We’re delighted to be releasing Version 3.1.0 of the CcpNmr Analysis software.
This is a long awaited release with much under-the-hood refactoring of our code.
It includes new improved data importers, has better speed performance across a number of areas and, importantly, deals with some long-standing issues that made projects vulnerable to crashes. Users will notice a few changes to the interface to bring it into line with other software packages and improve user friendliness. Please be aware that changes to the way we handle Chemical Shifts mean that Version-3 projects saved in 3.0.4 or earlier will be converted to version 3.1.0 format, and can no longer be opened in Version 3.0.x (unless exported in NEF format with CCPN tags). Version-2 projects will also be converted to Version 3.1.0 format.
For the first time this release includes AnalysisStructure in addition to AnalysisAssign, AnalysisScreen, AnalysisMetabolomics and ChemBuild.
See below for a full list of changes.
To use the academic/non-profit Version 3.1.0, please go to do our downloads page and re-install the software – an upgrade via our update server is not possible. We will be contacting commercial users independently with bespoke download details.
Download – Academic Version
As usual, we have versions for Windows, Mac and Linux available.
Tutorials
with example data
Forum
As always, please report any bugs or other issues and questions on our forum
Full List of Changes
(also available on our Changelog):
Added
• handling of pseudo-3D spectra
• Collections - an easy way to organise data in a project
• DataTables - an easy way to store any data analysis data
• interactive shifting of 1D spectra
• Tip of the Day
• Key Concepts for new users
• AnalysisStructure: Structure menu with various features
• AnalysisStructure: export/import for structure calculation with XPLOR-NIH
• AnalysisStructure: Restraint Analysis Tables
• AnalysisStructure: PDB Validation Report import
• AnalysisScreen: spectrum scaling
• AnalysisScreen: Mixture labelling by well plate numbers
• AnalysisScreen: export of Mixtures to Bruker robot format
Fixed
• Bruker format spectra automatically scaled with NC_PROC value
Updated
• main menus (now follow standard menu structure: File, Edit, View etc.)
• mouse context menus
• CCPN macros menu
• NEF importer
• Peak Assigner interface
• Data Loaders
• Reference Chemical Shifts module
• BMRB Import and Peak List creation
• AnalysisScreen: HitAnalysis interface
Improved
• speed of working with NmrPipe data (now uses an intermediate buffer file)
• handing of Chemical Shifts and Chemical Shift Lists
• organisation of underlying code
• speed when dealing with large/many tables
• copy peaks behaviour
• bulk operations which alter many peaks or table entries are much faster (e.g. copy peaks etc.)
• AnalysisScreen: Peak Matching
• AnalysisScreen: data filtering and labelling
• AnalysisScreen: Mixture Analysis