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What’s New in Spectrus Processor Version 2023

Version 2023 of Spectrus Processor adds new features, including expansion of data that can be exported to JSON format, new functionality for qNMR, and improvement in the display of mass spectral search results, among other improvements. Read below for details, and contact us for help upgrading your software.

Improved Peak Naming for xC/UV/MS Data

Fine-tune peak naming for xC/UV/MS data with new options to:

  • Automatically name your peak as a prefix + (optional) number suffix or use selected attributes (i.e., metadata, spectral parameters, etc.)
  • Import peak names from your CDS
  • Transfer peak names to the Table of Components and keep user-defined names

Consolidated Display of Results from Mass Spectral Search

You can now review mass spectral search results more conveniently and find the correct match through concurrent display of the query spectrum with hit spectra, structures, and metadata.

Query Spectrum
Query spectrum can be visualized simultaneously with hit spectra, structures, and metadata for faster review and comparison.

Include Integral Assessment in Structure Verification

You can now assess how well the experimental 1H integral values match those predicted for the complete structure using the integral maximum and standard deviations in the Structure User Data table.

Adjust Solvent Integral to Minimize Error in External Standard qNMR

You can now compensate for error introduced by variability between NMR tubes when using an external standard for qNMR by normalizing the solvent integral in your spectrum with respect to that of the calibration spectrum.

Apply Solvent Correction
Apply Solvent Correction in external reference qNMR to minimize the error resulting from variations between NMR tubes.
  • We improved data import from:
    • Agilent OpenLab ChemStation and Bruker LC/MS ToF DAD traces—DAD data and extracted wavelengths can now be imported and viewed
    • We now support Shimadzu LabSolutions CDS data from LCMS-9050 Q-TOFs
    • We now support import from archives (i.e., *.zip)
    • Thermo Scientific Chromeleon CDS add-on is improved to display m/z values for SIM data
    • OpenLab CDS add-on now uses a single processing method to export all datasets in the OpenLab CDS repository

Improved Peak Detection and Integration for Hyphenated Data

You now have new options for the detection and integration of peaks:

  • Specify an m/z range for spectral searching allowing the exclusion of extraneous ions and improving HQI (hit quality index) score
  • Set a minimum area (% of max) threshold
  • Combine adjacent and overlapping peaks by maximum resolution, and maximum number of peaks, and apply them to a specified region
  • Apply minimum and maximum FWHM thresholds to flat chromatogram traces
  • Equalize liftoff and touchdown heights

Account for Blank Injections for Sample Cleanup in LC/MS Data

You can now subtract flat chromatogram curves from one another to account for blank injections.

Expanded Database Search Options

You now have more tools for finding the data you need within database records.

  • Search for records where a given table exists or not
  • Common mass spectrometry related queries can now be done for a remote database
  • Column names are now searchable for all tables in database records
  • Perform further searches within the results of a previous search

Visualize Your Graph Data More Easily

  • Customize the size of data points
  • Highlight records from a given filter
  • Review large data sets more easily through faster display speed
  • Add known fragment structures to unassigned MS peaks when atom connectivity differs from the parent structure
  • Select and review the component formulae before assigning MS data
  • Set method details (i.e., gradient, flow rate, etc.) once and apply across all chromatographic traces