nus-tool: A unified program for generating and analyzing sample schedules for nonuniformly sampled NMR experiments.

Area of Science:

• Nuclear Magnetic Resonance (NMR) spectroscopy
• Computational chemistry
• Data acquisition and processing

Background:

• High-field NMR demands wider spectral widths and longer acquisition times for high resolution, leading to lengthy experiments with uniform sampling.
• Non-uniform sampling (NUS) offers a solution but lacks standardized optimal approaches due to complex parameter spaces.
• Developing best practices for NUS is crucial for efficient NMR data acquisition.

Purpose of the Study:

• To introduce nus-tool, a software package designed to generate and analyze Non-Uniform Sampling (NUS) schedules for NMR experiments.
• To provide a user-friendly platform for exploring and optimizing NUS strategies.
• To facilitate the establishment of best practices in NUS for NMR spectroscopy.

Main Methods:

• nus-tool implements internal random and exponentially biased sampling schemes.
• The software includes pre-configured plug-ins for quantile and Poisson gap sampling.
• Key parameters such as relative sensitivity, mean evolution time, point spread function, and peak-to-sidelobe ratio are computed for schedule validation.

Main Results:

• nus-tool enables pre-experimental verification of sensitivity, resolution, and artifact suppression for candidate NUS schedules.
• The software supports both interactive GUI and command-line interfaces for diverse user workflows.
• It facilitates the investigation of various NUS schemes for optimizing NMR data acquisition.

Conclusions:

• nus-tool addresses the challenges associated with NUS complexity in high-field NMR.
• The software empowers researchers to design and analyze NUS schedules efficiently, improving spectral quality and reducing experiment times.
• Its availability on the NMRbox platform promotes wider adoption and advancement of NUS techniques in NMR spectroscopy.