Practical Guide and Best Practices for Diffusion NMR Processing With GNAT

Area of Science:

• Analytical Chemistry
• Biochemistry
• Materials Science

Background:

• Diffusion-NMR, including diffusion-ordered spectroscopy (DOSY), is crucial for characterizing molecular properties in solution.
• Inconsistent data processing hinders reproducibility and comparability in diffusion-NMR studies.
• Lack of standardized protocols limits the widespread adoption of reliable DOSY analysis.

Purpose of the Study:

• To present a clear, step-by-step guide for processing diffusion-NMR data using the General NMR Analysis Toolbox (GNAT).
• To emphasize best practices, quality control, and common pitfalls in DOSY data analysis.
• To promote standardized, reproducible workflows for improved transparency and data comparability.

Main Methods:

• Utilizing the General NMR Analysis Toolbox (GNAT), a free, open-source platform.
• Detailed workflow covering data import, preprocessing, and signal selection.
• Step-by-step diffusion fitting, model selection, and results validation.

Main Results:

• A comprehensive guide for processing diffusion-NMR data with GNAT.
• Emphasis on quality control and identification of common pitfalls.
• Recommendations for reporting diffusion parameters and associated uncertainty.

Conclusions:

• Standardized, reproducible workflows enhance the quality and comparability of diffusion-NMR studies.
• The GNAT platform and this guide aim to improve transparency in DOSY analysis.
• Promoting open-source tools fosters consistency and rigor in scientific research.