JB abstract

One challenge in NMR has always been to reduce the acquired data to essential values. These values spread from single quantification values that estimate the purity of a compound, a yes/no answer for a compound identity or collection of values that reflect the complexity of a sample or the structure of a compound. How we share NMR data (when we do) and the way we share those values does not show the true capabilities of this technique. Several methods developed early on by the NMR pioneers are coming back and start to be perceived as valuable. In this presentation, we will wander along the path of quantum-mechanics based simulations and bifurcate to quantitative NMR and look at what these can offer to NMR users. We will further examine the challenges raised by the current software solutions and how we could surmount them.