What's New in ACD/MS Workbook Suite

New Release: Version 2016.1

What's New in ACD/MS Workbook Suite. New Release: Version 2016.1
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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
  • Import all relevant information for HPLC instrument and method setup (Sample Name, Operator ID, Injection Volume, and Instrument Name)
  • Import Injection Volume and Sample ID to Chromatogram Parameters
  • 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 ACD/MS Workbook Suite. 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

Databasing

Visualization

  • Improved visualization of series
    • Choose to view peak areas for either selected, or all chromatograms in a series
  • View error bars on graph plots Click to expand
  • The selected spectrum table remains selected when navigating between spectra and/or records.
  • Display all spectra and chromatograms from a record in overlay mode Click to expand
  • Display spectra and chromatogram chemical structures in Tile mode using custom or default screen forms.
  • Pictures from tables and documents in linked records can be displayed using Object Linking and Embedding (OLE) control.

Ease of Use

  • Export chemical structures to Percepta Click to expand
  • Notes from the record root level can remain displayed while selecting different structures Click to expand
  • Options to Expand record tree by levels, and show spectra names in record tree control context menu

Reporting

  • Create templated reports for either the selected record component, or the whole database record
  • New template objects and options for reporting data of record root, Spectrus project (NMR and LC/MS/Metabolites), sample and parent components of a record

Screen Form Editor

  • Scrollbars added for large form-editing windows
  • Define controls for record root, Spectrus project, and sample components in popup form controls Click to expand
  • Manage record tree nodes by embedding scripts into screen forms Click to expand
  • Utilize *MOLECULE control within popup forms, with a variety of context-based options Click to expand

New Features for Other Techniques

ACD/MS Workbook Suite includes multi-technique processing and analysis capabilities; the latest version also includes new features for other techniques such as NMR. Click to expand


Click to expandSoftware Update: Version 2015, Pack 2

Click to expandView What's New in the previous version