What's New in ACD/ChemAnalytical Workbook

New Release: Version 2016.1

Mixture Analysis Tools for NMR Data

  • Advanced mixture analysis search tools for 1D NMR spectra Click to expand
  • Improvements in mixture analysis workflows for 1D NMR spectra Click to expand

Data Analysis

NMR features

  • 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
    • Users can monitor relative concentrations of several isomers or rotamers while keeping total signal normalized to the required number of protons
  • "Autoscale Zoomed Region" for spectral similarity searches, which prevents oversized peaks outside the search region from obscuring the search results
  • Improvements to DOSY analysis: Click to expand
  • Updated solvent, water and impurity detection Click to expand
  • Clearer visualization of calculated chemical shifts calculated by HOSE-code or Neural Net methods
  • Option to detect solvent signals in multiplet detection options
  • Improved calculation algorithms for the automated threshold detection of phase-sensitive 2D spectra
  • Separation of overlapped multiplets in 1H 1D NMR spectrum when all components are clearly separated in HSQC
  • The 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
  • The Verify macro command (applicable to 1H or 13C data)  has been replaced by Verify1DNMR (1H, 13C, 19F, 31P and 15N) for 1D spectra, which ensures that results are identical between scripting and the graphical user interface (GUI)
  • Reverse the order of spectra in a series
  • Display multiplets in the Table of Spectral Data using the chemical shift range instead of just standard multiplet format
  • Ignore dark regions in database/query spectra for Sum and difference curves

LC-MS features

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


"All tRs" column in the Table of Components, showing the retention times of peaks from all traces corresponding to the current component
  • Subtract Baseline option, with a dedicated button, which is displayed in Peak Picking mode
  • A consistent peak detection/integration algorithm for flat chromatograms and hyphenated (i.e., LC/MS, GC/MS, LC/DAD) data
  • "All tRs" column in the Table of Components, showing the retention times of peaks from all traces corresponding to the current component
  • Peak Picking macro with additional parameters Click to expand
  • Peak areas are displayed and editable in extracted ion chromatogram (XIC) Click to expand
  • Edit Markush structures within the Structure Window Click to expand
  • 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

Data Import/Export

    What's New in ACD/Spectrus Processor. New Release: Version 2016.1
    Click to expand


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

Reporting

  • Interactive zoom for insets in 2D spectra reports (previously only for 1D data)
  • Additional control options for tuning the 1D-curve appearance in visualization and reporting of 2D NMR spectra Click to expand
  • Export and report only the assigned shifts in Spectral Data Table, if desired
  • Load Multiplet Report Journal Templates from a user defined folder
  • Control the level of detail in the multiplet report, showing the detailed coupling pattern either for all multiplets, or only those with explicitly defined coupling patterns
  • 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

Click to expandSoftware Update: Version 2015, Pack 2

Click to expandView What's New in the previous version