• NEW! KnowItAll Automate SDK – Using a simple software developers’ kit (SDK) customers can eliminate manual steps of analyzing samples one by one. Now users can automatically perform spectral library searches against licensed spectral libraries and generate reports for review. And with this solution, there’s no need to open the KnowItAll interface—everything happens in the background, while you focus on other tasks.
• Offline licensing has been simplified. Users can now use their smartphone to activate without having to use the Activator app.

• Peak tables when included in reports are now extended to multiple pages (they are no longer condensed to fit the page making them easier to read) 
• Fixed several minor issues and bugs 

• Added new examples in the KnowItAll sample files for IR Prediction and new GC-MS example for quantitation
• Updated KnowItAll's DEA regulations substance classification tool. Learn more about this tool here

• Fixed several minor issues and bugs 

Below is a summary of software updates in the latest release.

For more details on this release, see What's New in KnowItAll 2024.

• Quantitative Analysis
  • New optional tool for quantitative analysis added to support external calibration, internal calibration, and standard addition analysis for ATR-IR, IR, GC-MS, GC, Raman, UV-Vis
• NMR Updates to NMR workflow to streamline structure elucidation
  • ProcessIt: Updated integration methods, phasing, and solvent referencing tools
  • MineIt: New tools for multiplet analysis and assignment
• LC-MS Databasing Advances
  • 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
• MineIt Application Updates
  • 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 Application Updates
  • 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 Application Updates
  • The user license is added to all report templates
  • Hit list table are auto extended to multiple pages (vs. a fixed size)
• ProcessIt Application Updates
  • 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 Application Updates
  • Displays fragment structure for functional group (IR, Raman)
  • ID Expert report refresh
• Other Updates
  • DEA Controlled Substance Prediction has been updated with the latest 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
  • Major updates to training documents: This series of lessons provides tutorials the user can follow along with here

• 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 fixed
• Many additional minor reported bugs fixed

• Includes an updated small demonstration database
• Added support for the single spectrum version of Shimadzu Raman (*.rpit) file format

• Fixed Bruker NMR FID interpretation issue 
• Improved database password protection enforcement 

• MS Expert
  • Can now search user databases in MS Expert
  • Improved processing of large data files
  • Manually added MS can now be searched
• ProcessIt MS
  • Changed default to show nominal mass (vs. accurate mass)
• ID Expert
  • Hit list shows spectrum column
• SearchIt
  • Added ability to set default number of peaks to match for MS
  • GC-MS is now the default data type when not specified in CDF
  • Users can now search hyperlink text
• AnalyzeIt
  • Added four additional classes to the Vapor Phase IR Knowledgebase
• QC Expert
  • Updated Japanese pdf template

• Query spectrum appears at the top in a stacked view of selected spectra
• Fixed several minor issues and bugs

Below is a summary of software updates in the latest release.

For more details and database updates see What's New in KnowItAll 2023 overview – English     Japanese     Chinese

• NEW! MS Expert – Automated Non-Targeted GC-MS Analysis – This feature combines fast, flexible deconvolution with reference database search into a single, automated workflow to identify components
• NEW! AnalyzeIt Vapor Phase IR – Patented Synthetic Cannabinoids – This patented technology classifies synthetic cannabinoids by examining the distinct bridge carbonyl band patterns synthetic cannabinoids exhibit. This feature can help forensic, law-enforcement, pharma and research communities accelerate drug analyses
• Thorough quality reviews and bug fixes to ensure feature stability and improve user experience
• Expanded accessibility features including ability to make the spectral axis and spectra thicker so it’s easier to view
• Improved property field filtering
• Preview the contents of SDF files without importing
• Option to display implied hydrogens
• Expanded and improved file support for Agilent, JEOL, PerkinElmer, Shimadzu, Thermo, Waters, and other data file formats
• Improved interface for manual GC-MS Analysis in the KnowItAll ProcessIt application
• QC Expert now supports QC comparison of chromatograms (in addition to IR and Raman) to a selected reference file
• Restored the ability to select SDB databases in MineIt
• Code base is upgraded to Visual Studio 2022
• For OEMs, our KnowItAll Spectrum Transfer Software Developer’s Kit can now handle MS files, in addition to IR and Raman
• Now officially supports Windows 11 (In addition to Windows 10)
• For Mac computers, KnowItAll requires Parallels 18 with Windows 11
• KnowItAll Spectroscopy Edition is now called the KnowItAll Analytical Edition
• MassTransit filters are also now included in KnowItAll editions

