Efficient calculation and refinement of spin system matrices.
The graphical user interface offers the selection of optimization tools for fitting chemical shifts and scalar couplings, including specific options for optimizations of AB, ABX, and ABXY spin−spin couplings against experimental spectra. The online GISSMO library of parameterized compounds by GISSMO contains more than 1100 compounds, including many key mammalian metabolites and a library of drug-like molecular fragments used in ligand screening. The library covers simulations of 1H NMR spectra at a variety of magnetic fields (40, 100, 200, 300, 400, 500, 600, 700, 750, 800, 900, 950, 1000, and 1300 MHz) and in addition the library provides spectral peak lists for every simulated spectra. (https://pubs.acs.org/doi/abs/10.1021/acs.analchem.7b02884)
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