What's New in Version 12.0

ACD/Labs is excited to announce our latest software release. As with every release, there have been a multitude of enhancements in version 12. Visit us at one of our upcoming Seminars or Tradeshows, or read on to find out what's new with our extensive product offering.

Highlights of our version 12 software release:

• ACD/ChemFolder Enterprise: Bring together chemical and analytical data in the same ChemFolder Enterprise database
• ACD/ChromManager: Up to 100 times faster import of LC/UV data
• ACD/Method Development Suite: LC/MS/UV processing wizard
• ACD/NMR Processor: NMR Processor is now one product that includes both 1D and 2D capabilities
• ACD/PhysChem Suite: All desktop physicochemical predictors are merged into one product
• ACD/MS Manager and ACD/IntelliXtract: Load and save IntelliXtract parameter files locally
• ACD/NMR Workbook (formerly ACD/2D NMR Manager): Revolutionary NMRSync functionality-synchronized workup of 1D and 2D NMR datasets

Chemical Drawing

ACD/ChemSketch

• Expanded ACD/Dictionary
• New customizable interface appearance & style
• Copy all generated tautomers in one click
• Improved atom numbering positioning
• Resize and Rotate tools simplification
• Set standard InChI options (updated IUPAC recommendation)

Chemical Databasing

ACD/ChemFolder

• New formulation-ready record schema and commands
• Expanded chemical and biological reaction capabilities
• Search reactions and metabolism schema by mass difference
• Edit reaction conditions directly from the Database window
• Push reaction table information to Excel

Chemical Nomenclature

ACD/Name & ACD/Name Batch

• Set standard InChI options (updated IUPAC recommendation)
• Phasing out AZOXY naming conventions-Index Name
• Expanded conversion of non-systematic names to structures
• Name-to-Structure algorithm improvements
• Support InChI for V3000 SDfiles in ACD/Name Batch

PhysChem

ACD/PhysChem Suite

• All PhysChem desktop predictors are now merged into one product
• Enhanced pK_a display of ionized species
• Improved pK_a prediction model
• Improved User Training tools
• Updated QuickReport tool

ACD/Structure Design Suite

• Export SDfiles from ACD/Structure Designer
• Name-to-structure conversion capabilities
• Process 5000 compounds at a time
• Improved structure design wizard

Chromatography

ACD/ChromManager

• Up to 100 times faster import and processing of LC/UV data
• Updated width and asymmetry calculations
• Update of linked documents to SpecDB
• Extended select/assign capabilities for LC/UV processing to non-hyphenated detectors

ACD/Method Development Suite for LC/MS & ACD/Method Development Suite for LC/UV

• LC/MS/UV processing wizard
• Processing dashboard
• Set UV-MAP parameters with AutoTune
• 3-dimensional screening
• Asymmetric 3-dimensional screens
• Select only MS components that cross-match to UV peaks
• Custom design of optimization experiments
• Preview chromatograms for hyphenated signals
• Improved workflow for reconciling components
• Auto-calculate "Suitable Flow Rate" based on pressure limits and solvent viscosity
• Automatic determination of solvent role

ACD/LC Simulator

• Redesign of gradient and temperature optimization
• New integrated method list
• Faster calculations using multicore processing

Spectroscopy and Analytical Techniques

NMR

ACD/1D NMR Assistant

• Improved multiplet analysis workflow
• Automatic recognition of second order multiplet patterns
• Multiplet Assignment Preview in Shortcut mode

ACD/1D NMR Manager

• Improved multiplet analysis workflow
• Automatic recognition of second order multiplet patterns
• Multiplet Assignment Preview in Shortcut mode (1H spectra only)

ACD/NMR Processor
(formerly ACD/1D NMR Processor & ACD/2D NMR Processor)

• NMR Processor is now one product that includes both 1D and 2D capabilities
• Improved peak picking of 2D NMR data (1D assisted peak picking)
• Improved multiplet analysis workflow
• Automatic recognition of more second order multiplet patterns
• Multiplet Assignment Preview in Shortcut mode (1H spectra only)
• Improved speed of file import

ACD/NMR Workbook
(formerly ACD/2D NMR Manager)

