OPTO: Automated Optimization for Solid-State NMR Spectroscopy

NMR spectroscopy presents boundless opportunities for understanding the structure, dynamics, and function for a broad range of scientific applications. Solid-state NMR (SSNMR), in particular, provides novel insights into biological and material systems that are not amenable to other approaches. However, a major bottleneck is the extent of user training and the difficulty of obtaining reproducible, high-quality experimental results, especially for the sophisticated multidimensional pulse sequences that are essential to provide site-resolved measurements in large biomolecules. Here, we present OPTO, a software operating environment that addresses these challenges and enhances the performance of many types of commonly utilized SSNMR experiments. OPTO is compatible with Varian OpenVnmrJ and Bruker Topspin, with a front-end graphical user interface that presents the instrument operator with access to powerful underlying optimization algorithms, including simplex and grid searches of the dozens of parameter settings required for optimal performance. Therefore, OPTO efficiently leverages instrument time and enables instrument operators to find optimal experimental conditions reliably. We demonstrate examples including improvements in (1) resolution, with an automated, global search of 21 shimming parameters to achieve a 12 parts per billion line width; (2) sensitivity, with searches and refinements of several cross-polarization conditions dependent on 16 parameters in triple resonance experiments; and (3) robustness, with results from protein samples on several spectrometers operating at different magnetic field strengths and magic-angle spinning rates.