Nuclear Magnetic Resonance (NMR) is crucial for structure determination, yet automated workflows remain underdeveloped compared to mass spectrometry (MS). Here, the authors introduce NMR molecular networking for HSQC spectra, adapting core principle of MS2 networking, enhancing annotation and dereplication through innovative algorithms, which significantly improve the identification of unknown metabolites.
- Cailum M. K. Stienstra
- Jaegun Song
- Daniel Domingo-Fernández
