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What's New in KnowItAll 2024

We, 14.2.2024
| Original article from: LabRulez
With the KnowItAll 2024 software release, Wiley continues to expand KnowItAll’s capabilities, including a new quantitative analysis tool that can significantly simplify your workflow.
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  • Photo: Wiley: What's New in KnowItAll 2024
  • Video: Wiley Spectroscopy: What's New in KnowItAll 2024

KnowItAll is better than ever with new tools and advances for your analytical workflow from analysis to reporting

Powerful Software. Quality Data. Results You Can Rely On.

Wiley’s KnowItAll spectral software offers solutions to identify, analyze, and manage analytical and chemical data. Combined with Wiley’s comprehensive, high-quality spectral reference libraries, it provides an unparalleled solution for fast, reliable spectral analysis.

With the KnowItAll 2024 software release, Wiley continues to expand KnowItAll’s capabilities, including a new quantitative analysis tool that can significantly simplify your workflow; plus, many advances and improvements to data management, processing, and reporting across various techniques.

Below is a full and detailed summary of the many exciting updates.

Access to features and data depends on the user’s license and edition of the software you are using.

NEW! Quantitation Tool

No more switching back and forth between packages! Consolidate your software & workflow using KnowItAll’s integrated quantitation tool.

Wiley’s KnowItAll has always helped us answer the question of “what” is the identity of a substance. And now, with the 2024 release, KnowItAll can help us answer “how much” of the substance there is with a new quantitative analysis tool to complete and simplify your workflow.

Wiley: What's New in KnowItAll 2024: Because your analytical tools and techniques are integrated into a single environment, KnowItAll makes the laboratory workflow seamless

This valuable quantitation tool is now available as an option for the KnowItAll software and included with KnowItAll Campus-Wide subscriptions. Currently supports quantitation workflows for GC-MS, IR, Raman, UV-Vis, and GC.

Technique-Specific Advances

In this release, we continue to advance our NMR and LC-MS capabilities within KnowItAll toward a standard of excellence on par with our benchmark IR, Raman, and GC-MS workflows.

NEW! Wiley Database of Predicted IR Spectra

This new optional database with over 250,000 predicted spectra was created by Wiley Science Solutions using an AI-powered spectrum prediction engine derived from its high-quality Fourier-transform infrared spectroscopy (FTIR) empirical spectral database collection—the largest commercially available. The predicted library can be used along with Wiley’s empirical IR spectral reference databases in spectral analysis of unknown samples, especially useful for rarer compounds and materials, when a match cannot be found in any empirical database.

As you can see below, the predicted data (blue) fills in the chemical space of the empirical training set (red) as it works within the boundaries of what can be predicted from the underlying empirical data.

Wiley: What's New in KnowItAll 2024: Zoomed in 130%, Wiley IR empirical data only Wiley: What's New in KnowItAll 2024: Zoomed in 130%, predicted IR data included

NMR Workflow Simplified & Updated

New and updated tools to streamline structure elucidation

Wiley: What's New in KnowItAll 2024: NMR Workflow Simplified & Updated.jpg

In this release, we have significantly revamped NMR structure elucidation workflows with improvements to NMR processing and interactive user-created databases that can store experimental spectra, structures, and metadata for future viewing and fast database searching, plus automatic report generation for HNMR and CNMR. Here is an overview of the changes:

In ProcessIt

Updated integration methods, phasing, and solvent referencing tools

  • Functional improvements to macros
  • Updated integration methods (integral standardized to sum 1.0)
  • Updated phasing algorithm
  • Raw file retains name of parent folder (meets standard naming convention for raw NMR data)

In MineIt

New tools for multiplet analysis and assignment

  • The structure assignment and multiplet analysis dialogs have been separated into two distinct steps and dialogs in MineIt. Users with 1H-NMR or 13C-NMR spectra can analyze multiplets using the Define Multiplets dialog, and then assign multiplets to the chemical structure using the Assign Structure dialog.
  • And now, for each 1H and 13C record databased in MineIt, KnowItAll’s NMR Tools can automatically generate an NMR report.

