NMRFx: Integrated Software for NMR Data Processing, Visualization, Analysis and Structure Calculation

Abstract

NMR spectroscopy is applied across a wide range of scientific disciplines to derive chemical, structural, and dynamical information for a broad and diverse range of molecular systems. The utility of the technique depends on robust computational protocols for processing, visualizing, and analyzing a wide range of experimental data types and transforming the data into useful chemical and structural information. Here we introduce NMRFx, a novel software application that integrates and augments features of our existing NMRViewJ and NMRFx Processor applications. NMRFx enables data processing, peak picking and assignment, chemical shift and 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; and a metabolomics study of triacylglyceride production in algal cells.