What is NMRFx Analyst

NMRFx Analyst is a computer application for processing, visualization and analysis of NMR datasets. It will read the raw FID file of experimental NMR data and apply a sequence of processing operations to convert the data values into a spectrum useful for subsequent analysis. It includes many tools originally developed in NMRViewJ and dataChord Analyst (two predecessors), as well as new features developed for NMRFx. These tools include visualization, peak-picking, assignment, chemical shift prediction, and structure caclculation. NMRFx Analyst is written in the Java programming language and uses Jython, the Java implementation of Python, for scripts, and runs on computers using MacOS, Windows, and Linux.

NMRFx Analyst has a graphical user interface that can be used for creating, configuring and executing processing, shift prediction and structure generation scripts. The scripts can also be executed in a non-GUI mode on the command line of Windows, Linux and Mac OS computers.

Here are some of the features:

  • Reading Bruker, Agilent/Varian, Nanalysis, RS2D (SpinIt), JCAMP NMR Datasets
  • Processing 1D, 2D, 3D... spectra
  • Tools for small molecules, proteins, RNA, DNA and collections of spectra (metabonomics)
  • Basic and Advanced Operations for processing
  • Processing of non-uniformly sampled (NUS) data
  • Python Scripting for processing and GUI control
  • Annotation of spectra with graphical objects
  • Export spectra to SVG and PDF files
  • Peak Picking, Analysis and Fitting
  • Multiple windows, including multiple spectra in one top-level window, and multiple top-level windows
  • Molecular Structure Import (.mol, .mol2, .pdb, smile etc)
  • Convert small molecules from 2D to 3D
  • Generate 3D structures of RNA from secondary structures
  • Torsion angle dynamics structure calculation of macromolecules
  • Molecular Display (2D, 3D, RNA Secondary Structure)
  • Projects for organized storages
  • BMRB STAR file for import and archiving of macromolecular data
  • Chemical Shift Prediction for proteins, RNA and small molecules
  • Display and analyze titrations (ligand and pressure)