Woonghee Lee, Assistant Professor, UC Denver Department of Chemistry

Abstract NMR spectroscopy is a powerful technique for molecular studies. In biomolecular research, it offers a wide range of unique approaches, from analyzing small compounds to investigating macromolecules, and from examining purified samples to studying complex mixtures. NMR analysis is primarily conducted in dry laboratory settings. Once the sample is prepared and inserted into the spectrometer, nearly all processes are performed using computers. When it comes to spectral analysis of biomacromolecules, such as proteins and nucleic acids, Sparky has been the gold standard program for a few decades. Donald Kneller from the Tack Kuntz group and Tom Goddard from the Tom Ferrin group were early contributors to UCSF-Sparky in the 90s. I took over from the University of California, San Francisco (UCSF) and developed NMRFAM-Sparky at the National Magnetic Resonance Facility at Madison (NMRFAM) until 2020 before I moved to the University of Colorado Denver. Since then, my group has developed the new program, POKY. POKY succeeds all the previous capabilities while provides new and enhanced features, leveraging the recent AI revolution. It is highly automated and efficient, covering assignment, peak picking, relaxation, dynamics, metabolomics, and small compound analysis. Additionally, POKY incorporates self-teaching capabilities. We have identified six different challenges,