Computer-Assisted Structure Elucidation (CASE) for organic natural products using NMR spectroscopy. Use when the user asks to identify an unknown compound from NMR data, perform structure elucidation, analyze HSQC/HMBC/DEPT/COSY spectra, run dereplication against natural product databases (COCONUT, NMRShiftDB), generate LSD solver input, rank candidate structures by 13C prediction, or determine molecular structure from Bruker NMR data. Requires molecular formula and Bruker-format NMR spectra.
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Skill Details
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Created
Jan 2026
Last Updated
6个月前
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tools scientific computing
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