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Modular Pulse Program Generation for NMR Supersequences.

Jonathan R J Yong1, E Riks Kupče2, Tim D W Claridge1

  • 1Chemistry Research Laboratory, Department of Chemistry, University of Oxford, Mansfield Road, Oxford OX1 3TA, United Kingdom.

Analytical Chemistry
|January 20, 2022
PubMed
Summary
This summary is machine-generated.

GENESIS is a new online tool that simplifies the creation of NMR supersequences for NOAH experiments. It generates pulse programs and scripts, making advanced NMR techniques more accessible.

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Area of Science:

  • Nuclear Magnetic Resonance (NMR) Spectroscopy
  • Computational Chemistry
  • Structural Biology

Background:

  • NMR supersequences accelerate data acquisition by concatenating multiple 2D NMR experiments.
  • The NOAH (NMR by Ordered Acquisition using 1H detection) concept enables combining multiple NMR modules.
  • Manual construction of NOAH pulse programs is complex, time-consuming, and error-prone, limiting its widespread adoption.

Purpose of the Study:

  • To introduce GENESIS, an online tool for automated generation of NOAH NMR supersequences.
  • To provide a user-friendly platform for creating customized NOAH pulse programs and associated scripts.
  • To facilitate the implementation and advancement of NOAH experiments in NMR research.

Main Methods:

  • Development of an online web server (GENESIS) accessible at https://nmr-genesis.co.uk.
  • Systematic generation of pulse programs for arbitrary NOAH supersequences compatible with Bruker spectrometers.
  • Integration of acquisition and processing scripts, along with experimental guidance.

Main Results:

  • GENESIS provides a unified interface for users to obtain customized NOAH supersequences.
  • The tool supports various applications and includes options for solvent suppression, pure shift NMR modules, and artifact reduction.
  • Enhanced modules for HMBC and HMQC experiments are presented, improving data quality.

Conclusions:

  • GENESIS significantly simplifies the process of designing and implementing complex NMR supersequences.
  • The tool democratizes the use of advanced NOAH techniques, saving time and expertise.
  • GENESIS promotes the rapid dissemination of new developments in NMR methodology.