• Fixed several minor issues and bugs

• The New IR – Microplastics Classifications – Wiley Database is now included with the Spectroscopy Edition to classify spectra of microplastics in SearchIt (See Whitepaper)
• The DEA Controlled Substance Regulation Predictor rule base was updated and expanded. It can be used to classify chemical structures in KnowItAll user databases (via MineIt application – batch property prediction).  (See Whitepaper.)
• Outdated “test” batch property predictors removed from MineIt
• Multiple database updates/corrections 

• MS searches now report better reverse HQI result even if “Remove Replicates” is checked 
• Composite spectrum in mixture search results now displays spectrum name 
• Multiple Japanese translations updated. 
• ID Expert smaller screen display issues corrected 
• ID Expert columns can again be added back using Add/Edit columns 
• Several additional minor bugs fixed 

Below is a summary of software updates in the latest release.

For more details and database updates see What's New in KnowItAll 2021 overview – English     Japanese     Chinese

• Enhanced accessibility features, including keyboard access to menus, icon audio narration, tool tips
• New Mass Spec Features
  • Adaptive Search technology for MS (Patent Pending): When matching an unknown spectrum against a reference, this technology finds matches similar to the unknown but have additional or missing selective fragment(s). It then suggests what might be causing the differences, where possible.
  • MS Mixture Analysis: This feature (previously available for IR and Raman) was added MS. Perform a multi-component search by selecting the number of components to search. The result is a series of composite spectra, accompanied by the individual component spectra that comprise the composite and a residual spectrum (difference between the query spectrum and the composite spectrum).
  • MS Reverse Search to finds matches for peaks in the reference spectrum and ignores peaks which are only found in the unknown spectrum.
  • MS search algorithms and additional MS file formats supported -Includes NIST *.smp (single or multiple spectra) and high-res LC-MS (mzML, mzXML, MGF, MSn, Mz5)
• New SearchIt application features
  • Exact Mass Search now allows the user to include +/- adducts (i.e. H+, H-, Na+)
  • Fast Property Search: new quick look up for the most common properties
  • View unknown and reference peak tables in results
  • New views to compare spectra: Butterfly (places unknown query spectrum on the positive Y-axis and reference on the negative Y-axis) and Subtraction (allows you to view the difference spectrum)
• New MineIt application features
  • Addition of property calculators for single or batch calculations (elemental, isotopic, C-13 NMR prediction, bad baseline indicator, baseline analysis: area difference, SPLASH ID), various masses (average, exact, nominal)
  • A R.HQI (Reverse Hit Quality Index) column appears in results list when the user performs a reverse search of a mass spectrum
  • Users can send a spectrum–structure pair from a user-created KnowItAll database to NIST MS Interpreter or integrate the NIST Retention Time Calculator (Copy calculator to “C:\Program Files\KnowItAll\Bin” folder)
• New ChemWindow application features
  • Improved Windows Object Linking & Embedding (OLE) features for in-place editing and integration with Microsoft Office
  • OPSIN Name2Structure for name to structure conversion (option added to “Chemistry” menu)
  • Elemental and isotopic calculators now available (under the “MS Tools” menu)
  • Reintroduced reaction drawing and reaction file support: supports RInChI chemical identifiers reactions and CDX/CDXM files
• This version no longer supports Windows 32 bit OS. Customers that require a 32-bit version of KnowItAll can still download a 32-bit version of KnowItAll 2020 at www.knowitall.com/download
• If you download KnowItAll from www.knowitall.com/download, KnowItAll will now prompt you to select and then download the databases.
• Removed Infometrix Engine and AnalyzeIt MVP application from all editions
• The ChemWindow Edition will not have spectral search capability and the ATR solvent (WL) database will not be included. For spectral database searching, users should select the KnowItAll Spectroscopy Edition.

