NMR data processing, visualization, analysis and structure calculation with NMRFx

Abstract

NMR spectroscopy is applied in many scientific disciplines to derive chemical, structural, and dynamical insights into molecular systems. The utility of the technique depends on robust computational protocols for processing, visualizing, and analyzing data acquired using a wide range of experiments. Here we introduce NMRFx, a software application that integrates and augments features of our existing NMRViewJ and NMRFx Processor applications. NMRFx facilitates data processing, peak picking and assignment, chemical shift prediction, molecular structure calculation, and beyond, through a high-speed, feature-rich graphical user interface. This paper describes advances over existing software and presents a series of case studies that demonstrate its utility in diverse contexts. These case studies include the assignments of the protein ubiquitin, a 36 nucleotide RNA construct, and the natural product taccalonolide E, as well as a metabolomics study of triacylglyceride production in algal cells.