When importing from an Agilent OpenLab Raw Data file with multiple channels, the Select a Data Channel dialog includes more details in the Description field for each channel.
When importing from a data file with multiple channels, the Data Channel and Data Channel Description fields will be saved to the Image Attributes.
When importing from an image file (e.g., bmp, jpg, png), the import options dialog has a new Transpose option for transposing the imported data.
The library search functionality of the software is now compatible with the new NIST23 Mass Spectral Library and Search Software.
The NIST Search Settings (Configure > Settings > Search Library) now includes a Sync Settings button. This button is used to sync all settings from the NIST Search Settings and NIST RI Settings tabs to the NIST installation at the currently configured NIST Path. Several additional settings will also be set to their preferred values for compatibility purposes. These settings are detailed in a confirmation dialog.
When performing library search, there is now improved detection and correction of invalid NIST search conditions. The following invalid settings are detected when performing an Interactive search via the NIST MS Search Program.
If any of these invalid settings are detected, the user will be prompted to close the NIST MS Search Program. It will automatically be relaunched with the corrected settings. Similarly, if a different version of the NIST MS Search Program is running, the user will be prompted to close it and the correct version will automatically be launched.
Performing Interactive library search via the NIST MS Search Program is now supported with batch processing (e.g., Project > Run > Process Runs) and Command Line. This behavior is controlled by the Use Batch search method for batch processing and Command Line option in the NIST Search Settings (Configure > Settings > Search Library). By default, batch processing and command line will always use the Batch search method instead of the currently configured Search Method setting, if able. If a particular search type is not supported by the Batch search method, Interactive will now be used as a fallback. To use the Interactive search method in all cases, this option can be disabled.
Compatibility: Old methods and configurations will still behave the same as previously for batch processing and Command Line: using the Batch search method. The exception is that in the case of a search type is not supported by the Batch search method, Interactive search will now be used instead of a hard failure.
Template > Match Template has been optimized to significantly improve performance while producing the same results as previously. This improvement can be seen when using Qualifier CLICs or Spectral Constraints to perform spectral matching on MS data. Speedups ranging from 2x-4x faster may be seen under the right conditions.
When viewing a transformed template using the Matches Only view mode, the template transform lines are now hidden for a clearer display.
Assigning class labels to images in Investigator is now easier with two new features:
The image list in the Images Perspective of Investigator now has a toolbar with buttons for adding, removing, and labeling images.
The Auto generate a feature template option for Investigator > File > Load Images... now has a dedicated options dialog with more settings that opens after confirming the settings on the Load Options dialog.
When using Auto generate a feature template, a subset of the runs may be selected for creation of the feature template. The selection should include runs that give a full representation of all samples. Using fewer runs can substantially speed up the generation. Runs can be selected and deselected via the checkboxes and the toolbar buttons.
The Select Runs by Class... button enables convenient selection of a subset of runs as defined by their class.
When using Auto generate a feature template, a new Class-based workflow can be used to improve performance and results. Whereas the Complete workflow performs pairwise matchings between all pairs of runs, the Class-based workflow performs pairwise matchings between all pairs of runs within each specified class. Then, for each class, all class runs are aligned and summed into class cumulative images. Finally, the class cumulative images are matched, aligned, and summed into a single cumulative image. If classes are available, this workflow is generally faster and may produce better alignment.
When using Auto generate a feature template, a new option for qualifier CLICs in the reliable peak template is available. This option determines how qualifier CLICs are derived from the set of matched peaks when creating the reliable peak template.
Compatibility: Choose the None option to match previous behavior.
When using Auto generate a feature template, the Alignment - Reliable Peaks > Preferred Set option now includes several suggested values in additional to being user editable to specify custom values.
The Match Templates step during the Auto generate a feature template process has been optimized to significantly improve performance while producing the same results as previously. Some improvement should be seen in all cases but it is particularly noticeable when using Qualifier CLICs or Spectral Constraints to perform spectral matching on MS data. Additionally, the improvement is more significant the more images being matched. Speedups ranging from 2x-6x faster may be seen under the right conditions.
The Generate Reliable Template step during the Auto generate a feature template process has been optimized when using a relaxed reliable peak set (instead of the Most Constrained one) to significantly improve performance while producing the same results as previously. The improvement is substantially more significant the more images being matched. Speedups ranging from 10x-100x faster or more may be seen under the right conditions.
Importing certain BenchTOF LSC data files with the SD04 data block would cause an exception and the import would fail.
Importing a MassHunter .D data file would cause an uncaught exception when the data file uses comma decimal separators or invalid modulation values.
Affected Versions: This bug affects versions v2021r3 - v2022r2.
Importing a picture which has alpha channel data would cause an error and the import would fail.
Workaround: Use third-party software to remove the alpha channel from the image.
When using the Edit > Auto Mesh > Custom Grid tool, the Contour Level text field might have become uneditable while Contour Bounding Box type was selected. Also, the blob selection error message was incorrect for the specified blob selection option.
Workaround: Toggle the Marker Panel type to Bounding Box then back to Contour Bounding Box to enable editing for the Contour Level value.
When using the Edit > Auto Mesh > Custom Grid tool, the Bounding Box type would result in the wrong bounding box shape for wrap-around blobs.
Workaround: Use the Contour Bounding Box type instead with '0.0' as the Contour Level.
When adding a vertex to a shared edge of a mesh, the vertex might have been added to the wrong edge of the neighboring shapes.
Workaround: The workaround varies based on the case, but it helps to make sure you are left-clicking as close to the shape's edge as possible, zooming in if needed.
Using the Detect/Edit Blobs cursor mode action would sometimes run indefinitely for specific chromatogram regions where there was an extended perfectly flat baseline.
Performing a library search with Search Method set to Interactive would incorrectly set the Any Peaks Search > Max Num of Hits setting of the MS Search program to be set to the Hitlist size.
Performing a library search with Search Method set to Interactive would incorrectly set the value for the MS/MS Precursor m/z > Search value Select type setting of the MS Search program.
Sending a bug report via Help > Incident Report might have failed to send the report, showing an error dialog.
Workaround: The error dialog will provide instructions for sending the bug report via email.
The MS Viewer dialog will set all MS/MS spectra as not visible when opened. The Active and Visible table columns can be used to view the spectra.
The Normal Search Type is used as the default for NIST23 versions of MS Search. The Quick Search Type is maintained as the default for other NIST versions.