• Fixed several minor issues

Below is a summary of software updates in the latest release.

For more details and database updates see What's New in KnowItAll 2020 overview (published in 2020) – English     Japanese

• SearchIt interface defines the parameters the user may choose for their search on a single screen in a much more intuitive and logical way. User can more easily define technique, databases to search, additional parameters. 
• A new correlation algorithm has been created to conform to the most recent industry standard in ID Expert or SearchIt. (A “Correlation Classic” algorithm is still available for customers who wish to reproduce old search results using the old algorithm.)
• New “related compounds” view added to the search results in MineIt (from searches conducted in ID Expert or SearchIt) to interconnect all available reference data by structure, name, synonym, and CAS registry number.  
• Mixture Analysis application has been removed. This feature is now integrated as a an easy to use dropdown in the SearchIt interface (user chooses the number of components to search for from single component up to 5). Once user chooses more than one component from the drop-down, they also have the option to include and/or exclude specific known components from the mixture search.
• Deformulation Expert application was removed; this capability is now integrated into KnowItAll ID Expert and SearchIt. So now users can choose to search all licensed databases (including commercial compounds) or all licensed pure compounds.
• ProcessIt applications are now streamlined into a single application: instead of opening a separate application for each technique, KnowItAll detects the type of spectrum opened and presents the processing options possible for that technique.
• AnalyzeIt IR, IR Polymer, and Raman functional group analyses applications merged into a single application. 
• IR Spectra Classification for Designer Drugs tool integrated into ID Expert. Researchers can submit an unknown spectrum for quick classification using Wiley’s new IR Designer Drug Models. 
• Enhanced simultaneous multi-technique search feature to search unknown spectra from disparate multiple technique spectra simultaneously and visualize the results on a scatter plot. In this release the “All Compound” search intelligently links records from the various techniques by structure, InChI, InChIKey, CAS Registry Number, Name, Synonym to increase the chances for cross-technique identification.
• DEA Controlled Substance Prediction added to MineIt to predict the Drug Enforcement Agency classification of chemical structures drawn in a KnowItAll user database. Perform a batch property calculation for your database using this integrated rule-based prediction system.
• New tools added to ChemWindow make it easier to move, highlight, and select objects. It also includes a more comprehensive set of pre-defined substituent fragments and expanded “fuzzy” structure representation features.
• Discontinued support for Windows 7 and 8
• New file formats added for Metrohm and Hellma
• New KnowItAll Spectroscopy Edition package added for IR, MS, NIR, NMR, Raman, UV-Vis. Retired the following KnowItAll editions: KnowItAll Analytical Edition and Vibrational Spectroscopy Edition. 

Fixed several minor issues and bugs

• KnowItAll now includes advanced stereochemistry features. Using this technology, KnowItAll is able to interpret structures (drawn or imported) using traditional stereochemical drawing conventions. KnowItAll's ability to understand and preserve the stereochemical intent of each structure is critical to building any database containing structures and relating records to one another. It is compliant with the most recent IUPAC structure representation conventions as defined by the IUPAC Nomenclature of Organic Chemistry (Blue Book), 2013 Edition.
• Added vapor phase as a separate technique to improve spectral searching
• Added grating as physical quantity (lines per millimeter), exciting laser (numeric), laser power (watts, percentage, etc.)
• RapID and BWTek file filters added
• Made license activation terminology more consistent
• Discontinued Windows Vista support

