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What’s New in Method Selection Suite Version 2021

Version 2021 of Method Selection Suite improves existing features. Read below for details, and contact us for help upgrading your software.

  • 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

Better Handling of Peaks Near Gradient Breakpoints

  • Avoid elution near gradient breakpoints. You can define a minimum distance between a peak and the breakpoint during optimization. This option improves peak shape and increases robustness.
  • View gradient breakpoints (corrected for dead time and dwell time) on the simulated chromatogram. Quickly see where they fall relative to crucial peaks.

    Dashed red lines show where gradient breakpoints fall relative to chromatographic peaks

Control Resolution and Co-elution with Additional Options

  • Define different resolution limits for main components. Each component now has a Resolution Scale parameter that lets you individually control its allowed minimum resolution.
    • For example, setting the Resolution Scale to 2 for Component A will set its minimum resolution to twice the globally defined minimum resolution for the rest of the peaks.
  • Create groups of peaks allowed to co-elute. These peaks will not be optimized for separation from each other, but they will be separated from peaks outside the group.

Display Custom Information in Standard Lists, Legends, and Tables

  • In the pH selection tool, you can now display compound names (or any other user data) alongside the compound ID. The value will also display on reports.

    Compound names (or other user data values) are displayed above the compound structure. They also show up when hovering over the structure ID in the legend.
  • Add your own items to the standard lists for choosing solvents and buffers. You can now edit the [Custom Solvents] and [Custom Buffers] sections in the LC_MOBILE_PHASES.INI file, located in your ACD/Labs installation folder.

Improved Integration

  • 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

Access More Features by Converting Flat Chromatograms into Hyphenated Data

  • Convert flat (single-channel) chromatograms into hyphenated data to access Projects, Table of Components, and other peak information. Give single-channel and multi-dimensional datasets a consistent look in the Processor window and reports.
    • This option automatically appears during data import. It can also be activated manually after import.
    • Previously, single-channel chromatograms could only be imported as flat chromatograms, which don’t support features like the Table of Components.

Improved search for structures that include graphical objects, molecules with chiral centers, and data range values

  • Search for large/complex molecules where graphical objects are used to represent defined formulas.

    Represent complex molecules with graphical objects, e.g., proteins, antibody-drug conjugates, nanoparticles on surfaces, etc.
  • 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.

  • 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).

As always, you can process data from other analytical techniques in Method Selection Suite via the Processor interface. (This is separate from the main method development features.) We’ve improved features for these techniques as well:

Analysis of LC/MS Data with Method Selection 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

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.
  • You can now annotate spectra with fragment losses (e.g., loss of HCl).

Analysis of NMR Data with Method Selection Suite

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).

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.