This release includes binaries for 64-bit versions of Windows, Linux and macOS.
--Changelog--
General changes:
- Added support for fitting line shapes and performing downstream analysis of 3D spectra. As a result, all parts of PINT have been updated to accommodate for this feature; returning users should quickly feel used to the GUI changes.
- Added two video tutorials on analyzing 3D spectra.
- A global change to all spin boxes to accept '.' as a separator instead of ','.
- It is now possible to update the default directory used for loading projects. This is done in the "Load project" interface.
- The project name is now displayed in the window title.
Project files:
- Fixed a bug that disabled tabs in the workspace when files were removed.
- Added an error check for transposed spectra, which are currently not compatible for usage with PINT.
- Added a button, "Project description", that opens a text browser where detailed project descriptions can be written.
Spectra:
- Corrected a calculation error when trimming the spectral width by altering the downfield chemical shift. In prior versions the imported spectrum could be slightly off in ppm values when trimmed, this has been corrected in this version. Please note that this only affected the visualization of rendered spectra in the "Spectra" tab and had no effect on line shape or downstream fitting results.
- It is now possible to print a high quality .pdf file of the contour plot.
- If the spectral width of a spectrum is trimmed in PINT, the settings are saved and loaded everytime the spectrum or a different plane of the spectrum is loaded. To change the spectral width further or restore prior settings, the user must tick the "Trim spectral width before loading spectrum" box before loading the spectrum.
- Fixed a bug causing PINT to crash when picking peaks (>500 peaks) in the "3D view".
- Added the button "Shift peaks" that allows all or a selection of peaks to be shifted in any dimension. This is useful for TROSY experiments.
Integration:
- Increased the number of visible items in the auto-completer.
- Added the option "fitIndividual", which will fit unique peak positions for each spectrum or plane in a pseudo-3D spectrum. This is useful for spectra where peaks are moving slightly in between experiments. It is not intended for usage with titration data.
- Added the lineshape "SUMMATION", which can be used as a last resort for fitting peaks with low signal to noise ratio. The reported intensity is extracted from the data point closest to the peak position and the volume is calculated from the signal integral. The volume is then used instead of the intensity in downstream fitting to increase accuracy. Note that this lineshape is NOT suitable for analyzing overlaps and volumes depend on the peak radii.
- Added the option "cpmgPValue" that specifies the p-value that is used in the F-test performed in 2D fits for CPMG RD analysis. Note that this value also can be specified directly from 2D fits.
- Added the option "cpmgDim" that specifies the dimension of CPMG RD experiments.
- Changed the defined unit of Δω from /s2 to ppm. Note that the options "cpmgDeltaOmega" and "defineCpmgDeltaOmega" are affected by this change. This will affect prior CPMG RD projects in PINT using these options.
- Added the options "defineMaxIterationDownstream" and "defineMaxIterationLineshape".
3Dfits:
- For failed fits, the axes have been updated to always be scaled to the experimental data.
2Dfits:
- The "Exchange" boxes (fitCPMG routine) can be toggled. Peaks with toggled boxes can be added to the "Parameter browser" by clicking the button "Add checked to Parameter browser". This is useful for only analyzing peaks with chemical exchange.