• Fixed several minor issues

• KnowItAll ID Expert application available for all techniques supported in KnowItAll (IR, NIR, Raman, MS, NMR, UV-Vis)
• Added peak search to KnowItAll ID Expert
• Quickly import any available structures and properties directly from PubChem to enhance user-built databases
• Features added to the MineIt Database menu to make text more consistent by making it standardized, title case, or lower case
• Boiling point values can now be associated with pressure in user databases
• New InChi code support in user database
• Advanced settings in search now allow one to turn on and off individual optimized option
• Default search is now to remove spectral duplicates and replicates
• Removed Search Mode “Fast” and “Most Accurate” options from Advanced Options
• Many improvements to Enterprise Server: Simpler installation process, optimized corrections algorithm speed improved, database data more easily managed, databases now stored on disk using standard KnowItAll SDBX format, databases can be loaded through File Explorer by copying to the Databases folder, databases backed up easily with standard file system backup, large memory requirement removed, backend MySQL requirement has been removed
• No longer offering hit list keys
• Wiley is phasing out USB Security Device (“dongle”) license activation for its KnowItAll software & database products. If the computer is not connected to the internet, users can now activate using a SmartPhone or a computer that is connected to transfer license registration and license files via a USB
• Print selected records from MineIt and ProcessIt applications using File > Print
• Improved installation speed
• ProcessIt application displays standard deviation of all averaged spectra
• IDX file format support discontinued
• Discontinued Windows XP support.

• Fixed several minor issues

• Added Optimized Corrections – a patent-pending technology to perform a computationally complex set of corrections on all query and reference spectra in a search to find the optimal match between the query and each reference spectrum.
• Added KnowItAll Deformulation Expert application for the reverse engineering of commercial products of IR spectra into components (requires subscription to the KnowItAll IR Spectral Library to view unlocked search results)
• Added KnowItAll QC Expert application to perform a comparison of a sample IR or Raman spectrum against a reference spectrum
• KnowItAll Raman ID Expert and KnowItAll ATR/IR ID Expert applications combined into single application KnowItAll ID Expert (a separate subscription is required to access KnowItAll Spectral Libraries)
• Created KnowItAll Vibrational Spectroscopy Edition for IR, NIR, and Raman. Replaces KnowItAll IR and Raman Editions
• Revised KnowItAll Analytical Edition to includes several features that were previously options including AnalyzeIt IR, AnalyzeIt Raman, AnalyzeIt Polymer IR, and ID Expert (A separate subscription is required to access KnowItAll Spectral Libraries)
• Discontinued IUPAC NameIt and IUPAC DrawIt applications
• Discontinued KnowItAll UV-Vis Edition
• Added support for Windows 10

• Several bugs have been fixed

• Users can now change language via the License menu in KnowItAll (English, Chinese, French, German, or Japanese)

• Several bugs have been fixed

• Databases automatically updated in the background

• Several bugs have been fixed

• Added KnowItAll ATR/IR ID Expert and KnowItAll Raman ID Expert applications to assist in the identification of unknown spectra
• Mixture analysis speed increased
• RefineIt IR and Raman are renamed to ProcessIt IR and Raman respectively
• DrawIt is now named ChemWindow to reflect that this application uses the ChemWindow software
• Added new Infometrix model format – PMF

• Fixed several minor issues

• French and German localization improvement

• Several bugs have been fixed

• User can put multiple spectra of the same technique as well as different techniques into a single database record
• Improved GC-MS database building and data linking capabilities
• Added split window functions to allow viewing multiple spectra records simultaneously
• Raman Spectrum Management: add control over X-axis direction, store spectra with various laser excitations in the same record, store spectra with various wavenumber ranges in the same record
• Perform chemical similarity searches using industry standard algorithms
• User can size an entire spectrum in reference to a peak
• Added a quick text look up feature
• Perform simultaneous searches using multiple spectra of the same technique
• Attach external files to a record (MSDS, PDFs, MS documents, etc.)
• Multiple user requested features implemented to improve performance and workflow

• Fixed several minor issues

• Fixed several minor issues

• Fixed several minor issues

• Corrected search issue for structures with attachment modifier (asterisk)
• Fixed a component spectrum display bug for IDX databases in mixture analysis
• Corrected a Bruker multi-spectral file import issue in several applications, which caused a crash in mixture analysis
• Corrected a peak intensity issue in RefineIt
• Corrected problem with spectra containing negative transmittance values
• Corrected issue with new database collection codes in the KnowItAll status dialog
• Fixed database/hit list structure reporting bug
• In DrawIt and SearchIt, fixed issue for structures containing chromium tricarbonyl

