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What’s New in NMR Workbook Suite Version 2024

Version 2024 of NMR Workbook Suite adds new features, including a new automatic peak picking algorithm for HMBC spectra in the presence of noisy data, and improves handling of duplicate spectra in Batch ASV. Read below for details, and contact us for help upgrading your software.

Data Import

  • You can now import 1H and 13C NMR data, structures, and assignments from third-party generated JCAMP-DX format files into the prediction database
  • You can now import data from the following formats:
    • MS data from Bruker TIMS TOF (*.tsf)
    • GC data from Shimadzu (*.gcd)
  • We improved data import from:
    • Standard BMRB bioNMR (*.seq and *.bmrb) biosequence structure and assignment data is now transferred to C-H correlation spectra (HSQC and HMQC), in addition to the previous N-H HSQC

New Automatic Peak Picking Algorithm for HMBC Spectra in the Presence of Noisy 13C Data

  • You can now automatically pick peaks in HMBC spectra when the frequencies were not detected in the corresponding 13C spectrum
    • Use HMBC as 13C Gridline Source compares relative peak intensity in 13C and HMBC spectra, as well as the number of peaks missing in 13C data to pick HMBC peaks while avoiding 2D artefacts

Select One 1H or HMBC Spectrum If Several are Available in Batch ASV

  • You can now select a single 1H or HMBC spectrum if several are available in batch verification with the Batch ASV add-on
    • This is particularly useful when both standard (sweep width(F1) > 160ppm) and a band-selective HMBC are available, as it will select the full one by default

Predict Spectra of Multiple Structures in Separate Windows

  • You now have the option to predict individual spectra of a particular nucleus or nuclei for multiple structures at once, in addition to predicting them as components of a mixture or as a single structure with continuous numbering.

Option to Define the 1H Range of Multiplets Based on Peaks

  • You now have the option to report the chemical shift range of multiplets based on the outermost peaks in the Multiplet Report Options dialog box, in addition to the boundaries of integration
    What's New Spectrus Processor - Multiplet RangesChoose to report multiplet ranges according to the outermost peaks or the boundaries of the integration—either 1.51–1.60 (m, 1H) for the outermost peaks with the option checked (above), or 1.46–1.63 (m, 1H) according to integration boundary (below).

Display Annotations of 1D Curves in 2D Spectra

  • You now have the option to display the annotations of 1D curves in 2D NMR spectra
    What's New Spectrus Processor - Show or hide the annotations of 1D curves in 2D NMR spectra
    Show or hide the annotations of 1D curves in 2D NMR spectra.

Indication of Peaks Used for qNMR Calculation in Report

  • You can now quickly identify which integrals are used in qNMR calculations with external standards in the Table of Integrals; which can now be included on the title page of the report

Option to Automatically Unfold HSQC Spectra for Structures with Si-CH3 Groups

  • You now have the option to automatically unfold HSQC spectra along the F1 (13C) axis for structures with Si-CH3 This allows aliased peaks that are cut off to be picked properly.
    What's New Spectrus Processor - Automatically unfold HSQC spectra

Automatically unfold HSQC spectra along the F1 for structures with Si-CH3 groups.

Auto Scroll to Create New Projects in a Full Projects Pane

  • You can now auto scroll to Create new project at the bottom of a full Projects pane when dragging and dropping spectra
    What's New NMR WBS - Auto scroll to create new project

Updated Prediction Databases

  • You can now predict spectra based on databases with thousands more structures, chemical shifts, and coupling constants than ever before
Structures (difference from previous update) Chemical Shifts (difference from previous update) Coupling Constants (difference from previous update)
13C + 1H NMR Database 392,075 (+8,095) 5,609,600 (+219,550) 1,152,584 (+53,401)
13C NMR Database 262,052 (+7,580) 3,741,520 (+154,172) 152,558 (+9,153)
1H NMR Database 283,215 (+7,969) 2,768,019 (+123,582) 1,044,497 (+44,975)
19F NMR Database 36,038 (+4101) 62,402 (+5,429) 89,264 (+12,996)
15N NMR Database 10,362 (+34) 24,657 (+97) 5,087
31P NMR Database 33,216 (+782) 40,250 (+836) 51,484 (+2,108)
New Integral Normalization Method for NMR Spectra
  • You can now more accurately normalize 1H integrals of samples with various impurities with the Allow Excess option
    • This can help prevent false negatives in workflows like Automated Structure Verification (ASV)

      The Allow Excess option method for 1H integral normalization can avoid under-estimated integrals when impurities are present in the sample, which helps prevent false negative results in ASV.
Perform External Standard Concentration Calculations Without a Sample Structure
  • You now have the option to perform qNMR external concentration calculations in cases where the structure of the sample is not available. Do this by entering the molecular weight of the sample in the Concentration dialog box.
Improved Metrics for External Standard qNMR
  • You can now calculate the relative sample purity by weight (w/w%) automatically with the Concentration Calculation tool
  • You can now include the concentration calibration parameters in your report
Option to Show Only Unique J-Coupling Constants in the NMR Spectral Data Table
  • You now have the option to show only unique coupling constants in the Spectral Data Table Advanced Options menu
    • Instead of reporting a triplet as t(5.25, 5.25), it can now be reported as t(5.25)

