NMRSTAR

NMRSTAR is an open-source software package designed for the processing, analysis, and visualization of Nuclear Magnetic Resonance (NMR) spectroscopy data. Developed primarily for structural biology, NMRSTAR is widely used in the determination of protein and nucleic acid structures from multidimensional NMR experiments. The software integrates various tools for peak picking, assignment, and structure calculation, providing a comprehensive workflow for researchers.

Originally developed as part of the CCPN (Collaborative Computational Project Number 17) project, NMRSTAR was later maintained and extended by the Global Phasing Ltd. team. It is built on a modular architecture, allowing users to customize and extend its functionality through scripting and plugins. The software supports a wide range of NMR data formats, including raw FID (Free Induction Decay) files and processed spectra, making it compatible with data acquired from different NMR spectrometers.

Key features of NMRSTAR include automated peak detection, spectral assignment using Bayesian methods, and structure calculation through distance geometry and simulated annealing. It also provides tools for analyzing relaxation data, residual dipolar couplings, and chemical shift perturbations. The software includes a graphical user interface (GUI) for interactive data manipulation, alongside command-line tools for batch processing and automation.

NMRSTAR is distributed under an open-source license, allowing academic and commercial users to access its capabilities without licensing restrictions. It is frequently used in conjunction with other structural biology tools, such as molecular dynamics software and crystallography packages, to refine and validate NMR-derived structures. The software has been continuously updated to incorporate advances in NMR methodology and computational techniques, ensuring its relevance in modern structural biology research.