What's New in ACD/Method Selection Suite

Previous Software Versions

• Version 2019

  As of v2019 ACD/Spectrus is compiled in a 64-bit architecture allowing the software to take greater advantage of system resources.

  Data Import

  We continue to improve and support all major instrument vendor data formats. This version includes enhancements to the following:

  • Improved support for processed data from Empower™ (Waters™), Chromeleon™ and Atlas™ (Thermo Scientific™) CDSs
  • Import processed data from Chromeleon chromatography data systems (CDS) via a new add-on
  • Improved support of Shimadzu data
  • Read 'Extended Statistics' metadata for Waters MassLynx™
  • Support for JEOL Delta™ DOSY data
  • Improved support for MAGRITEK® data
  • Support for Q.OneTec data
  • Improved import/export options for JCAMP files
  • Full support for 1D NOESY and ROESY datasets and improved import defaults for 2D NOESY and ROESY spectra
  • Basic support for NOAH experiments

  Method Optimization—Solvents

  • Easily view the identities and proportions of all solvent constituents (i.e., acetonitrile, methanol, isopropyl alcohol) in mobile phase solvents S1, S2, and S3, now explicitly stated in the Table of Methods
  
  • Choose between two optimization models—"Spline", or the newly added "Approximation" model—based on whether a given separation uses 3 or 2 basic solvents, respectively
  
  • Perform two-dimensional optimization of Gradient (%B) and Solvent Ratio (i.e., optimize Gradient and Solvent Ratio simultaneously)
  
  
  

  Ease of Use

  • Import rider peaks from Thermo Scientific Chromeleon and Atlas platforms

  

  

  Technique-Specific Features

  Method Selection Suite contains spectral processing capabilities for a variety of spectroscopic techniques.

  • Processing and Analysis of LC/MS data with Method Selection Suite

    Data Analysis

    • Independent control of chromatograms in hyphenated (LC/MS) datasets
    
    • Greater flexibility in data analysis and annotation of MSn spectra through independent control of individual spectral panes (undock MSn spectra as individual panes)
    
    • MSn component spectra are created automatically when a chemical structure is manually assigned to a component
    • Automatically calculate relative retention times
    

    Data Display

    • Undock MSn spectral panes for flexible visualization and review

  • Processing and Analysis of NMR data with Method Selection Suite

    Data Analysis

    • Streamline the analysis of mixtures by applying Targeted Profiling to 1D spectra of samples with known composition and variable concentrations of components
    
    • Structure Aware Analysis now supports automatic peak picking in ¹³C spectra of compounds containing ³¹P, as well as ¹⁹F atoms
    • Easily import and use corresponding *.spectrus files as 1D projections for your 2D spectra
    • Display a larger dynamic range to accommodate newer instruments
    • 'Known Structures Search' results from PubChem databases now display IUPAC names

    Ease of Use

    • More options for controlling the offsets for data series
    • Choose to display/hide the axis label for 1D spectra
    • Directly calculate the HSQC-DEPT from the structural window
    • Accommodation of large datasets (limited only by the user's Windows OS version)

• Version 2017 (as ACD/LC & GC Simulator, now retired)

  Enhanced capabilities for handling biomolecules

  Click to Expand

  • Support for standard one-letter and three-letter peptide sequence codes
  • Manage peptide and amino acid nomenclature
  • Easily switch between single and three letter notation, and full structure of amino acids

  Data Import/Export

  • Support of FASTA and HELM file formats for biomolecules
  • We continue to improve and support all major instrument vendor data formats. This version includes enhancements to the following:
  • Shimadzu LC-IT-TOF; Waters MassLynx MS^E, Empower (and UNIFI); Samsung GC-MS data; Bruker Compass; Thermo Xcalibur; SCIEX Analyst and Triple TOF; JEOL K9; and netCDF
  • Full support of new Bruker TopSpin 4.0 and Avance Neo data format
  • Improved support for JEOL standard, JEOL NUS and benchtop (Magritek, Nanalysis) datasets
  • Ability to export spectra series data in ASCII format
  • Improved support for MS^E/All Ions Fragmentation acquisition

  Technique-Specific Processing & Analysis

  MS/Chrom

  • Select an area of a chromatogram for processing and analysis to ignore early and late eluting artifacts
  

  Deconvolution of a representative LC/MS mixture using IntelliXtract 2.0—white section has been selected for further data analysis

  Databasing

  • Sequential reaction schemes (drawn in several lines in ChemSketch) may be combined to an overall scheme in a record (redundant reaction arrows in multi-line schemes are recognized and omitted)
  • Sort values, specific to the root-level structure, in Table view mode

  Visualization

  • Retention of atom numbering when a structure is duplicated
  • Modify atom numbering in a duplicated structure
  • Display data from a user table into individual boxes in user-defined screen forms
  • Define the number of decimal places and the scientific format for numeric data in the 'Edit Column Settings' dialog box

  Reporting

  • Added the ability to reorder columns in the Table Options dialog box