CcpNmr AnalysisAssign: a flexible platform for integrated NMR analysis

TLDR

NMR spectroscopy is a powerful technique for biomolecule analysis under ambient conditions, yet its complexity often deters non‑specialists. This paper introduces CcpNmr version‑3, the latest release from the Collaborative Computational Project for NMR, which provides a simple, functional, and flexible platform for all aspects of liquid‑ and solid‑state NMR data analysis. The software follows modern engineering principles and leverages contemporary graphics libraries to streamline tasks, exemplified by a flexible backbone‑assignment workflow that demonstrates its ease of use. The package is freely downloadable from www.ccpn.ac.uk/v3-software/downloads and is available to all non‑profit organizations.

Abstract

NMR spectroscopy is an indispensably powerful technique for the analysis of biomolecules under ambient conditions, both for structural- and functional studies. However, in practice the complexity of the technique has often frustrated its application by non-specialists. In this paper, we present CcpNmr version-3, the latest software release from the Collaborative Computational Project for NMR, for all aspects of NMR data analysis, including liquid- and solid-state NMR data. This software has been designed to be simple, functional and flexible, and aims to ensure that routine tasks can be performed in a straightforward manner. We have designed the software according to modern software engineering principles and leveraged the capabilities of modern graphics libraries to simplify a variety of data analysis tasks. We describe the process of backbone assignment as an example of the flexibility and simplicity of implementing workflows, as well as the toolkit used to create the necessary graphics for this workflow. The package can be downloaded from www.ccpn.ac.uk/v3-software/downloads and is freely available to all non-profit organisations.