• Data toolbox now open by default when KnowItAll starts
• Search “any field” option added to SearchIt so user can search any text field in databases
• Three resolution choices for spectral search added to the advanced search menu
• Correlation (a mean-centered Euclidean Distance method) is now default spectral search and mixture analysis algorithm
• Second Derivative Euclidean Distance algorithm added to spectrum search and mixture analysis
• Multi-technique search results are plotted in the MineIt application
• Detailed search and mixture analysis parameters are now reportable objects
• Mixture analysis allows user to include/exclude components
• Show peaks for active or all spectra
• Different spectral x-axis zoom zones added
• Spectrum overview pane added
• Calculate the “average” spectrum and derivative spectra
• Create macro programs for all spectral techniques
• Improved reflectance spectrum handling
• In DrawIt, a flip smaller fragment control added as a menu item, context menu item, and hot key

• Databases: Five HORIBA Raman databases are added into the HaveItAll Raman data collection.
• Software: IUPAC application group is removed from HORIBA Edition.

• Missing database access status in KnowItAll
• Transferring Analyzed MVP graph to report template
• Raman mixture analysis crash
• Nicolet Raman .spa spectrum import

• Introduced the HORIBA Edition

• Fixed a tagged hit list export to Pirouette bug
• Resolved an MVP symbol copy/print problem
• Fixed Ampersand character display in KnowItAll application group name
• Fixed the crash when one deletes a record in an SDB database
• Resolved the differences in .spc file import into SearchIt, MineIt and RefineIt
• Fixed the result display bug for combined IR spectrum and peak search against an ATR database
• Fixed the fail of importing a JDF file
• Fixed various issues for NMR peak assignment
• Fixed a Japanese character wrapping problem

• Fixed issue with ATR spectra peak searches
• Fixed bug that did not allow MS peak peaking in searches
• Fixed bug that did not allow user to open certain MS files
• Fixed issue for users unable to open version 7.5 user databases

• Fixed Chinese string corruption in dropdown list boxes
• Fixed the crash when importing XNMR spectrum from an sdf file
• Fixed a bug in PredictIt XNMR

• Fixed the component scaling bug using IDX (High) databases in Mixture Analysis
• Improved JCAMP file importing of spectrum properties
• Simplified selection of KnowItAll files
• Improved NMR prediction application stability

• Multi-technique search
• Mixture Analysis residual scaling
• ODHM for transmittance spectra
• MS x-axis scaling in an user database
• “All hits” in search parameter
• Horiba .nsg filter bug fixed

• New format (*.sdbx) supports unrestricted spectral range and resolution for user databases
• HaveItAll IR, NIR, and Raman reference spectra now offered at higher resolution (*.sdbx format)
• Independent management of properties for multiple analytical techniques in user databases
• User database creation simplified: users can add chemical structures and import property data from a spectral file more easily
• DrawIt includes three unique new drawing tools for hydrogen bond, substitution, and delocalized system to comply with the most recent IUPAC recommendations for chemical structure representation
• Horiba NGS file format now supported
• KnowItAll now available in Chinese
• Retired BuyIt, ADME/Tox Predictors, ProfileIt, TrendAnalysis, OptimizeIt applications and ADME/Tox and MedChem Editions of KnowItAll

• Overlap Density Heatmap bug fixed
• Copy and paste spectrum to MS Office applications function fixed

• AnalyzeIt IR, Raman, or Polymer IR Knowledgebase Building
• Improved search result viewing
• KnowItAll now reads unicode characters

• AnalyzeIt IR now links to Sadtler Handbook
• All applications file preview available
• ReportIt templates updated
• MineIt displays full name of database in which spectrum is found
• Windows 7 compatible

• Include the Shimadzu .smf filter
• AnalyzeIt IR absorbance view vs. % transmittance

