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ssNake: A cross-platform open-source NMR data processing and fitting application.

S G J van Meerten1, W M J Franssen1, A P M Kentgens1

  • 1Radboud University, Institute for Molecules and Materials (IMM), Magnetic Resonance Research Center, Heyendaalseweg 135, 6525 AJ Nijmegen, The Netherlands.

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|March 10, 2019
PubMed
Summary
This summary is machine-generated.

A new NMR processing program, ssNake, offers interactive and script-based tools for solid-state and liquid-state NMR experiments. Its unique multi-spectrum fitting capability enhances parameter determination for advanced NMR analysis.

Keywords:
Data analysisFittingProcessing softwarePythonSolid-state NMR

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Area of Science:

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

Background:

  • Limited availability of modern processing and simulation software for solid-state NMR and unconventional experiments.
  • Need for versatile tools to handle diverse NMR data formats and complex spectral analysis.

Purpose of the Study:

  • To develop ssNake, a novel NMR processing program with both interactive and script-based functionalities.
  • To provide advanced fitting capabilities for spectrum deconvolution and parameter determination in solid-state and liquid-state NMR.

Main Methods:

  • Development of ssNake, an NMR processing program supporting various data formats from major spectrometer vendors.
  • Implementation of extensive fitting capabilities, including simultaneous fitting of multiple spectra with shared parameters.
  • Integration with external simulation programs like SIMPSON for versatile data fitting.

Main Results:

  • ssNake enables interactive and script-based processing for solid-state and liquid-state NMR experiments.
  • Simultaneous fitting of multiple spectra allows accurate determination of quadrupole and chemical shift parameters.
  • Integration with simulation software enhances the versatility of experimental data fitting.

Conclusions:

  • ssNake provides a powerful and versatile solution for NMR data processing and analysis, particularly for solid-state NMR.
  • The unique multi-spectrum fitting feature significantly improves the accuracy of parameter extraction.
  • ssNake bridges experimental data and simulation, offering a comprehensive tool for the NMR community.