What's New in ACD/Chrom Workbook

New Release: Version 2016.1

What's New in ACD/Chrom Workbook. New Release: Version 2016.1
Click to expand


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

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
  • 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
  • NMR
    • Integral ranges can now be read from vendor files (Bruker TopSpin and Agilent/Varian only)
    • Support for data formats from Magritek, Nanalysis, and Oxford Instruments
    • Support for ThermoFisher picoSpin 1D format—import single spectra and collecting in series, taking date stamp into account
    • Forward Linear Prediction for raw TOPSPIN 2D data is automatically applied—This doubles the number of data points to make these files appear more as they would when processed in TopSpin
    • Data initialization and settings for phase-sensitive HMBC are handled and remembered properly, with F2=Magnitude, F1=Phase
    • Export assigned NMR spectral data to an SDfile, including structure and assigned chemical shifts in multiple formats

Data Analysis

  • Assign a reference peak
  • Improvements to peak picking and baseline correction
    • Preserve base line when adjusting peak area
  • Improvements to LC Method Transfer Assistant
    • Choose between psi and bar pressure units
    • Improvements to Compare Columns
      • 'User Defined' filter, enables filtering of columns for comparison by a desired range of parameters (6 Tanaka parameters, particle size, and pore size)
      • Overlay column parameters, for two columns, in one radar plot
      • Improvements to reporting

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
  • Clearer visualization of calculated chemical shifts calculated by HOSE-code or Neural Net 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

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. 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

Databasing

  • 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

  • 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

Visualization

  • View error bars on graph plots Click to expand

Search

  • Search data in tables (table of peaks, multiplets, annotations, etc.)

Import/Export Click to expand


Click to expandSoftware Update: Version 2015, Pack 2

Click to expandView What's New in the previous version