• Tested/released newer IPAK, which allows PCA analysis to run faster

• Fixed crash when browsing IDX databases with Hampden structures in it
• Fixed crash when searching IDX databases in Mixture Analysis with “Spectrum is ATR” selected
• Fixed bug where a IDX database spectrum is displayed as a straight line in a Mixture Analysis hit list
• Corrected bug where a Mixture Analysis of Raman IDX databases fail to work
• Fixed crash when opening a database created by importing certain JCAMP files
• Fixed a crash in MS tool in ReportIt
• Fixed issue in NMR search result scale
• Fixed an NMR assignment bug
• Fixed bug in ReportIt where a hit list object can not be copied and pasted into Microsoft Office applications properly

• Enabled SpecFinder database searching
• Mixture Analysis now provides component ratio information, displays component structure and spectrum scaled to “best fit” by default
• When user has database building option, you will see “MineIt/Create Database” under the MineIt application. “MineIt” appears under the application if database building is not included in the user's current license
• New file filters supported: JASCO UV, PG Instrument UV, Multi-spectra file

• Fixed several issues
• SearchIt speed improved
• ATR/IR zoom region stays the same going from one record to the next in a hitlist
• UV peak search improved

• Improved Mixture Analysis
• Hybrid search taking advantage of client and server computing power

• Fixed several issues

• Added spectral mixture analysis feature to assist researchers in the analysis of the components of mixture spectra
• Improved ATR spectra handling
  • KnowItAll users can now identify the query spectrum as an ATR/FTIR spectrum; the software will then perform an ATR correction so the spectrum can be compared to transmission reference spectra
  • Alternatively, when the query spectrum is an FTIR spectrum, the software will automatically do a reverse ATR correction to permit the query to be compared against ATR reference databases. When the query is an FTIR, the software will automatically do a reverse ATR correction
• Improved KnowItAll Metabolomics Edition
  • Automatic Filtering of NMR Spectra (AFNS) – new technology to help researchers identify significant features in complex spectra; it features a rolling binning algorithm, multiple bin widths, and t-statistic-based filtering
  • Added pareto pre-processing
• Added new data import file converter for Renishaw
• Added Area Under the Curve (AUC) calculation for IR analysis
• Improved database property management
• Improved mass spectrum display
• Created two new editions of the KnowItAll software: KnowItAll UV-Vis Edition and KnowItAll Spectroscopy Edition
• Added database building and searching tools to the KnowItAll ChemWindow Edition
• Now include database building in the KnowItAll Analytical Edition
• New licensing option: programmable security devices now available for users who upgrade existing software

• Fixed several issues

• Created AnalyzeIt Polymer IR to aid in the interpretation of the bands in an infrared spectrum specifically for polymeric compounds (7.9.5)
• KnowItAll is now fullly tested and compatible with Windows Vista (7.9.5)
• Changes to Editions
  • Created an IR/NIR Edition (in addition to existing IR Edition)
  • Added Overlap Density Heatmap as an accessible option for the IR/NIR Edition
• New ReportIt templates
• Improved NMR-based metabolomics tool
  • Binned data export to Pirouette and import Pirouette loadings back to KnowItAll
  • Local spectral alignment
  • Peak search improvement
  • Peak distance measurement, selection of baseline points, autophasing improvements
  • Improved Database Projection for binned data
• Added new data import filters
  • NIR GuidedWave Format
  • Generic X, Y spectral filter
  • File path storage
  • Spreadsheet data
• Added new MineIt quick peak assignment
• Licensing
  • Added ability to show hardware security device (dongle) ID number in KnowItAll status page
  • Changed KnowItAll registration dialog—only internet or hardware security device (dongle) licensing

• Fixed bugs reported from Japanese operating system (7.9.5)
• Fixed problems of licensing through firewall
• Clarified message in dialog box for Maintenance License Expiration

• Enhanced KnowItAll Enterprise Server
• Improved NMR-based metabolomics tool
  • Added Database Projection Analysis
  • Added the ability to configure and execute Infometrix models
• MineIt
  • Added new JEOL NMR file import filter
  • Added ability to seamlessly import/export data sets between Pirouette and KnowItAll
• Introduced KnowItAll U Edition/li>
• Removed Equbits engine and CompuDrug predictors