Wiley: What's New in KnowItAll 2024: Use the Define Multiplets dialog to group peaks into multiplets, and obtain an automatic evaluation of splitting patterns, coupling constants, and chemical shifts

Wiley: What's New in KnowItAll 2024: The Assign Structure dialog supports structural symmetry for faster assignment; users can assign cross-coupling to heteroatoms as needed (e.g., 1H-31P and 13C-19F)

Wiley: What's New in KnowItAll 2024: Automatically generate an NMR Report for archived NMR spectra

LC-MS Advances

In this release significant advances have been made for LC-MS workflows to processing, data mining, and database building.

  • Users can now import LC-MS raw chromatogram files and view the correlated mass spectra at different time points. Supports: Agilent, Thermo, Waters, Bruker (.d folders of subtype .baf, .tsf, .tdf). View current files supported here.
  • In ProcessIt and MineIt, when a user imports a chromatogram, if multiple MS Levels exist, an MS Level filter panel will be displayed. User can filter their MS scans by All, n=1, n=2, etc.
  • User can now add peak labels to databases, including import peak labels from SDF and MSP files.
  • Chromatogram property values will now display if user displays “Property Table” in ProcessIt.
  • A new user database type now supported in MineIt: MS(IMS) for ion mobility – mass spectrometry records. IMS-MS spectral pane for MineIt, allowing users to distinguish their IMS samples from LC-MS or GC-MS methods.

Wiley: What's New in KnowItAll 2024: New MS Level Configuration pane allows user to separately display MSn levels if n >1 exists. The same filter also appears for MS (LC) records in MineIt. This allows users to separately isolate desired MS levels for extraction, searching, etc.

GC-MS Advances

GC-MS analysis is a process of component separation and identification. Done manually, it can be a time-consuming and challenging task, especially in a complex analyte such as petrochemicals and other complex organic samples.   

To empower researchers, KnowItAll 2024 revamps manual GC-MS processing to provide users greater control of component separation and identification. These improvements, combined with the completely automated data analysis in the previous release, make KnowItAll 2024 an even more reliable, efficient, powerful, and accurate tool for GC-MS data analysis.

Wiley: What's New in KnowItAll 2024: ProcessIt MS now provides a hit list for each extracted MS for user review within it

General Updates

In this release we have made multiple updates to streamline the analytical workflow, as well as improvements based on user feedback.

MineIt

  • Now allows peak labeling in user databases
  • Database differentiation capabilities for Raman-SERS data, IMS-MS
  • Ability to display NMR coupling data directly on a structure
  • Import for multiple SDF files, as well as NIST databases
  • Ability to wrap spectral titles
  • Row height now saved as part of display profile
  • Export MineIt hitlists to csv files (does not include spectra)
  • Added “Implicit Hydrogen” menu-item (default for MS applications)
  • Option to display records by a field other than record name when multiple spectra exist in same record with same spectral type. (e.g., instead display records by date of collection, collision energy, chromatographic method, etc.)

SearchIt

  • Usability improvements to interface include batch search more prominent on the search interface, quick and field search now combined on the dialog box, hit list display profiles can now be applied for searches
  • SearchIt MS: optimized corrections added (Mass defect by default, MS spectrum skewing optional); now allows m/z range restrictions

ReportIt

  • The user license is added to all report templates
  • Hit list table are auto extended to multiple pages (vs. a fixed size

ProcessIt

  • Improved Area Under the Curve (AUC) calculations
  • Second integration method option added Tangential Skim
  • Transfer MS file to SearchIt with brief filename and slice# as tag

ID Expert

  • Displays fragment structure for functional group (IR, Raman)
  • ID Expert report refresh

Other

  • DEA Controlled Substance Prediction has been updated with the latest DEA regulation rules. For some background: within the Wiley KnowItAll Spectroscopy and ChemWindow software, one can categorize chemical structures of controlled substances using property prediction in the MineIt application. This predictive model categorizes structures using a database of DEA regulation rules.
  • Example markush stype structures database is added for reference
  • Various accessibility improvements
  • Menu item added under the Help menu to view the End User License Agreement (EULA)
  • Improved VPAT scores for better accessibility
  • Additionally, multiple bug fixes implemented, including:
    • Corrected crash when a “.D” folder does not contain an “ms.data” file
    • Issues with SDF Export of xnmr data (ProcessIt)
    • Clip art button now functional (ReportIt)
    • NMR processing bugs
    • Many additional minor reported bugs fixed

Training Documents Updated

  • Major updates to training documents: This series of lessons provides tutorials the user can follow along with here

Compatibility

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