lucy-ng:dereplicate

To dereplicate 13C NMR data, you run the CLI command 'lucy dereplicate c13' with your Bruker spectral path or peak list and a molecular formula. The tool matches your shifts against the local database to return candidate known compounds.

13C NMR dereplication is a lightweight screening technique that matches observed carbon shifts to reference databases to quickly identify known compounds. It helps researchers decide early whether full structure elucidation or CASE is necessary.

Yes, the dereplication workflow accepts both raw Bruker 13C spectra and peak lists as input. You must also provide a molecular formula to match your data against the reference database and retrieve candidate known compounds.

Yes, a user-provided molecular formula is required for dereplication. It filters the database search to ensure observed 13C NMR shifts are matched against structurally plausible known compounds, enabling accurate early-stage natural product screening.

Use 13C dereplication for early-stage natural product screening to quickly check if observed shifts match known compounds. If dereplication confirms a known structure, full computer-assisted structure elucidation is unnecessary, saving significant time and effort.

Dereplication matches observed 13C NMR shifts against curated reference databases such as COCONUT and NMRShiftDB. The tool queries a local database to automatically discover and surface candidate known compounds based on your spectral data.