What's New

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 J_HP. The new expanded ranges are: 

  • 3–20 Hz for ²J_HP

  • 0–20 Hz for ³J_HP

  • 0–6 Hz for ⁴J_HP

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.

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.