Presentation Abstract

Mestrelab has proposed - and is presently exploiting a new generalized NMR peak shape profile which generalizes the ubiquitous Lorentzian shape. The mathematical expression for the profile function contains only one extra parameter in addition to the three parameters of the Lorentzian line (location, height, and width). The new parameter does not interfere with any of the three 'classical' parameters (orthogonality) but affects the peak's kurtosis (for this reason we call it the kurtosis parameter). It is a-dimensional and has a 'natural' physical range of -1.0 to 2.0 (beyond these limits the formula is still operative but the peak profile starts splitting into a doublet or triplet). There are strong physical and conceptual reasons to expect that the new family of shape profiles will be much more useful in NMR spectroscopy than any of the often-used mixtures of Lorentzian and Gaussian shapes. In particular, we expect it to improve the quality of quantitative assays through NMR spectra and help the process of automatic editing of NMR peaks prior to structure verification.