The Convert Profile Data to Centroid import option is now available for Agilent MassHunter data folders (.D). When the option is selected and centroid spectra are not available, profile spectra are centroided before being imported. The centroids are calculated as the weighted average of masses with intensities at 50% of the profile peak height.
The Convert Profile Data to Centroid import option is now available for the JEOL MassCenter Profile MS data format (.7rw). When the option is selected, profile spectra are centroided before being imported. The centroids are calculated as the weighted average of masses with intensities at 50% of the profile peak height.
The Convert Profile Data to Centroid import option is now available for AB SCIEX MS data files (.wiff). When the option is selected, profile spectra are centroided before being imported. The centroids are calculated as the weighted average of masses with intensities at 50% of the profile peak height.
Several operations throughout the software which previously only supported importing CSV files now support importing Excel XLS and XLSX files:
The .xlsx Excel Workbook format is used instead of the old .xls format in all report and table exporting actions that previously supported saving to an Excel format.
The software has improved performance when opening and operating on images with many areas.
The middle mouse button can now be used to click and drag the Image View from any cursor mode.
The Compare Images (Side-by-Side) tool supports editing existing matched markers (matched automatically by name) as well as specifying custom matched markers from the Markers tab.
The Compare Images (Side-by-Side) tool includes a new table in the Blobs - Differences tab. The table displays difference statistics and match scores between all matched blobs across the images.
The Compare Images (Side-by-Side) tool displays information on the selected blobs in the new Selected tab including spectra (if available), retention times, response values, and matching scores computed between the two blobs.
The Compare Images (Side-by-Side) tool now allows users to choose nearest neighbor, bilinear, and bicubic interpolation options for image views. By default, bilinear interpolation is used for high-resolution views when zoomed in.
The Compare Images (Side-by-Side) tool supports disabling the transform with the new No Transform option.
The Investigator interface content and layout have been redesigned. Tabs are now organized based on the analysis workflow actions they are associated with. The overview header and the Data tab are always visible, and provide information on the data files currently loaded into the open Analysis. New tabs can be opened by performing the analysis workflow actions accessible on the toolbar on the upper right. The currently available actions are:
A new Configuration tab (under the Data tab) displays information relating to the configuration settings used to load the data to the analysis.
The Find Compounds tool in Investigator now has a better interface to make inspecting compounds of interest easier. Selecting a compound will now display detailed compound information directly in a preview tab, with the option to open multiple tabs for faster comparison and review.
Multiple WibuKey dongles may now be used on a single system, allowing multiple different editions of the software to operate on a single system.
When importing spectra with negative intensities from a profile-only data file, the Convert Profile to Centroid import option with Background Threshold set to a negative value would result in spectra with empty m/z values.
Affected Versions: This bug only affected version 2021r3.
Workaround: Set the Background Threshold parameter to 0.
Importing the Mass Spectra channel of some Agilent MassHunter IMS data using File > Import instead of File > Import Agilent MassHunter IMS Data would result in an error message: "All multi-spectra are empty!" and import nothing.
Importing an MS channel from the Agilent OpenLab raw data file format (*.dx) would take significantly longer than expected.
Affected Versions: This bug only affected version 2021r3.
For data with only one MS2 spectrum per MS1 scan, when viewing MS/MS spectra in MS View, the MS/MS spectra may actually belong to one of the neighboring samples.
From the Project software, Reports > Summary Report with multiple images saved to an Excel .xls file would produce an invalid file that could not be opened by some versions of Excel.
Affected Versions: This bug affects versions 2020r2 - 2021r3.
From the Project software, if Run > Process Runs when both the Convert Profile Data to Centroid and the Import the channel, if available, with name containing were enabled, centroiding would not be performed.
Affected Versions: This bug only affected version 2021r3.
From the Investigator software, the Compound Finder tool (previously accessible at Tools > Compound Finder, now accessible from the Find Compounds button on the main toolbar) did not remember the last used file path for exporting or the last used bubble chart configuration.
From the Investigator software, the Spectra view on the Compounds perspective would not be shown if the first image had no blobs.
Tools > Compare Images (Side-by-Side) was unexpectedly slow to refresh the view when changing the transform or color map options.
In Tools > Compare Images (Side-by-Side), zooming on one of the two images would sometimes incorrectly zoom the opposite view such that it no longer focused on the corresponding area of the image.
The spectrum view chart available throughout the software had an incorrectly positioned axis label, and inconsistent font for Flat Look and Feel.
The software now requires a 64-bit Windows system. 32-bit operating systems are no longer supported.
The software will no longer display the login dialog by default at startup. Instead, it will default to using the current system login. To re-enable the login dialog, go to Configure > Settings > System and uncheck Always login with current system user account.
Investigator now uses the terminology Peaks instead of Blobs. This change applies throughout the Investigator interface, as well as the tables and reports exported from Investigator.
The reports saved with the save icon seen throughout the charts of the Investigator software now default to saving to XLSX instead of HTML.