Improvements to Search Capabilities

Monoisotopic Mass Included in Table of Search Results by Default
  • You can now automatically see the ‘Monoisotopic Mass’ column in the Table of Search Results
New Compensated Offset Spectrum Similarity Search Method for NMR
  • You can now better search for spectra where the query and the hit have very similar multiplet structures, but the peaks are shifted by different amounts. This shift is often seen between spectra recorded at different pHs or temperatures, and can now be accounted for with the new Compensated Offset method of HQI calculation
    What's New Spectrus DB - Method of HQI Calculation
New Approximate Mode for 2D NMR Spectral Search
  • You can now search for 2D NMR spectra without exact peak matches with Approximate Mode
    • Similar to 1D spectra, this search mode ignores the number of peaks existing in the search zones in the query and hits. The HQI is then defined by the ratio of corresponding search zones in the spectra.

Greater Flexibility in Selecting & Visualizing Queried Data

  • You can now see select record information in Filter Tree view. Review filtered data and select the records of interest more quickly. (Previously you had to access individual records to view record information.)What's New Spectrus DB - Filter Tree View
    • Choose the fields you want to be able to see in Filter Tree view (access via the screen forms editor)
      What's New Spectrus DB - Filter Tree View
  • Dynamically visualize only your own records. Create a query to view records for the current logged in user.

Automatic Atom-by-Atom Mapping of Reaction Data for Comprehensive Query Results

You can now comprehensively search reactions or sub reactions for all relevant data. When you search a reaction or sub reaction, atom-mapping is automatically generated for the query and used in the search. (Choose to disable the atom-to-atom matching if/when you need.)

Improved Use of Web Links (URLs)

  • Include weblinks (URLs) in tables
    What's New Spectrus DB - Include URLs in tables
  • Create a link for the current database record and copy it for use in other applications. (DB Read)
    Example link: spectrusdb://%20/connect:localhost:7189,DB:%22Oracle%20DB%22,project:%22TEST%22%20/recid160284

Server-Side Improvements

  • Performance optimization and improvements to the Web REST API
  • Log management is better—choose to archive/delete log files, limit file sizes, and more
  • You may now choose to deny connections to old versions of desktop clients
  • TLS 1.2 protocol is now supported for https Web API calls
  • A new command in the Enterprise Server Management Console (ESMC) Record Sets panel “Refresh Selected Record Sets (F5)” enables you to refresh the status of select record sets
  • The PostgreSQL DB server and ODBC client have been updated to version 15.5-1

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

Processing Hyphenated MS Data with NMR Workbook Suite

Improved Display and Reporting of Structures on Chromatographic Traces

  • You now have the option to selectively display structures on chromatographic traces, consolidating information in one place. This feature allows you to control which structures to display and include in reports.
    What's New Spectrus Processor - Display selected structure(s) on chromatographic traces

Display selected structure(s) on chromatographic traces.  

Simplified Analysis with Reoccurring Ions

  • You can now add reoccurring ions to the Component Interpretation Options, allowing you to automatically search and label reoccurring ions when assigning a component
    What's New Spectrus Processor - add reoccurring ions to the Component Interpretation Options

Highlighted ions are those populated in the reoccurring ions tab and are clearly labeled on the spectrum for ease of interpretation. 

Greater Confidence in Identification with Improved MS Match Score

  • You can now include multiply-charged ions and/or modifications into your MS Match score, giving you greater confidence in identification

Improvements in the Use of Internal Standards in Hyphenated Data Sets (LC/UV/MS, GC/MS)

  • You can now calculate relative areas for all components if one component is selected as the internal standard

Easier Export of Components to Excel

  • You now have the option to selectively push results including structure and molecular formulae from the Table of Components to Excel

Improved Accuracy in Area Calculations

  • Using improved peak picking for XICs you can now manually adjust the border and/or baseline of peaks on XIC traces

Improved Efficiency of MS Data Processing

  • You can now use preset options for Profiles to link instruments to specific accuracy, reporting, preferences, and script settings
    • Set known parameters by instrument to minimize errors and improve efficiency

Improved Visualization of MS and UV Spectra

  • You can now more easily review data with fixed positions for UV and MS Spectra
    • Component Spectra are permanently fixed on the left and scan spectra are on the right

Improved Regulatory Compliance

You can easily store and visualize XIC accuracies and identify the accuracy used to extract XICs.

  • Optionally display accuracies in the LC/UV/MS legend, in the chromatogram legend, and appended to the chromatogram name
  • Visualize any accuracy changes in the History Record
  • Store and display XIC accuracy in Spectrus DB, and visualize in reports

Improved Reporting Functionality

We have added more options for reporting functionality including:

  • Ability to include full and deconvoluted areas in reports
  • Ability to zoom to a defined region around an MSn Precursor
  • Report “All” wavelengths for flat UV traces inside hyphenated datasets
  • Display multiple descriptors on peaks in flat chromatograms such as retention time and name

Ease of Use Improvements

  • You can access all available options in mass spectral right-click menus at once
  • Quickly restore your zoom with a new hotkey for zoom undo (“U”)

Want to learn more?

Read more about the full features of NMR Workbook Suite, or contact us for help upgrading your software.

Learn More About NMR Workbook Suite