Simon P. Skinner – @nmronline
NMR Online is an NMR spectroscopy data analysis platform. It’s NMR community-led, web-based, cloud-driven. Built with leading tech, and a test-driven approach. NMR Online – BETA features a CEST workflow to demonstrate how this analysis can be done in under 10 clicks! Please DM for login information.
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/
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.
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.
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.
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.
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.
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.
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.
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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