• Fixed problems in MineIt with polymers that use the bracket multiplier tool
• Made changes so that the MasterProp.bin and UserProp.bin folders are not removed during an uninstallation
• Fixed a problem when KnowItAll the Academic Edition is selected
• Fixed a problem where the incorrect splash screens displayed for the MedChem, Metabolomics, and KnowItAll U Editions
• Fixed an issue where NL.sdx was on Disk 2 NMR 1 but should have been on Disk 3 NMR 2

• Added Maximum Common Substructure (MCS) feature for analysis of databases and hit lists
• Enhanced NMR-based metabolomics tool, Metabolomics Edition including
  • Binning and bucketing of spectra (fixed width and IntelliBucket)
  • Global peak alignment
  • De-normalization of spectra or chromatograms in databases
  • Batch spectra processing
  • Batch database record editing
  • Enhanced ProcessIt NMR, including a powerful macro feature
• Licensing
  • Added support for parallel hardware security devices (dongle)
  • Added ability of dongle to work with French and German operating systems

• Fixed a bug when using Overlap Density Heatmaps with % Transmittance
• Fixed a problem with spectral display in user databases created with KnowItAll 6.0
• Fixed a bug with SDF export on Japanese operating systems
• Fixed a problem where *.mvp files created with KnowItAll 7.500 could not be opened in KnowItAll 7.501
• Fixed a security issue with hit lists
• Fixed baseline correction bug
• Fixed a problem with the Overlap Density Heatmap slider control
• Fixed pop-up menu display in class separation table in AnalyzeIt MVP
• Fixed a bug triggered using profiles with user databases
• Fixed a bug when moving bucketing grids in AnalyzeIt MVP
• Fixed a bug triggered when using flatline in a macro from MineIt
• Fixed a bug using newly created NMR macros in MineIt
• Fixed peak picking for NMR peak table data
• Fixed a problem with Fourier transform of Bruker Topspin version 1.3 FIDs
• Fixed problems when transferring 3D plots to other applications
• Implemented a fix for a problem in CompuDrug PredictIt Metabolism relating to handling tertiary N-oxides

• Introduced patented Overlap Density Heatmap technology to the Analytical Edition
• Introduced AnalyzeIt MVP for multivariate analysis
  • Implemented Principal Component Analysis (PCA) features
• Added MolSAR tools for building neural networked-based property models
• Introduced Metabolomics Edition
  • Binning and bucketing of spectra
  • Global peak alignment
  • De-normalization of spectra or chromatograms in databases
• Introduced hardware security device (dongle) licensing

• Provided a fix to a bug of AnalyzeIt MVP in an early release of version 7.0
• Provided a security fix to HitListDB.dll, MineIt.dll, and TableView.dll

• Split KnowItAll Academic Edition download from KnowItAll commercial release download
• Added outlier detection code to exclude potential
• Added the display of peak tolerances and required flag to the search parameters table
• Fixed incorrect assignments from NMR shift calculations
• Introduced MedChem Edition
  • Created OptimizeIt application
  • Created “generic” structure representation

• Fixed a bug in the AnalyzeIt IR and AnalyzeIt Raman applications
• Fixed a security issue
• Fixed bug preventing IDX spectral database properties from displaying
• Fixed a bug when using multiple structure and property criteria in a multi-technique search
• Fixed an issue with NMR properties
• Improved an instrument vendor file import filter that was not able to import unevenly spaced Raman data created with a particular version of the instrument vendor software
• Fixed an issue in which a dative bond was not handled correctly in MOL file export
• Fixed a memory leak
• Fixed an issue with the SetColors function for changing scatter plot symbols in CompareIt and ValidateIt
• Fixed a bug in which the R-group count was not updated when changing the scaffold structure
• Fixed a bug that occurred when calculating a property as an array (such as log D) in which the correct flag was not reset
• Optimized performance of property calculations with Equbits models
• Fixed problems with peak tolerance
• Fixed calculation of the sensitivity and specificity for Boolean consensus models

• Introduced multi-technique searching capability: a system that utilizes multi-dimensional analysis of hit lists from spectral similarity searches performed simultaneously in reference databases for multiple complementary analytical techniques
• Introduced KnowItAll Enterprise Server
• Merged software download site
• Fixed bugs in AnalyzeIt IR and AnalyzeIt Raman applications

