- 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 an entire 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.
- When optimizing in LC Simulator, view gradient breakpoints (corrected for dead time and dwell time) on the simulated chromatogram. Quickly see where they fall relative to crucial 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.
Sort and Revise Experiments
- Automatically sort planned experiments into a more efficient order (based on their method parameters). The program will also prompt you to allow method sorting before experiment execution and when adding missing experiments after strategy updates.
Display Custom Information in Standard Lists, Legends, and Tables
- You can now attach molecular formulas and monoisotopic masses to the Table of Peaks. Previously, you could only attach structures.
- 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.
- 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.
- 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
Access More Features by Converting Flat Chromatograms into Hyphenated Data
- In the Processor interface, you can convert flat (single-channel) chromatograms into hyphenated data to access Projects, Table of Components, and other peak information. Make single-channel and multi-dimensional datasets have 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.
- When creating a standard QbD report, you can now choose to report only the selected wave. (If the selected wave is not the first wave, a summary of the prior waves will also be reported.)
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.
- 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.
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).
You can use the Processor interface in AutoChrom to process data from other analytical techniques. (This is separate from the main method development features.) We’ve improved features for these techniques as well:
Analysis of LC/MS Data with AutoChrom
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 AutoChrom
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.
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.
Integrate All Peaks in Series of NMR Data
- In Group mode, view peak integral values for all spectra in a series