What's New in Version 11.0

Highlights of our version 11 Desktop software release:

• PhysChem products: new computational model for logP prediction, and an enhanced model for pK_a
• NMR products: increased chemical shift prediction accuracy, along with enhancements in the structure verification workflow, increase confidence and speed of structure identification
• MS products: negative ion fragmentation prediction, and a new filter for radiolabeled impurities in ACD/IntelliXtract
• Analytical Management (ACD/SpecManager) products: deeper integration of structures and analytical data
• Interface changes in ACD/ChemSketch aim to comply with the commonly accepted system of software shortcuts and conventions, and improve the overall workflow

Chemical Drawing

ACD/ChemSketch

• Interface changes to simplify workflow, including the standard Microsoft Windows shortcuts
• Improvements in graphical structure representation, including the antialiasing option for chemical structure drawing
• New InChIKey identifier is now supported

Chemical Databasing

ACD/ChemFolder

• Interface improvements simplify software use and improve workflow
• Improved search options help control the quality of database entries, remove incorrect or duplicate structures, and simplify search within text
• Import/export tab delimited text files, and export tables to Excel
• New Name to Structure add-on helps users with ACD/ChemFolder and ACD/Name build structure enabled databases from text-based records

Chemical Nomenclature

ACD/Name & ACD/Name Batch

• New InChIKey identifier is now supported
• Support of new IUPAC naming: Alkanyl vs. Alkyl names
• Support of the new CAS rules for ACD/Labs Index names
• Expanded support of coordination structures
• Algorithm enhancements and added trivial names

PhysChem

ACD/LogP DB

• A new model for prediction of logP based on >13,000 new pharmaceutical lead compounds and ~12,000 compounds from ACD/Labs' internal training set
• Customizable PhysChem interface that offers a snapshot of the molecular property profile of individual compounds

ACD/pK_a DB

• Enhancement of the pK_a model with an additional 2000 pharmaceutical lead compounds
• Reference database of experimental pK_a data in non-aqueous solvents
• Customizable PhysChem interface that offers a snapshot of the molecular property profile of individual compounds

ACD/LogD Suite

• A new model for prediction of logP that directly contributes to enhancements to the logD prediction model
• Enhancements to the pK_a prediction model which describes the pH dependence of the logD model
• Customizable PhysChem interface that offers a snapshot of the molecular property profile of individual compounds

ACD/Solubility DB

• A new model for prediction of logP impacting the solubility model, particularly for calculation of intrinsic solubility
• Enhancements to the pK_a prediction model which describes the pH dependence of the solubility model
• Customizable PhysChem interface that offers a snapshot of the molecular property profile of individual compounds

ACD/PhysChem Batch

• A new model for the prediction of logP, also impacting the logD and solubility models
• Enhancements to the pK_a prediction model, also impacting the pH dependence profiles of solubility and logD
• Automatic generation of molecular forms at defined pH values and specific ionic forms

ACD/Structure Design Suite

• Expansion of structure generation functionality with multiple points of substitution, or replacement of an internal fragment
• Improved representation of generated structures through consistent molecule orientation and custom coloration
• Ability to expedite optimization and pre-define restrictions through an altered workflow
• Inclusion of all developments to PhysChem desktop predictor products (see ACD/LogD Suite and ACD/Solubility DB)

Chromatography

ACD/ChromManager & ACD/ChromProcessor

• Improvements to LC/UV (PDA, DAD) data processing
• Enhancements to file import from Waters and Agilent chromatographic data systems
• New ability to attach multiple related chromatograms to a single database record

ACD/LC Simulator

• Improvements to LC/UV (PDA, DAD) peak matching
• New tool for overlay of UV spectra for comparison of chromatographic components

ACD/Method Development Suite

• Enhanced workflow tool for component viewing and manual peak matching
• Enhancements to UV-MAP for better quality
• Improvements for ease-of-use

Spectroscopy and Analytical Techniques

NMR

ACD/1D NMR Assistant

Designed specifically for the chemist, it features a streamlined user interface, fast and accurate multiplet analysis, and a structure verification algorithm to bring NMR expertise to the chemist's desktop.

ACD/1D NMR Manager & ACD/1D NMR Processor

• Improved automated multiplet analysis
• Assignment quality preview (requires ACD/HNMR Predictor)
  • Uses NMR prediction to provide users with a real-time evaluation of assignment suitability
• New verification diagnostics (requires ACD/HNMR Predictor)
  • Structure inconsistencies are now provided by the software when a structure verification does not pass
• View the calculation protocol (requires ACD/HNMR and/or CNMR Predictor)
• View DB search results in the Processor window
• Color highlight search matches in database

ACD/2D NMR Manager & ACD/2D NMR Processor

• Search homonuclear and heteronuclear correlations
  • Generate peak lists via peak picking and search ¹H, ¹³C, ¹⁵N, etc., chemical shifts in the database simultaneously
• New workflow for adding 1D curves
• View the calculation protocol (requires ACD/2D NMR Predictor)
  • Users can now view the NMR calculation protocol when a prediction or verification is run in the processing interface
  • This is a nice consulting tool that allows the users to evaluate how many (and what types) of chemical structures were used to generate the predicted chemical shift

