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What’s New in NMR Workbook Suite Version 2021

Version 2021 of NMR Workbook Suite adds new features, such as residual dipolar coupling measurements and new parameters to help with structure verification. It also improves existing functions. Read below for details, and contact us for help upgrading your software.

Measure Residual Dipolar Couplings (RDCs)

  • You can now pick peaks and measure the J-couplings and RDCs for 2D spectra. RDCs provide information about 3D structures of conformers.
    After RDCs are measured, the Table of Spectral Data gains 3 new columns (J, T, and D) containing the isotropic and anisotropic coupling constants and the residual dipolar couplings

    After RDCs are measured, the Table of Spectral Data gains 3 new columns (J, T, and D) containing the isotropic and anisotropic coupling constants and the residual dipolar couplings

Identify the Best Structure During Structure Verification with New Metrics and Parameters

  • You can now use the NMR Purity parameter to evaluate structural candidates with similar match factors (MFs)
    • NMR Purity is defined as the ratio between the summed integrals of the assigned protons and the summed integrals of the entire spectrum

      Peaks corresponding to both Catechin and one of its subfragments can be found in an experimental spectrum. Since MF only looks for peaks in the spectrum appropriate for each structure and ignores extraneous peaks, both structures have high MFs. However, catechin has a much higher calculated NMR Purity, indicating that it is more likely the correct structure.
  • You can now use DP4 metrics in CCV and UBV to better rank generated candidates with similar MFs
    • This parameter is calculated using the predicted chemical shifts and their corresponding error distribution. It is a multiplicatively calculated statistical value and gives the probability that a structure from a set is the correct one.

      When two or more fully assigned candidate structures have similarly high MFs, DP4 metrics help you distinguish between them. A DP4 value closer to 100 indicates a higher probability of that structure being correct.

Define Co-existing Rotamers in NMR Spectra

  • You can now define and report co-existing rotamers. Select the rotamer peaks in your spectrum and identify them as rotamers. You can then adjust the proton ratios with 0.1H accuracy

    In the above structure, rotation around the amide bond is restricted, leading to 2 rotamers being formed. By defining H3a protons as doublets, you can adjust their proton ratios to sum to 1. This functionality is found in the Multiplet Analysis dialog box.
1H NMR (DMSO-d6) δ: 8.47 (d, J=7.0 Hz, 0.4H rotamer), 8.18 (d, J=7.0 Hz, 0.6H rotamer)

Report multiplet results for samples containing rotamers in US patent format, or create customized reports in most other formats.

Unfold Folded 2D Spectra to Get the True Position of Peaks

  • You can now unfold folded 2D spectra along the F1 axis to reveal the correct positions of peaks

    Left: overlaid HMBC (red) and HSQC (green) spectra of azithromycin. The signals from HMBC appearing at ~0 ppm in 13C belong to folded peaks. Their true position is greater than the HMBC upper F1 range. Apply process-correct aliased frequencies to adjust the spectrum along F1 range. After unfolding, the signals appear at their correct position around 220ppm (right).

Structure Aware Analysis in 2D Spectra of P- and F-Containing Compounds

  • You can now use the structure aware analysis algorithm to automatically recognize 19F-1H and 19F-13C multiplets in HMBC or HSQC spectra without a 1D 13C NMR spectrum

Control of Alignment Options of Spectra in Batch ASV

  • You now have control of alignment options of 2D spectra and corresponding 1D curves in Batch ASV

Integrate All Peaks in Series of NMR Data

  • In Group mode, view peak integral values for all spectra in a series

    A series of 1D 1H NMR spectra for ethylindanone. In group mode, you can display and selectively position the integral values for all peaks in the series.

More Data Types Can Be Included in Database Records

  • You can now represent large/complex molecules using graphical objects with defined formulas and modify them by attaching traditional chemical structures. The entire structure may be used in calculations and searches.

    Represent complex molecules with graphical objects, e.g., proteins, antibody-drug conjugates, nanoparticles on surfaces, etc.
  • Include multiple plots and charts to visualize datasets in records

    Include multiple plots and charts to visualize datasets in records

Improved Search for Data Range Values and Molecules with Chiral Centers

  • Improved definition of ranged values. Search results of ranged values are more reproducible (e.g., when searching for compounds with a melting point of 65°C, record sets with the following in the melting point field will now be returned: 50-100°C, <100°C, >50°C)
  • Improved search for structures that contain chiral atoms with “&” and “or” enhanced stereo labels (where “&” denotes a racemic center and “or” denotes relative configuration). Previously the labels provided incomplete/incorrect search results.

    Improved search for structures that contain chiral atoms with “&” and “or” enhanced stereo labels

In the search query, “or” labels indicate a search for the same relative chiral center configuration.

An exact search returns C and D as results. A and B are not returned since they have absolute stereo configuration, not relative. E is not returned because the centers have different relative configurations.

In a substructure search, only F–I are returned as results because those structures (can) have the same relative configuration as the query. J is not returned because it has a different relative configuration.

  • We added new capabilities to mirrored databases:
    • Read/write access
    • Ability to select records for mirroring
  • Improved logging of transactions to the database, e.g., view all successful and failed user logins
  • You can provide administrative privileges (to create, edit, and/or delete record sets) to LDAP users or groups
  • We improved data import from:
    • Shimadzu LabSolutions CDS—you can now import data via the Connect to External Application dialog box or the ACD/Labs/Shimadzu LabSolutions CDS Add-on
    • Agilent OpenLab CDS—you can now select a whole folder or several files to import at once, via the Connect to External Application dialog box or the Add-on
    • Thermo Chromeleon—you can now import LC/MS data, via the Connect to External Application dialog box or the Add-on

You can process data from other analytical techniques in NMR Workbook Suite. We’ve improved features for these techniques as well:

Analysis of MS & Chrom Data with NMR Workbook Suite

Display Fragment Structures as Peak Annotations

  • You can now annotate peaks with their associated fragment structures. This works with fragment structures assigned manually or via Auto Assignment.
    • Find this option, and adjust structure size and style, in the MS Preferences or LC/UV/MS Preferences dialog box

      Fragment structures appear above the corresponding peaks in the mass spectrum

Record and Automate Frequent Actions

  • Record automatic and manual processing actions for LC/UV/MS data in the Recording Log. Stop and start recording by clicking Recording in the toolbar or by using the Recording Log dialog box.
  • Automate actions by generating a script from actions saved in the Recording Log

Improve Processing with More Tools and Options

  • Subtract one DAD (diode array detector, LC/UV) dataset from another, e.g., you can correct a sample chromatogram and spectrum by blank subtraction
  • We improved the peak detection algorithm, and added the Baseline Liftoff and Baseline Touchdown options, so you can refine the integration by moving the start and end points of the peak

    Peak integration results before and after improving the integration algorithm
  • You can now annotate spectra with fragment losses (e.g., loss of HCl)