A modular library for fast prototyping of solution-state nuclear magnetic resonance experiments

Area of Science:

• Nuclear Magnetic Resonance (NMR) Spectroscopy
• Computational Chemistry
• Spectrometer Development

Background:

• Developing pulse sequences for NMR spectrometers can be complex and time-consuming.
• Code duplication across different experimental variants (e.g., hard-pulse vs. selective) is a common challenge.
• Constructing intricate NMR experiments often requires significant programming effort.

Purpose of the Study:

• To present a novel framework library, Modular Elements (ME), for efficient pulse sequence development on Bruker spectrometers.
• To demonstrate how ME's two-level abstraction simplifies code management and enhances experimental flexibility.
• To showcase ME's capability in creating adaptable and complex NMR experiments.

Main Methods:

• Implementation of a two-level abstraction in the Modular Elements (ME) library.
• Lower-level abstractions for basic pulse sequence elements.
• Higher-level abstractions for reusable blocks and complex experiment construction.

Main Results:

• ME reduces code duplication for NMR experiment variants (e.g., standard vs. TROSY, hard vs. shaped pulses).
• The library facilitates seamless integration of features like real-time homodecoupling.
• A configurable 4D NOESY experiment demonstrates the framework's adaptability and power.

Conclusions:

• Modular Elements (ME) provides an efficient and flexible framework for developing NMR pulse sequences.
• The library's abstraction levels streamline the creation of both simple and complex NMR experiments.
• ME enhances NMR research by simplifying spectrometer programming and promoting code reuse.