New MolAIClue plugin for LLM-powered spectrum-to-structure analysis
SolidSpin plugin Version 2
Native JASON build for Apple Silicon.
New SDF Browser plugin for browsing and importing molecules from SDF files.
See how JASON version 6.3 can help you.
Platform and Deployment:
Native JASON build for Apple Silicon.
System administrators can set up floating licenses remotely. This is useful when installing JASON on shared computers, such as classroom computers.
AI Features:
New MolAIClue plugin for LLM-powered spectrum-to-structure analysis.
With a few clicks, you can send your NMR data to your preferred LLM to answer three common questions:
- I have NMR data for an unknown molecule. Which molecular structure matches my data?
- I think I know what my molecule is. Do the NMR data confirm its chemical structure?
- I have several possible structures. Can the LLM rank them against the available NMR data?
The plugin works with common LLMs, including ChatGPT, Claude, and Google Gemini. It can also use a locally installed model through an OpenAI-compatible interface. There is no additional charge for the plugin, but you may need to pay for access to the LLM. Results are presented in the same format for every supported LLM.
SolidSpin plugin Version 2:
MRSimulator can now be used as a SolidSpin simulation engine in addition to SIMPSON.
AffinityScreen plugin:
Support for WaterLOGSY analysis.
Hit strength can be classified using configurable thresholds.
New AffinityScreen results summary.
New Project action in the AffinityScreen tools panel.
Refreshed appearance of the AffinityScreen panel.
Data, structures, and files:
New SDF Browser plugin for browsing and importing molecules from SDF files. It is fast and easy to use, even with collections containing thousands of structures.
You may know already that JASON can save a complete document as a single JCAMP-DX file. You can now also save a single spectrum in JCAMP-DX format.
JASON now preserves active and selected items, along with the canvas view, allowing users to resume where they left off and external tools to identify relevant items.
Load multiple datasets from JCAMP-DX files created outside JASON.
Standardize molecules for database searches: your compound can be quickly found regardless of its salt or tautomer form. You can still choose to use an exact search.
Clean up 2D structures: hand-drawn molecules may not be the easiest to interpret, so we can help you go from Picasso to Raphael.
Export 3D data to CSV with correct units.
3D and multidimensional NMR processing and analysis:
Manual peak picking on 3D data.
Manual peak picking on pseudo-2D data.
Automatic phase correction on 3D data
Change JASON spectral parameters, such as spectral width or nucleus, during processing.
IUPAC-recommended “absolute” referencing.
NMR visualization:
Option to place peak labels near the peak tops in addition to the option of placing labels at the top of the plot.
Charts, tables, and workspace:
Filter the Object Browser by object type, so you can rapidly find the data you need even with a busy canvas.
Watermark formatting controls.
Custom table column titles.
Use table column names as chart axis titles by default.
Additional trace title formatting options.
Collapsible tools panel in 3D spectrum viewers.
DOSY, relaxation, and fitting:
Automatically scale DOSY plot ranges. Now you can skip a step of setting the range of possible diffusion coefficients.
Control fixed parameters when fitting DOSY models.
Remember custom equations in the fitting dialog.
Create arrayed tables from pseudo-2D peak heights, positions, width or shape parameters.
Select output of processing including 2D DOSY plot and results table. Relaxation (ROSY) processing now only creates the result table and displays the arrayed stack-plot by default.
Under-digitized 2D DOSY plots by default no longer risk missing peaks, see the various improved algorithms for digitization mode for both relaxation and diffusion processing.
