated to develop new plastic crystal systems. However, the unique structure of dications increase the number of possible combinations, for new materials with wider range of physicochemical properties. As structure-property relationships related to dicationic organic salts are seldom explored, this study reports the synthesis and characterization of two new dicationic salts, 1,2-bis(N-ethylpyrrolidinium)ethane bis(trifluoromethanesulfonyl)imide ([C2-Pyrr2][TFSI]2) and 1,2-bis(N-n-propylpyrrolidinium)ethane bis(trifluoromethanesulfonyl)imide ([C2-Pyrr3][TFSI]2). The physicochemical properties and local structure dynamics were investigated by solid-state NMR and correlated with thermal analysis and the ionic conductivity. [C2-Pyrr3][TFSI]2, with the longer alkyl-side chain, showed improved transport properties compared to [C2-Pyrr2][TFSI]2. Further exploration of the organic salts as potential electrolyte material was conducted by mixing with 10 mol% lithium TFSI, where highest increase in conductivity was recorded for 10 mol% LiTFSI in [C2-Pyrr3][TFSI]2. Solid-state NMR analysis revealed that Li+ and [TFSI]- ions acted as the major contributors for ionic conductivity, while the dications in the bulk structure were less mobile.
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Structural characterization by NMR spectroscopy of a DnaX mini-intein derived from Spirulina platensis
Soumendu Boral – @BoralSoumendu
Inteins perform protein splicing reaction. We solved solution NMR structure (PDB code: 7CFV) of a 136-residue DnaX mini-intein. The NMR structural ensemble has backbone and heavy atom RMSD of 0.27 and 0.52 Å, respectively. NMR-based HX and 15N-relaxation experiments showed the presence of a very stable core and conserved motions.
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Novel Sampling Schemes for the Indirect Detection of Ultrawideline 195Pt Solid-State NMR Spectra for the Characterization of Heterogeneous Catalysts
Benjamin Atterberry – @BenjaminAtterb1
The noble metal platinum is widely utilized in numerous catalytic processes. However, the structure of Pt sites in heterogeneous catalysts are often ill-defined. Herein, we introduce a series of solid-state NMR experiments that use indirect detection of a sensitive spy nucleus (1H or 31P) to rapidly acquire 195Pt NMR spectra.
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NMR-based metabolomic profiling of the differential concentration of phytomedicinal compounds in pericarp, skin and seeds of Momordica charantia (bitter melon)
Sumit Mishra – @sumitamu
Momordica charantia is a medicinal plant which is widely used to treat several diseases. We have identified the phytosterols in the pericarp, skin and seeds parts of M. charantia fruit via NMR spectroscopy. Multivariate statistical analysis showed a clustering of the metabolic profiles of seeds and pericarp, and their clear separation from the metabolic profile of the skin.
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Investigation of methyl group rotation barriers in halogen bonded cocrystals via 2H NMR using T1 time constants
Shubha Gunaga – @sgshubha_
We have studied the dynamics of methyl group rotations experimentally as well theoretically in brominated and chlorinated cocrystals of 2,3,5,6-tetramethylpyrazine. Five novel cocrystals were synthesized and characterized via single crystal and X-ray powder diffraction. 2H NMR spin-echo experiments were carried out over the temperature range of 140 K to 320 K.
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Quantitative NMR of chloride by an accurate internal standard approach
Jared Scott Wood – @jaredscottwood
Quantitative analysis of heteroatoms in small molecule active pharmaceutical ingredients is crucial for the development of modern therapeutics. Here we present a robust and generally applicable 35Cl solution qNMR method to assay the level of chloride in pharmaceutical compounds.
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NMRTools.jl: a simple, open source interface for NMR data in Julia
Chris Waudby – @chris_waudby
Julia is a modern language optimised for scientific computation. To facilitate the use of Julia by the NMR community, here we introduce NMRTools.jl, an open source package providing an interface to import and visualise NMR data. Interested users are welcomed to contribute to the development of this ongoing project.
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Hyperpolarising Nitrogen
Callum Gater – @CallumGater1
In this work we show how the polarisation potential of parahydrogen can be realised by Signal Amplification By Reversible Exchange (SABRE) to hyperpolarise 15N for use in reaction monitoring, 15N DOSY and routes towards hyperpolarised 15N2 gas for use in a potential lung imaging technique in the future.
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Paramagnetic ss-NMR applied to copper complexes derived from pyridine/imidazole compounds
Ayelen Florencia Crespi – @AyeCrespi
https://twitter.com/AyeCrespi/status/1554762857740378113?s=20&t=aeOQ_FyKnSBL1CjflP7cDg
The presence of an unpaired electron in paramagnetic molecules generates significant effects in NMR spectra. The combination of DFT calculations, X-ray crystallography and EPR with ss-NMR can provide a solution to the structural study of paramagnetic systems. Here, different families of copper complexes were analyzed employing experimental and theoretical tools.
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