Abstract
We introduce ssNMRlib, a comprehensive suite of pulse sequences and jython scripts for user-friendly solid-state nuclear magnetic resonance (NMR) data acquisition, parameter optimization and storage on Bruker spectrometers. ssNMRlib allows the straightforward setup of even highly complex multi-dimensional solid-state NMR experiments with a few clicks from an intuitive graphical interface directly from the Bruker Topspin acquisition software. ssNMRlib allows the setup of experiments in a magnetic-field-independent manner and thus facilitates the workflow in a multi-spectrometer setting with a centralized library. Safety checks furthermore assist the user in experiment setup. Currently hosting more than 140 1D to 4D experiments, primarily for biomolecular solid-state NMR, the library can be easily customized and new experiments are readily added as new templates. ssNMRlib is part of the previously introduced NMRlib library, which comprises many solution-NMR pulse sequences and macros.
Highlights
Nuclear magnetic resonance (NMR) is arguably the most versatile spectroscopic technique, with applications ranging from studies of molecules in the solid, liquid or gas phases to complex materials and even entire organisms
NMRlib comprises a set of jython scripts, pulse sequences, selective-pulse and ramp shapes, and acquisition lists, which can be saved either locally on one spectrometer or on a centrally mounted disk to which all spectrometers have access
Solid-state nuclear magnetic resonance (NMR) is ideally suited for investigating internal molecular motions without the limitations that arise in solution-state NMR due to the overall molecular tumbling (Krushelnitsky and Reichert, 2005; Schanda and Ernst, 2016; Lamley and Lewandowski, 2016; Rovó, 2020). ssNMRlib contains a number of experiments that measure (i) dipolar couplings, which directly report on the order parameters of bonds, and (ii) longitudinal and transverse spin-relaxation parameters of 13C and 15N, which are sensitive to amplitudes and timescales of motion. (iii) Slower exchange dynamics can be probed by 15N- or 13C-edited exchange spectroscopy (EXSY, Meier and Ernst, 1979) or a version with simultaneous 15N and 13C editing, which are implemented in ssNM
Summary
Nuclear magnetic resonance (NMR) is arguably the most versatile spectroscopic technique, with applications ranging from studies of molecules in the solid, liquid or gas phases to complex materials and even entire organisms. We introduce a library of pulse sequences, scripts and intuitive graphical-interface-based setup routines for solid-state NMR experiments on Bruker spectrometers, ssNMRlib. 2019), and has numerous solid-state NMR-specific features that greatly facilitate the key tasks of the experimentalist, from parameter optimization and storage of optimized parameters to rapid and easy setup of complex pulse sequences, centralization of pulse sequences and user-friendly storage of acquisition parameters for later use in publications or laboratory notebooks. We sought to create a tool that accesses a central library of scripts and pulse sequences, which allows setting up of experiments independently of the magnetic field strength and which takes into account the installed probe head. As many pulse sequences use common building blocks, e.g. for coherence-transfer steps, an important aim of ssNMRlib is to allow the user to optimize the relevant parameters once, ideally in an automated manner. We have implemented a safety check routine, which verifies whether the chosen RF parameters (pulses, ramps, parameter optimizations, vdlist, delays, etc.) are within the probe-specific limits
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