Pauli GF, Chen SN, Simmler C, Lankin D, Goedecke T, Jaki B, Friesen JB, McAlpine J, Napolitano J
The Importance of Purity Evaluation and the Potential of Quantitative 1H NMR as a Purity Assay
Journal of Medicinal Chemistry 57: 9220-9231 (2014)
Quantitative 1H NMR (qHNMR) is a primary analytical method and represents the quantitative form of the widely practiced qualitative 1H NMR used for structural analysis. qHNMR is suitable for the absolute quantitation ("NMR weighing" as in "balance") of pure compounds (synthesized, isolated) as well as of target compounds in mixtures.
As outlined in the JMC publication, there are four main qHNMR methods according to the type of quantitative calibration:
The concepts and steps required for qHNMR calculations, such as determinations of sample purity, depend on the calibration/qHNMR method used. The following download section of this site provides detailed guidance for the calculations of all four methods mentioned above in the form of pre-formatted spreadsheets, which are made available for educational and academic purposes. The spreadsheets are fully annotated with step-by-step guidance and contain sample data from the above JMC publication.
The spreadsheets are made available for educational and academic purposes under a Creative Commons license, under the conditions stated in each spreadsheet. Please read and follow the 'License and Disclaimer' page of the spreadsheets.
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