Changelog

Tutorials: Introduction to NMR, Dynamics

Read-only mode

Autobackup

minor bugs

Tutorial: Chemical Shift Perturbations

Validate Paths: new features including Search & Replace

Project Backup

AnalysisScreen: Peak Snapping during Peak Copying

AnalysisScreen: Matching Scores

Edit Collections pop-up

Double-quantum diagonal and mouse cross-hairs

copyPeakAssignments CCPN Macro

Reading of complex NmrPipe time domain (unprocessed) data (experimental feature)

Ubuntu 22 patches and distribution

NEF Tutorials

New Chemical Shift Mapping Module (alpha)

Relaxation Data Analysis Module (alpha)

NEF Import with wrongly defined IsotopeCode

Peak picking on scaled spectra

Printing: bug fixes and improvements

Several GUI and Core bugs

Minor bugs

Tutorials

Tables: appearance, speed and filtering options

Amino Acid Type Prediction

AnalysisAssign: Backbone Assignment Settings

AnalysisAssign: Peak Assigner

AnalysisAssign: AssignmentGraph

AnalysisStructure: Xplor NIH set up

AnalysisStructure: wwPDB xml report import

AnalysisScreen: HitAnalysis Module

AnalysisScreen: Pipelines Module

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

Bruker format spectra automatically scaled with NC_RPOC value

main menus (now follow standard menu structure: File, Edit, View etc.)

mouse context menus

CCPN macros menu

NEF Importer

PeakAssigner interface

Data Loaders

Reference Chemical Shifts module

BMRB Import and Peak List creation

AnalysisScreen: HitAnalysis interface

tutorial files and projects

html manual files

speed of working with NmrPipe data (now uses and intermediate buffer file)

handling 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

Support for small molecules: new Chains can be defined and imported into AnalysisAssign

Improvements to Drag & Drop of NmrAtoms for ambiguous peak assignments

Macro to calculate Distance Restraints from a peak list

general bug fixes for improved stability

NEF parser general bug fixes

Academic licence extended to 2100 for usability

general graphical speed optimisations

New context menu items on sidebar, including actions for cloning SpectrumGroups and ChemicalShiftLists

New context menu items and toolbar shortcuts for 1D spectrum Display

New fonts for SpectrumDisplays and widgets

Various minor bug fixes on GUI items and core objects

Significant speed optimisation on opening and displaying spectra

Validating SSL certificates

Reading NMRStar files containing multiple chains

New and updated html video tutorial files