What's New in MS Structure ID

(add-on for ACD/MS Workbook Suite)

New Release: Version 2016.1

Additional Search Capabilities

  • Search internal databases in both *.cfd and *.nd9 formats.

The MS Structure ID add-on also gains all the new features of the latest ACD/MS Workbook Suite release:

What's New in MS Structure ID. New Release: Version 2016.1
Click to expand


Instrument-dependent profiles available for LC/UV/MS data import

Data Import/Export

  • Instrument-dependent profiles available for LC/UV/MS data import
  • 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
  • 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

General Improvements

    What's New in MS Structure ID. New Release: Version 2016.1
    Click to expand


    Retention times of peaks from all traces corresponding to the current component can be displayed in the Table of Components
  • 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
  • Merge single chromatograms into an existing LC/UV/MS project using drag-and-drop functionality
  • Peak areas are displayed and editable in extracted ion chromatogram (XIC)
  • Edit Markush structures within the Structure Window. Click to expand

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

Click to expandSoftware Update: Version 2015, Pack 2

Click to expandView What's New in the previous version