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What's New

Explore recent and historical product updates for Revvity Signals' Cloud Native SaaS Software 

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What’s New

We are delighted to release our new version of NMR Predictors™, Version 2026.

Highlighted Features

  • Updated prediction databases.
  • Accurately predict 19F spectra of structures with diastereotopic fluorine atoms.

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Further Details

Version 2026 includes updated prediction databases and an improved 19F prediction algorithm that recognizes diastereotopic fluorine atoms. There are also improvements to qNMR concentration calculations, 1D spectral similarity comparisons, and peak handling for strongly coupled ¹⁹F spectra.

Prediction

Updated Prediction Databases

Image 1 from WN NMR Predictors v2026.docx
  • You can now predict spectra based on databases with thousands more structures, chemical shifts, and coupling constants.

Accurately Predict 19F Spectra of Structures with Diastereotopic Fluorine Atoms

  • You can now predict 19F spectra with an improved algorithm that recognizes diastereotopic fluorine atoms.

Data Analysis & Processing

Internal Standard qNMR Concentration Calculation Now Included Out of the Box

  • Internal standard qNMR calculations are now available in the interface, similar to the external standard workflow (previously available as a script provided upon request).

Conveniently Calculate Similarity Score Between Two 1D Spectra

  • You can now calculate the Hit Quality Index (HQI) between two 1D spectra of the same nucleus without the need for the reference spectrum to be in a database. This can provide a quick quantification of the match between the current sample spectrum and that of a standard.

Better Peak Handling for 19F Spectra with Strong Couplings

  • You can now automatically pick and assign peaks in 19F spectra of structures containing CHF2 groups more accurately. When the proposed structure contains these groups, the software checks the spectrum for peaks associated with a typical AB spin system for F atoms (two strongly coupled doublets with an evident ‘roof’ effect).

Expanded 1H-31P Coupling Ranges in Auto Assignment

  • You can now more accurately assign and verify structures whose spectra contain large 1H-31P coupling constants with increased upper limits for JHP. The new expanded ranges are: 
    • 3–20 Hz for 2JHP
    • 0–20 Hz for 3JHP
    • 0–6 Hz for 4JHP

Define Parameters Once for All Replicates in External Standard qNMR

  • You can now define parameters including pulse angle, scans, and receiver gain once and have them applied to all selected spectra in external standard qNMR workflows with replicates when they cannot be automatically extracted from the raw data files.

Databasing

Ease of Use

  • Choose to hide the “Custom Screen Form” toolbar for greater screen real-estate.
  • You now have a new option to visualize the stereochemical configuration of select stereocenters in database records. Previously you could either display or hide all stereocenters.

Reporting

Set the Relative Height of “Median” Peak in Report

  • You can now better control the “Fit” option for dynamic Y-scaling of the 1D spectra in the reporting templates with the new Ratio parameter that allows you to specify the relative height of the “median” peak in the report. (Left spectrum has a fit = 90%, right = 10%.)
Image 2 from WN NMR Predictors v2026.docx

Use the new ratio parameter for dynamic y-scaling of 1D spectra. 
Left spectrum has a fit = 90%, right = 10%

Data Import & Export

Improved MS & Chrom Data Import

  • Improved import filters for Thermo UVPD MSn data.

Processing MS & Chrom Data

Data Analysis & Processing

Component Spectrum Flexibility

  • You can now create component spectra based on the most abundant adduct ion ([M+H]+, [M+NH4]+, [M+K]+, etc.) This is particularly useful when the [M+H]+ ion is weak or exhibits a very low intensity.

Better Handling of Peptide Structures

  • Peptides can now be displayed in a simplified form in the Table of Components, making it easier to distinguish and interpret individual structures.

Import Components without Retention Time Assignments

  • You can now use existing datafiles to generate target lists (.sdf) for more streamlined batch processing. Components can be imported with or without existing retention times, reducing erroneous assignments and enabling reuse of component files across targeted analysis and other workflows.

Display Combined Retention Time

  • You can now display the combined retention time (tR) instead of scan numbers for clearer interpretation of chromatographic data.

Reporting

Select Components for Reporting

  • You can now choose which components from the Table of Components are included in reports when using the Component/Peak Layout Organizer.

Simplified Peptide Reporting

  • You can now report peptides in a simplified form for clearer presentation in reports.