ACD/Structure Elucidator

• Manually include known fragments to Molecular Connectivity Diagram (MCD)
• Improved referencing of 2D NMR spectra
• Automatic solvent detection
• Improved gridline management
• New screen layouts
• Improved structure generation algorithm

ACD/2D NMR Predictor

• View the calculation protocol
  • Users can now view the NMR calculation protocol when a prediction or verification is run in the processing interface
• Solvent-specific prediction
  • Calculate 2D NMR spectra in different solvents (choose from a list)
• Internal database expansion
  • CNMR predictions are based on 191,900 chemical structures
  • HNMR predictions are based on 202,000 chemical structures

ACD/CNMR Predictor

• Predictions are now based on 2,430,218 ¹³C chemical shifts (191,900 chemical structures)
• New algorithm improvements using a combined approach of:
  • HOSE code
  • Neural network
  • Increments
• Improved prediction for stereochemistry
• Prediction of heteronuclear couplings

ACD/CNMR DB

• Database contents have increased to 191,900 chemical structures with 2,430,218 ¹³C chemical shifts
• Search homonuclear correlations (when combined with HNMR DB, heteronuclear correlations can be searched as well)
• Color highlight search matches in database

ACD/HNMR Predictor

• Predictions are now based on 1,666,199 ¹H chemical shifts (202,200 chemical structures)
• New algorithm improvements using a combined approach of:
  • HOSE code
  • Neural network
  • Increments
• Improved prediction for stereochemistry

ACD/HNMR DB

• Database contents have increased to 202,200 chemical structures with 1,666,199 ¹H chemical shifts
• Search homonuclear correlations (when combined with CNMR DB, heteronuclear correlations can be searched as well)
• Color highlight search matches in database

ACD/NNMR & ACD/NNMR DB

• Predictions are now based on 9097 chemical structures with 21,435 ¹⁵N chemical shifts
• Color highlight search matches in database

ACD/FNMR & ACD/FNMR DB

• Predictions are now based on 16,700 chemical structures with 35,014 ¹⁹F chemical shifts
• Color highlight search matches in database

ACD/PNMR & ACD/PNMR DB

• Predictions are now based on 28,670 chemical structures with 33,695 ³¹P chemical shifts
• Color highlight search matches in database

ACD/1D NMR Expert

• Improved automated multiplet analysis
• Assignment quality preview (requires ACD/HNMR Predictor)
  • Uses NMR prediction to provide users with a real-time evaluation of assignment suitability
• New Verification Diagnostics (requires ACD/HNMR Predictor)
  • Inconsistencies are now provided by the software when a structure verification does not pass
• View the calculation protocol (requires ACD/HNMR and/or CNMR Predictor)
• View DB search results in the Processor window
• Color highlight search matches in database

ACD/2D NMR Expert

• Improved Automated Multiplet Analysis
• New Workflow for Adding 1D Curves
• View the Calculation Protocol (requires ACD/2D NMR Predictor)
  • Users can now view the NMR calculation protocol when a prediction or verification is run in the processing interface
  • This is a nice consulting tool that allows the users to evaluate how many (and what types) of chemical structures were used to generate the predicted chemical shift.

Aldrich NMR Library for ACD/Labs

• Database has more than doubled in size and now includes 35,164 chemical structures

Mass Spectrometry

ACD/MS Fragmenter

• Negative ion fragments may now be predicted
• New fragmentation rule for H^· loss (radical cation formation) for positive ions

ACD/MS Manager & ACD/MS Processor

• Negative ion reactions have been added to the AutoAssignment function
• Enhanced usability when working with LC/MS data, and the Table of Mass Chromatograms
• New file formats, including Shimadzu and Varian

ACD/IntelliXtract

• New Special Isotope Cluster Filter for the Table of Mass Chromatograms to help quickly extract components with specific isotope patterns, such as radiolabels
• Intmass.ini parameters may now be set via the software interface
• Enhanced usability when working with LC/MS data, and the Table of Mass Chromatograms
• New ability to extract, save, and database pure component mass spectra

UV-IR

ACD/UV-IR Manager & ACD/UV-IR Processor

• Selectively show/hide analytical traces in series
• Copy shown-data from series to their own window
• Apply custom coloration schemes to series more easily
• Interactively apply offset through the series display
• Zap a spectral region to zero, or connect with end-to-end line

Curve

ACD/Curve Manager & ACD/Curve Processor

• Selectively show/hide analytical traces in series and, if desired, copy selected data to their own window
• Apply custom coloration schemes to series more easily
• Manually zoom on curve feature of interest
• Interactively apply offset through the series display
• Easily review x-ray powder diffraction search results in Processor window for increased reviewing and comparison power

Analytical Data and Knowledge Management

ACD/SpecManager

• Compare and process a query spectrum against its spectral hit list more easily than ever
• Enjoy increased database flexibility with new freedom to attach chemical structure sets per analytical plots as opposed to per database record
• Find query text more easily through color highlight in User Data and User Notes text
• Automate your processes more efficiently with our enhanced macro applications and commands
• Push data from the database Table view directly to Excel

Click here to review key highlights of capabilities for our Server and Enterprise product lines.

For detailed information, please contact your account manager or distributor, or e-mail sales@acdlabs.com.