• Fixed a bug in the AnalyzeIt IR and AnalyzeIt Raman applications
• Updated the following
  • HitListDb.dll (spectra in locked hit lists do not display in the MineIt spectrum pane)
  • SearchIt.dll (KnowItAll experienced problems if a user attempted to open a structure file in SearchIt without selecting databases first)
  • KnowItAll.exe (the license wizard menu item is visible in some applications when running Japanese Windows and licensing via the web)
  • MineIt.dll (a problem with the Japanese translation of the “Display Profiles” static text on the profiles toolbar in MineIt)
  • MolFilter2.dll (SDF import error)
• Corrected a problem where Equbits' security disabled the Equbits engine
• Corrected a problem where the “Unlock Hit List” menu item was disabled for searches using local databases
• Fixed issue with water solubility
• Corrected Japanese resource problems
• Addressed exception handling during SDF import of structures not conforming to proper *.SDF file conventions

• Added CompareIt application to visualize and compare data within a single database or between multiple databases
• Upgraded ChemSilico ADME/Tox prediction engine
• Introduced Equbits Interpreter
• Introduced Strand Genomics predictors

• Fixed a problem experienced by KnowItAll during *.SDF export of very large databases
• Fixed an issue in which KnowItAll experienced problems when searching extremely large databases
• Fixed many issues in the Japanese versions of the software

• Added the SymsApp application, a professional symmetry analysis and 3-D molecular rendering program, designed for desktop visualization and publishing
• Added new MS fragmentation tool
• Introduced Syracuse Research and ChemSilico models in the ADME/Tox Edition
• Introduced Consensus Modeling for ADME/Tox
• Created the first downloadable free KnowItAll Academic Edition
• Added support for Bruker Aspect FID processing

• Fixed an issue involving the Other Techniques link in user databases
• Fixed an issue involving the lasso tool
• Fixed several Windows NT specific bugs
• Fixed a bug in DBDoctor that caused spectra in IDX user databases to import improperly
• Fixed problems with DigiLab and JEOL file import filters
• Added missing translations to ProcessIt NMR Add/Subtract Spectra dialog
• Fixed a problem where starting KnowItAll from the command line with a spectrum file name and plug-in GUID did not send the spectrum to the specified plug-in
• Fixed a problem where starting KnowItAll from JASCO software would not work
• Fixed a problem with Disk 3 (NMR 2) only
• Addressed issues with AssignIt NMR
• Fixed Japanese resources
• Updated NUTS filter to support type 2 files
• Fixed an un-installation issue
• Fixed auto-normalization issue

• Added new capabilities to KnowItAll, including:
  • Ability to draw, store, and search complex mixtures of stereoisomers, including enantiomers and diastereomers
  • 3D structure viewing capability
  • Software option to search XNMR databases
  • Software option to build XNMR databases with assignments
  • Software and database license activation via the web
  • Network installation option
  • ProcessIt NMR
  • ProcessIt MS
  • PERCH (Model It NMR)
  • AssignIt NMR
  • AnalyzeIt IR Raman
  • KnowItAll Software Developers' Kit (SDK)
  • Internet Licensing

• Added new KnowItAll Editions
  • Cheminformatics
  • ADME/Tox
  • Pallas
  • Forensic
  • IR
  • JASCO
• Added Rule of Five and batch property

• Fixed a problem with the dialog boxes for installation of databases from CD
• Fixed bugs caused by communication with PallasLib.lib

• Introduced major analytical data processing tools with the launch of the KnowItAll Analytical System
  • DrawIt
  • ReportIt
  • MineIt
  • SearchIt
  • AnalyzeIt IR
  • AnalyzeIt Raman
  • AssignIt NMR
  • RefineIt IR
  • RefineIt Raman
  • PredictIt NMR
  • IUPAC NameIt
  • IUPAC DrawIt
• Created editions of the KnowItAll Informatics System, including:
  • Analytical
  • Forensic
  • ChemWindow
  • Student
• Introduced security control
• Localized into Japanese

• Fixed a bug encountered when reading large sdfiles