What's New in ACD/ChemAnalytical Workbook

Version 2017.1

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 MSE, 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 MSE/All Ions Fragmentation acquisition
Biotools now available for creating sequences using one or three letter codes
Click to expand

Biotools now available for creating sequences using one or three letter codes

Enhanced capabilities for handling biomolecules

  • 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

Technique-Specific Processing & Analysis


Search a 2D-HSQC spectrum of a mixture of pesticides in a database of 1D (1H and 13C) spectra of reference compounds
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Search a 2D-HSQC spectrum of a mixture of pesticides in a database of 1D (1H and 13C) spectra of reference compounds
  • Expansion of Mixture Analysis Tools—Use 2D spectra to identify, compare and characterize mixtures and mixture components more efficiently
    • Identify mixture components more easily by searching your 1D database
  • Calculate Pure Shift 1H NMR spectra to help assignments in overlapping, complex spectra Click to expand
  • Filter between strong, medium, and weak NOESY correlations
  • Improved Non Uniform Sampling (NUS) processing with optimization of NUS reconstruction algorithm
  • Calculate T1 and T1ρ (rho) for solid state NMR saturation recovery experiments
  • Interpret inverted 1,n ADEQUATE experiments
  • Detect solvent signals in HMBC in the presence of satellite peaks
    • New algorithm that uses 2D peaks to select right 1D signal for solvent
  • Retain user/existing assignments during autoassignment and verification
  • Option to have wider automatic multiplet range for quantitation
  • Hide NOE correlation within a CH2 group


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


  • Disable/enable the assignment quality for a spectrum in standard report and templates
  • Add the Nucleus, Solvent, Frequency and number of nuclei as default to Header Information for NMR Click to expand
  • Added the ability to reorder columns in the Table Options dialog box


  • Improved NMR spectral search options—support for 'Approximate Mode' and 'Search Empty Regions'
  • Search for spectra with no peaks in a specified region
  • Intelligent replication of search results for NMR COSY and TOCSY spectra
  • Improved search for stereo-structures
  • 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 correctly
  • The 'SDfile Field with Record ID' field is available in the Export/Import dialog box
  • The term 'project' is replaced with 'record set' for remote Spectrus DB databases
  • Sort values, specific to the root-level structure, in Table view mode

Ease of Use

  • 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
  • NMR record sets are labelled by 2D technique in the Record Tree subwindow
  • Specify table row height in tables (through the 'Setup Table' dialog box)
  • Improved support for high resolution program icons on 4K monitors

Server side

  • Capability to implement more than one LDAP server
  • Addition of the 'Roles' panel to the Console

Click to expandVersion 2015 to Version 2016.1

Click to expandView What's New in the previous version