Software

CcpNmr Analysis Version 3 is a modern, fully reworked und updated version of CcpNmr Analysis Version 2, catering to the biomolecular NMR community. We have developed four different programmes: AnalysisAssignAnalysisScreenAnalysisMetabolomics and AnalysisStructure. In addition, the V3 CCPN software package includes CcpNmr ChemBuild.

AnalysisAssign software screen capture

AnalysisAssign

forms our basic program whose functionalities also underpin the other three Analysis-programs. It includes 1D and nD spectrum visualisation and printing, dedicated functionalities for biomolecular spectrum assignment and chemical shift mapping tools. It also includes interactive phasing (and can thus function as an alternative to NmrDraw) and the ability to create 2D projections of 3D spectra.

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AnalysisScreen software screen capture

AnalysisScreen

AnalysisScreen is geared towards screening applications and has the ability for users to design their own workflows for spectrum processing (e.g. baseline correction, phasing, referencing), analysis (e.g. peak picking, difference spectra) and hit identification, inspection and classification. It also includes tools for mixture generation and analysis.

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AnalysisMetabolomics software screen capture

AnalysisMetabolomics

AnalysisMetabolomics includes the ability to design workflow pipes for spectrum processing and analysis as well as principle component analysis tools. The programme is capable of handling large datasets and comfortably visualises very high resolution 2D data.

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AnalysisStructure software screen capture

AnalysisStructure

AnalysisStructure is currently in development with an alpha version available in mid-2021. It will include tools for macromolecular structure determination such as restraint generation, violation analysis with interfacing to molecular viewers and structure validation.

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ChemBuild

Screen capture of ChemBuild tutorial

Chembuild is a graphical tool to construct chemical compound definitions for NMR. While there are many chemical structure drawing packages available ChemBuild was especially created to handle concepts such as protonation variants and magnetic equivalence which are required for NMR resonance assignment. Several different chemical file formats are supported, including PDB, .mol and .mol2, Smiles, as well as being able to read and write CCPN chemical component XML files, which store NMR-aware information.

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