What's New in ACD/Chrom Workbook

Version 2017.1

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

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

Data Analysis

NMR

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

MS/Chrom

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

Reporting

  • Improved and widely expanded capabilities for reporting templates
    • Improved Table template objects
      • Use custom settings for Table templates
      • Wrap text in tables
      • Separate large tables into a series of smaller tables

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

Ease of Use

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

Click to expandVersion 2015 to Version 2016.1

Click to expandView What's New in the previous version