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Current Software Versions

What’s New in AutoChrom Version 2022

Version 2022 of AutoChrom adds new features, including Target Processing and AutoChrom for OpenLab CDS, and improves existing ones. Read below for details, and contact us for help upgrading your software.

  • We improved data import from:
    • Waters UNIFI and Waters Connect with ACD/Labs “Connect to” tool. You can now import processed results and import and view each file within a project. Import RDa data too.
    • OpenLab CDS Add-On—we have increased the peak fields and custom parameters we import
    • Xcalibur—you can view the UV wavelength on import and in the data processing interface
    • Shimadzu LabSolutions CDS Add-On—we have increased the metadata and peak fields we import
    • Bruker CompassXtract—we have accelerated the translation process allowing you quicker access to your data
    • Import from Archive (i.e., *.zip) – you can save time by skipping the unzip step for supported archived folder formats

New Support for OpenLab CDS – Online and Offline

  • LC/UV instruments controlled by Agilent OpenLab CDS v2.5 and v2.6 can now be connected and controlled for fully automated method development and optimization.

Faster Processing of Isobaric Compounds with Targeted Processing

  • For faster, more user-friendly processing of isobaric compounds, we have introduced targeted processing. Specify isobaric (or other) targets and automatically process all operations including extraction of ion chromatograms, execution of component extraction, peak picking, matching, and labeling in one step.

Transfer Methods without Impacting Method Performance by Varying Optimization Parameters

  • You can now vary column optimization parameters and autogenerate methods to aid method transfer between groups or CxO partners without impacting method performance.
    • Modify column optimization parameters for methods (e.g., flow rate, column length, column diameter, dwell volume, etc.)
View values for the selected method (under the nominal column) and vary column optimization parameters to the enumerated values in the “Vary Method Parameters” dialog window, for each method.
    • Autogenerate a new group of methods with all possible combinations of varied parameters to ensure coverage of relevant method space.
Visualize the experimental methods (in bold), the autogenerated methods for each possible combination of varied parameters, and any user-made manual manipulations in one table.

Increased Flexibility in Reporting

  • You can now include composite chromatograms in the standard report.
    • Zoom in on the adaptive time (x) axis for better visualization of peaks, use the optimal vertical (y) axis zoom to see where your dominant peak appears as well as the details of smaller peaks; or you can zoom in both directions.

Comparison of the zoomed and not zoomed composite chromatogram in the standard report. Version 2 shows both the adaptive time (x) axis zoom and vertical (y) axis zoom, allowing you to better visualize your peaks and giving you a minimal time range where peaks are still visible.

Improved Support for ChemStation

  • We now support the use of a makeup pump for LC/MS and SFC/MS (mandatory) instruments for ChemStation (with and without instrument control).

Select and Transfer Multiple Methods Simultaneously

  • New columns containing method data (e.g., critical pairs, start %B duration, etc.) have been added.
  • You can now select multiple methods for deletion or transfer to the processing interface.
    • Selected simulated chromatograms can be transferred to the processing interface as individual datasets or series (with relevant metadata e.g., critical pairs, gradient program, run time, Min Rs, etc.) Previously, you could only select and transfer one method at a time.
Series of chromatograms transferred from optimization, showing critical pairs and additional metadata.

New Features for MS & Chrom Data Processing

Inclusion of NIST MS Search
  • You can now use the NIST MS Search in spectral searching (also available as part of the IXCR workflow)

    Spectrus Processor v2022
    Obtain component name, MF (match factor), RMF (relative match factor) and probability of spectral match directly from NIST
Improved Hit Refinement for GC/MS Data with Component Deconvolution Workflows
  • The software now supports radical cation (+.) structures. You can now automatically identify radical cations in data interpretation.

Improved Features for MS & Chrom Data Processing

Greater flexibility when working with series of flat chromatograms in hyphenated data sets (LC/UV/MS, GC/MS)
  • Flat chromatograms and hyphenated data can be combined as series and saved as separate *.spectrus files. Table of Components, structures and biotransformation maps can be saved for each trace.
    MS Workbook Suite v2022
    xC/UV/MS files can be collected as a series, saved as separate *.spectrus files and contain tables linked to each trace.
Transfer Peaks to the Table of Components
  • You can now choose to merge or overwrite when transferring named peaks to the Table of Components
Filter Spectral Search Results by Spectrum Polarity
  • You can now choose to filter spectral search results by spectrum polarity to ensure hits are relevant to your data
Improvements in Processing Multiply Charged Ions
Improved Verification of Multiply Charged Ions
  • Now you can include multiply charged ions in the MS match verification of your molecular formula or structure
Find Target Ions
  • You can now find target ions when any charge state (+/- 6) is present.
Set Filters for Auto Peak Picking
  • You can now set a minimum USP signal-to-noise ratio to filter out peaks selected in the automatic peak picking algorithm
Report MSn Spectra
  • You can choose to report multiple spectra by collision energy range and/or a specified value(s)
Increased Flexibility in Reporting LC/MS Data
  • You can report peaks and components, one-per-page
Ease of Use Improvements
  • Set the number of decimal places for mass values rounding before calculating of Mass Error
  • Set the number of decimal places to be displayed for peak retention time and area values
  • Isotope clusters can now be highlighted in the spectrum for formulae generated by Formula Generator and placed in the Table of Formulae
  • There is now a new keyboard shortcut for horizontal zooming in spectra and chromatograms

New Features for NMR Data Processing

Process NUS Data with New Fast Algorithm
  • You can now reconstruct 2D raw data acquired in Non-Uniform-Sampling (NUS) mode with a new, faster algorithm
Reference X Nuclei Spectra by Absolute Frequency
  • You can now perform absolute referencing of the X nucleus (e.g., 15N, 19F, 31P, etc.) axis of 1D and 2D spectra based on a starting 1H or 13C spectrum
    • For Bruker/TopSpin spectra of the same sample recorded consecutively, you use the observed absolute frequency of the reference signal from the 1H or 13C 1D spectra to reference the X spectra
Identify Overlayed 2D Spectra from New Color Legend
  • You can now see which color corresponds to which spectrum in a legend when overlaying 2D spectra
    Spectrus Processor v2022
    Legend shows which spectrum is assigned to each color when working with multiple overlayed 2D spectra.
Use *.spectrus Files in Group Macros
  • You can now execute group macros on multiple *.spectrus files

Improved Features for NMR Data Processing

Better Handling of Multiplets on the Side of Broad Water Peaks
  • You can now get a more accurate integration of multiplets found on the edges of broad water peaks by enabling the Ignore Broad Water Peak option in your multiplet analysis
    Spectrus Processor v2022
    Perform more accurate integrations of multiplets on the sides of a broad water peak.
New Fields in the Table of User Data
  • You can now see the reference and signal that were used in the Table of User Data
  • You can now see the sum of all relative integrals for 1H spectra in the Table of User Data
See When Fourier Transform is Active in Preprocessing
  • You can now see when Fourier transform is active in the Preprocessing Options to prevent disruptions to subsequent tasks
Apply 1D and 2D Preferences to all Open 1D and 2D Spectra
  • You can now apply a set of preferences to all open 1D or 2D spectra with a single mouse-click, instead of having to repeat for each spectrum
Set Filters for Auto-Peak Picking
  • You can now set a minimum USP signal to noise ratio to filter out peaks selected in the automatic peak-picking algorithm