Use case
Natural-products research
Support extract dereplication and analogue ranking in natural-products NMR before isolation campaigns expand.
Target user
Natural-product chemists working extracts, fractions and isolated metabolites from plants, microbes or marine sources.
Specific problem
Extracts are mixtures. The interesting molecule is often an analogue of a ubiquitous scaffold. NMR is the cheapest way to see that — if someone has time to look.
Existing workflow
LC-MS first, NMR after isolation. Known flavonols, terpenes and peptides still consume columns.
Where time is lost
Isolating compounds that a 13C residual would have identified as kaempferol-like on day one. The public Spectra example uses exactly that chemical neighbourhood as a teaching schematic.
How Spectra assists
Use Spectra on concentrated fractions: dereplicate obvious knowns, keep analogues with large residuals in the isolation queue, and write the evidence into the fraction notebook.
Data typically required
Fraction 1H and, when possible, 13C; solvent; organism or extract code you are allowed to share. MS-based formula is especially useful in NP work.
Resulting output
Knowns to set aside, analogues to isolate, and residuals that justify the next fraction.
Limitations
Glycosylation, tautomerism and overlapping aromatics in crude extracts will defeat a one-compound ranking. Spectra does not replace LC or bioassay.
Recommended validation
Authentic standards for the top knowns. Isolation only for residuals that survive that check.
Related: dereplication, ROSE research.