Newton meets Ockham: Parameter estimation and model selection of NMR data with NMR-EsPy

Abstract

We present NMR-EsPy (NMR Estimation in Python), a versatile, simple-to-use Python package for estimating the signal parameters that describe one-dimensional time-domain NMR data. The software is fully integrated into Topspin, a widely used NMR platform, and comes with a Graphical User Interface, allowing users unfamiliar with the underlying theory and/or Python programming to access the full functionality of the software package. NMR-EsPy utilises Newton’s method, an iterative non-linear programming technique. By including the variance of oscillator phases in the optimization, NMR-EsPy can generate parsimonious parameter estimates, giving NMR users access to meaningful quantitative information. This principle is easily extendable to study specific regions of an NMR spectrum to reduce computational cost. The complete mathematical treatment along with examples of the implementation of the estimation routine are presented.