NUScon: a community-driven platform for quantitative evaluation of nonuniform sampling in NMR

Area of Science:

• Nuclear Magnetic Resonance (NMR) Spectroscopy
• Computational Chemistry
• Data Science

Background:

• Nonuniform sampling (NUS) and non-Fourier spectral reconstruction in multidimensional NMR have gained prominence recently.
• NUS offers advantages in reducing data collection time and improving spectral resolution and sensitivity.
• Wider adoption is driven by computational advances, software availability, vendor support, and demands from higher magnetic fields.

Purpose of the Study:

• To address the unmet challenge of identifying best practices for processing and analyzing NUS experiments.
• To establish objective criteria for evaluating the quality of spectral reconstructions from NUS data.
• To foster community-driven development towards establishing best practices in NUS.

Main Methods:

• Initiation of the Nonuniform Sampling Contest (NUScon) for community-based assessment of NUS processing.
• Construction of challenge problems by injecting synthetic signals into NMR experiments.
• Processing of challenges using community-submitted workflows and quantitative analysis via a dedicated software package.

Main Results:

• Presentation of a software package for quantitative analysis of NUS data.
• Reporting of results from the first two rounds of NUScon.
• Identification of remaining challenges and a roadmap for future development.

Conclusions:

• NUScon is crucial for developing objective evaluation criteria for NUS spectral reconstructions.
• Community-driven efforts are essential for establishing best practices in the rapidly evolving field of NUS.
• The NUScon software and data are available on the NMRbox platform to support ongoing research.