What's New in ACD/LC Simulator

New Release: Version 2016.1

Data Import/Export

  • Support of Thermo Scientific's Chromeleon 7 software via 'connect-to' functionality
  • Improved and simplified export of data from Dionex Chromeleon (Thermo Fisher Scientific) into ACD/Labs environment with the ACD/Labs Chromleon add-on
  • Improvements to Empower Add-on—all channels/results corresponding to the same injection are combined into a single LC/UV/MS dataset
  • Instrument-dependent profiles available for LC/UV/MS data import Click to expand
  • Import tR Window values from *.sd files to Target Ions or Ion Presence lists
  • Improvements to import of XCalibur data (Thermo Fisher Scientific) Click to expand
  • Import metadata from Bruker LC-MS sampleinfo.xml into Spectrum Parameters
  • NMR Click to expand
What's New in ACD/LC Simulator. New Release: Version 2016.1
Click to expand


Automatic calculation of logD curves with pKa values (with license of ACD/Percepta logD Prediction module)

Data Analysis

  • Calculate pKa for multiple structures at once
  • Automatic calculation of logD curves with pKa values (with license of ACD/Percepta logD Prediction module)
    • View overlayed logD curves for structures of your choice—mouse-over structure ID curve legend to view related structure
  • Improvements to LC Method Transfer Assistant Click to expand

LC-MS features

  • A consistent peak detection/integration algorithm for flat chromatograms and hyphenated (i.e., LC/MS, GC/MS, LC/DAD) data
  • New Subtract Baseline option—with a dedicated button displayed in Peak Picking mode
  • Retention times of peaks from all traces corresponding to the current component can be displayed in the Table of Components
  • New Peak Picking macro with additional parameters
  • Edits to names within Table of Components and Table of Peaks are synchronized—an edit in one location will be automatically updated everywhere else
  • Manual Peak Detection is synchronized across all chromatograms inside a data set
  • Peak areas are displayed and editable in extracted ion chromatogram (XIC)
  • Edit Markush structures within the Structure Window Click to expand

New Features for Other Techniques

  • Improvements in mixture analysis workflows for 1D NMR spectra Click to expand
  • Reference Deconvolution—use experimental peak shape to determine proper parameters for peak-fitting
  • "Staggering" integration—Define an integral range on spectrum, then define sub-ranges within original range Click to expand
  • Updated solvent, water and impurity detection Click to expand
  • The Verify macro command (applicable to 1H or 13C data) has been replaced by Verify1DNMR (1H, 13C, 19F, 31P and 15N) for 1D spectra, which ensures that results are identical between scripting and the graphical user interface (GUI)
  • "Autoscale Zoomed Region" for spectral similarity searches, which prevents oversized peaks outside the search region from obscuring the search results
  • Independently calculate chemical shifts by Neural Net or HOSE-code methods
  • Decimal places for chemical shift and coupling constant in the table of multiplets are now remembered separately for 1H, 13C, 19F, 31P and 15N nuclei
  • Display multiplets in the Table of Spectral Data using the chemical shift range instead of just standard multiplet format

Visualization

  • Improved visualization of series
    • Choose to view peak areas for either selected, or all chromatograms in a series

Improved Reporting

  • Define custom color schemes for report templates
  • Edit the order of appearance of components in an LC-MS report
  • Create LC-MS reports using the Zoom Region around the mass value corresponding to the molecular ion in the Table of Components Click to expand
  • Option to report a component mass spectrum as a Raw Spectrum, if spectrum combining was not completed Click to expand
  • NMR Click to expand

Click to expandSoftware Update: Version 2015, Pack 2

Click to expandView What's New in the previous version