JASON 5.0

  • Our molecule engine got a boost: now you can add/remove explicit hydrogens, convert flat 2D molecules to 3D, create molecules from SMILES and InChI representations, load ChemDraw files and more.

  • We continue to work on arrayed spectra and improved conversion of a series of 1D spectra to a pseudo-2D dataset. Now users can explicitly specify the array type associated with the pseudo-2D dataset. With this functionality it’s possible to apply JASON’s sophisticated pseudo-2D analysis tools for more datasets, including reaction monitoring and some data formats where pseudo-2D is not supported.

  • We improved and introduced more state-of-the-art NMR processing functionality. 2D covariance, for example, helps to extract chemical information from 2D NMR spectra.

  • SMILEQ has got a frequently requested feature: now it’s possible to analyze spectra of chemical mixtures using the same intuitive qNMR tools in SMILEQ.

  • More functionality was introduced to support the fast-growing applications of JASON automation with BeautifulJASON and beyond.

  • GUI and innovative canvas got further improvements that makes it even more user-friendly!

  • As always, we made a few “under the bonnet” improvements for usability and performance and destroyed a few nasty bugs.

See what  JASON version 5.0 can do for you.

  • NMR:

  • Significantly improved conversion of a series of 1D spectra to a pseudo-2D dataset. Now users can explicitly specify the array type associated with the pseudo-2D dataset.

  • Improved solvent simulation lineshape

  • NMR Processing:

  • A new processing function to do 2D direct or indirect covariance

  • A new processing to handle DC for FIDs. That improved the central-frequency artifact handling on some old datasets.

  • A new parameter to phase processing to make it reset all other parameter values from “raw data” import procedure. That improves practical use of saved processing templates with rules

  • New domain type for NUS which makes the NUS data representation and processing more straightforward.

  • Apodization and zerofill can be applied in any order, not enforcing their default priority

  • Pure shift data processing with Flatten function extended to support semi-real-time experiments

  • JEOL Delta processing list can be imported using CLI

  • NMR Assignment:

  • Selecting an atom in a structure shows prediction in a 2D

  • File Import:

  • New sections for Bruker dataset information in Parameters. It opens a way to create more informative spectrum titles.

  • SMILEQ:

  • Analysis of Mixtures

  • MAGRES:

  • Now crystal structures are loaded with automatic detection of correct bonds type (single, double, etc.)

  • Molecules:

  • We have integrated RDKit libraries to JASON.

  • 3D viewer converts flat 2D molecules from JASON drawing to realistic 3D molecules.

  • Molecules can be created from SMILES,SMARTS and InChI strings.

  • You can copy molecules from external chemical drawing tools and paste them to JASON

  • It’s possible to add/remove explicit hydrogens from structures

  • ChemDraw CDXML files can be loaded to JASON.

  • Canvas and GUI:

  • It’s possible to insert an empty row of pages on the canvas

  • Improved table placement next to the spectrum (e.g., when peak, integrals tables are created).

  • The context toolbar can be completely deactivated.

  • Tilted “trace stack view”: reset and zoom are improved significantly

  • Further small improvement in drawing quality of 1D spectra

  • More intuitive “Edit Links” functionality. We streamlined what happens with links of complex linked networks in a few tricky cases

  • Pasting text to JASON creates a text item on the canvas

We also performance-tuned our software and fixed a few bugs.