A Modernized View of Coherence Pathways Applied to Magnetic Resonance Experiments in Unstable, Inhomogeneous Fields

TL;DR

This paper introduces a modernized coherence pathway analysis method for NMR experiments in unstable, inhomogeneous fields, enhancing data visualization and robustness in challenging experimental conditions.

Contribution

It develops the domain colored coherence transfer (DCCT) schema, leveraging Fourier transformation along pulse phase cycles for improved data analysis and visualization in NMR.

Findings

Enhanced visualization of NMR coherence pathways.

Robust algorithms for phasing and baseline correction.

Ability to detect weak signals amidst noise.

Abstract

Over recent decades, the value of conducting experiments at lower frequencies and in inhomogeneous and/or time-variable fields has grown. For example, an interest in the nanoscale heterogeneities of hydration dynamics demands increasingly sophisticated and automated measurements deploying Overhauser Dynamic Nuclear Polarization (ODNP) at low field. The development of these methods poses various challenges that drove us to develop a standardized alternative to the traditional schema for acquiring and analyzing coherence pathway information employed by the overwhelming majority of contemporary Nuclear Magnetic Resonance (NMR) research. Specifically, on well-tested, stable NMR systems running well-tested pulse sequences in highly optimized, homogeneous magnetic fields, traditional hardware and software quickly isolate a meaningful subset of data by averaging and discarding between 3/4 and 127/128 of the digitized data. In contrast, spurred by recent advances in the capabilities of open-source libraries, the domain colored coherence transfer (DCCT) schema implemented here builds on the long-extant concept of Fourier transformation along the pulse phase cycle domain to enable data visualization that more fully reflects the rich physics underlying these NMR experiments. In addition to discussing the outline and implementation of the general DCCT schema and associated plotting methods, this manuscript presents a collection of algorithms that provide robust phasing, avoidance of baseline distortion, and the ability to realize relatively weak signals amidst background noise through signal-averaged correlation alignment. The methods for visualizing the raw data, together with the processing routines whose development they guide should apply directly to or extend easily to other techniques facing similar challenges.