Facilitating the performance of qNMR analysis using automated quantification and results verification

Area of Science:

• Analytical Chemistry
• Spectroscopy

Background:

• Quantitative nuclear magnetic resonance (qNMR) is vital for determining absolute amounts of small molecules.
• Accuracy verification in qNMR is challenging due to complex preprocessing and integration steps.
• Automating these steps is crucial for reliable analysis.

Purpose of the Study:

• To develop a script for automating quantitative nuclear magnetic resonance (qNMR) analysis.
• To verify the accuracy of automated qNMR quantification.
• To facilitate routine qNMR experiments by recognizing common artifacts.

Main Methods:

• A script was developed in Matlab to automate qNMR analysis.
• Verification employed two evolving integration profiles.
• The script was tested on binary mixtures of internal standards and pharmaceutical products.

Main Results:

• The automated script effectively recognized common artifacts like phase and baseline distortion, and impurities.
• In the absence of distortion, automated and manual calculations showed deviations below 0.1%.
• The method proved independent of various experimental parameters (multiplet pattern, solvent, spectrometer, nuclei, pulse sequence).

Conclusions:

• The developed Matlab script automates and verifies routine qNMR analysis.
• This automation facilitates accurate quantification of small molecules in complex mixtures.
• The script enhances the reliability and efficiency of qNMR experiments.