• Revolutionary NMRSync functionality-synchronized workup of 1D and 2D NMR datasets
• NMR Workbook Console-organization of all NMR data files
• Improved databasing routine
• Improved peak picking (1D assisted peak picking)
• Improved multiplet analysis workflow
• Automatic recognition of second order multiplet patterns
• Multiplet assignment preview in Shortcut mode (1H spectra only)
• Improved speed of file import

ACD/2D NMR Predictor

• Internal database expansion
  • CNMR predictions are based on 200,100 chemical structures
  • HNMR predictions are based on 210,700 chemical structures

ACD/CNMR Predictor

• Predictions are now based on 2,547,046 ¹³C chemical shifts (200,100 chemical structures)
• Now includes 1D NMR processing capabilities

ACD/CNMR DB

• Database contents have increased to 200,100 chemical structures with 2,547,046 ¹³C chemical shifts
• Use the Structure Exchange tool to update or change a structure in the database, retaining existing assignments

ACD/HNMR Predictor

• Predictions are now based on 1,755,262 ¹H chemical shifts (210,700 chemical structures)
• Now includes 1D NMR processing capabilities

ACD/HNMR DB

• Database contents have increased to 210,700 chemical structures with 1,755,262 ¹H chemical shifts
• Use the Structure Exchange tool to update or change a structure in the database, retaining existing assignments

ACD/NNMR & ACD/NNMR DB

• Predictions are now based on 9287 chemical structures with 21,782 ¹⁵N chemical shifts
• Now includes 1D NMR processing capabilities
• View prediction results for new proprietary algorithms using the neural network and incremental approach
• Use the Structure Exchange tool to update or change a structure in the database, retaining existing assignments

ACD/FNMR & ACD/FNMR DB

• Predictions are now based on over 17,000 chemical structures with 35,349 ¹⁹F chemical shifts
• Now includes 1D NMR processing capabilities
• View prediction results for new proprietary algorithms using the neural network and incremental approach
• Use the Structure Exchange tool to update or change a structure in the database, retaining existing assignments

ACD/PNMR & ACD/PNMR DB

• Predictions are now based on 27,578 chemical structures with 34,020 ³¹P chemical shifts
• Now includes 1D NMR processing capabilities
• View prediction results for new proprietary algorithms using the neural network and incremental approach
• Use the Structure Exchange tool to update or change a structure in the database, retaining existing assignments

Mass Spectrometry

ACD/MS Manager, ACD/MS Processor & ACD/IntelliXtract

• New supported file formats
• More efficient ACD/Labs format for LC/MS data
• Algorithm enhancements for S/N, baseline, and peak quality
• Update the SpecManager database with linked documents from UV-Map
• Load and save IntelliXtract parameter files locally
• New peak tags for mass differences

UV-IR

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

• New fast scripting capabilities for macros
• Apply descriptive document labels and structure captions using Record Tree view
• Global searching across all textual data fields (Remote Databases only)

Curve

ACD/Curve Manager & ACD/Curve Processor

• Improved annotation of delta X and Y
• Additional import filters for XRPD
• New fast scripting capabilities for macros
• Apply descriptive document labels and structure captions using Record Tree view
• Global searching across all textual data fields (Remote Databases only)

Analytical Data and Knowledge Management

ACD/ChemFolder Enterprise

• Review record history as well as deleted-record history
• Bring together ChemFolder chemical data and SpecManager analytical data
• Customize SpecManager-ChemFolder Enterprise integration
• Create joint SpecManager-ChemFolder Enterprise data reports
• Integrate with third-party databases using scripting
• Auto-login to default remote database when program starts
• Data field level browse permissions implemented

ACD/SpecManager

• Apply descriptive document labels and structure captions using Record Tree view
• Create a toolbar button for custom Data Entry forms
• New customizable interface appearance & style

ACD/Web Librarian

• Overlay database spectra against any reference spectrum
• Relate spectrum and graphics colors to plate scheme colorations
• Support coloration schemes on graph frame
• Opens spectrum (with references) as a separate sizeable window
• Create a toolbar button for custom Data Entry or View forms
• Customizable Web Librarian login screen & some other html pages
• Improved Interface for configuration of Web Librarian and IIS settings

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