JASON version 3.2 is the first release for 2024 from the JASON team.

 

With JASON 3.2, we see the introduction of adding mass-spectrometry data to JASON along with NMR. Users of JEOL JMS-S3000 SpiralTOF spectrometers can now load their data into JASON. JASON 3.2 allows Mass Spectrometry (MS) data from the JEOL JMS-S3000 SpiralTOF spectrometers to be viewed alongside simple reporting of parameters and peaks.

 

Image of a JASON Software canvas showing Mass Spectrometry data and instrument above NMR data and instrument

In the near future we will keep extending our support for analytical chemistry data beyond NMR. In addition to the MS spectrometry functionality, the free MAGRES plugin supports NMR crystallography workflows, which often incorporates analysis of crystallographic data. For example, as obtained by the innovative and revolutionary Rigaku/JEOL XtaLAB Synergy-ED electron diffractometer.

 

Improvement Summary

Over the last three months, the JASON team have also been focusing on improving and expanding the capabilities of JASON utilizing the unique open canvas concept.

Tables have received development effort and we have redesigned the look and behaviour of tables on the canvas. In version 3.2, we introduce a new Combined NMR table containing NMR assignment information for all the spectra contained in the document. This new Combined NMR table enables a more intuitive assignment experience.

With improvements to our data fitting engine, it is now possible to plot fitting residuals, and fitting results are summarized in a new table.

The handling of tables has also been improved and it is now easier and more straightforward to change table geometry on the canvas. Cells now have the capability of being multi-line, improving the look of tables for inspection and reporting.

 

Introducing Support for Relaxation Data

JASON version 3.2 extends its pseudo-2D analysis and data fitting to include support for relaxation data with ROSY (Relaxation Ordered SpectroscopY) processing. Using a similar workflow to the DOSY processing, JASON now more conveniently supports the analysis of T1 inversion recovery experiments.

 

Image shows the JEOL JASON NMR Software displaying Relaxation data with a chart on the right

Figure 1 ROSY plot constructed from automatic integration of an inversion recovery arrayed data. Arrayed table(see below) contains integrals and their estimated errors below the ROSY plot. Results table on the right side of the ROSY plot contains summary of all T1 values. The fitting details corresponding to the methyl protons of 2-ethyl-indanone are shown on the Chart item in the right side and below this a summary of fitting results table.

 

The improved interpretation of original parameters allows simple analysis of standard calibration experiments using pseudo2D integration and the powerful fitting dialog. For example, pulse width and offset array data shown below:

 

JEOL JASON NMR Software, showing NMR data and table on the left and a chart and table underneath on the right

Figure 2 Pulse calibration experiment (displaying only every second increment on the vertical stack for clarity), arrayed table and user specified custom fitting on the right.

 

JEOL JASON NMR Software showing GEMSTONE data. NMR data and table is shown on the left and a chart and table are shown on the right

Figure 3 Transmitter offset array experiment to visualize the excitation profile of GEMSTONE using 25 ms CHIRP pulses.

 

Improvements to the JASON GUI

Significant work has been conducted on the visual aspects of JASON in this new version. Charts now have an increased selection of marker shapes to choose from and there are more choices for stack colors including the option to apply a color gradient to your stacked data or use one color for all spectra in the stack.

 

JEOL JASON NMR Software showing two sets of stacked NMR Data. On the left, the stack is a color gradient, on the right the stack is all blue

 

There is better interactivity and control for NMR peaks, integrals and multiplets alongside the improvements in visualization. There is now an interactive control over the integral baseline, a more interactive and faster Multiplets/Integral dialog and a clear indication of edited peaks with a ‘*’ providing improved traceability of the peak analysis.

 

JEOL JASON NMR Software showing some NMR peaks. Some peaks display a star next to the peak value which is highlighted to show it is edited

 

  • Users are now able to copy and paste integrals to multiple spectra in one action and more peak picking algorithms have been introduced.

 

  • For creating reports, the output of SVG (scalable vector graphics) has been improved providing users with a greater choice of the level of detail of the generated SVG output.

 

  • Spectrum plot cuts now come with an auto-normalization option allowing different parts of a spectrum with different vertical scaling to fit maximum intensity in the available space – no more having to strain your eyes looking for smaller peaks when there is a very intense peak in your spectrum!

 

JEOL JASON NMR Software showing an NMR spectrum. At the top of the spectrum is an inset of the spectrum showing the auto cuts feature

 

Updates to Rules

The Rules functionality has been updated to include rule editing and updating, no need to create a new rule just because your Institution or Company logo has changed – simply update your existing rule with the new image!

 

SMILEQ Enhancements

The SMILEQ plugin has also seen further enhancements. It is now possible to generate a summary report if several external standards have been analyzed and now information on solvent corrections can be saved in the analysis file using the external standard method.

JEOL JASON NMR Software showing the SMILEQ Plugin data and report tables

 

Bug Fixes

As always bug fixes have of course been included in JASON version 3.2.

 

Keep watching for more!

Thank you for learning about some of the key features in JASON 3.2, keep your eyes on the blog for the upcoming posts describing some of these exciting improvements in more detail!