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

Quantitative nuclear magnetic resonance (qNMR) is considered as a powerful tool for measuring the absolute amount of small molecules in complex mixtures. However, verification of the accuracy of such quantification is not a trivial task. In particular, preprocessing and integration steps are challenging and potentially erroneous. A script was developed in Matlab environment to automate qNMR analysis. Verification of the results is based on two evolving integration profiles. The analysis of binary mixtures of internal standards as well as pharmaceutical products has shown that all common artifacts (phase and baseline distortion, impurities) can be easily recognized in routine qNMR experiments. In the absence of distortion, deviation between automatically (mean value of several integrals) and manually calculated values was generally below 0.1%. The routine is independent of multiplet pattern, solvent, spectrometer, nuclei type and pulse sequence used. In general, the usage of the developed script can facilitate and verify results of routine qNMR analysis in an automatic manner. Copyright © 2017 John Wiley & Sons, Ltd.