One of NMR’s exquisite features is its inherent quantitative nature. qNMR is routinely used at AstraZeneca to improve the quality of our compound library and quantify salt stoichiometry and common impurities. Post purification, qNMR is used to determine concentrations without weighing steps and provide assay-ready solutions for compound management. Solubility issues are identified by chemists at the sample validation stage during preparation of the NMR solution. Thus, liquid registration removed a pain point from the compound management team’s workflow. Solutions submitted directly in barcoded NMR tubes to compound management for assays reduced the NMR waste stream and supported our sustainability goals. The increased precision and accuracy of the solution stocks improved downstream test assay reliability. Additional benefits included the standardisation of our final compound NMR data package. Expanding qNMR to include options for 35Cl and 19F experiments provided users with open access to HCl (D2O solutions) and TFA salt stoichiometry. The virtual eretic2 qNMR signal for concentration determination was made available on walk-up spectrometers. We will discuss our workflows and a variety of solutions used to integrate and automate the concentration determination.
