What's New in ACD/NMR Workbook Suite

Version 2017.1

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
  • Assign amino acid resonances from single or three letter notation, with suggestions for your convenience
  • Added convenient NMR spectral assignments of peptides Click to expand

Data Import/Export

  • Support of FASTA and HELM file formats for biomolecules
  • 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
  • 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
    • Ability to export spectra series data in ASCII format
    • Improved support for MSE/All Ions Fragmentation acquisition
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

Data Analysis

New Molecule Verification tool within Projects—Unbiased Verification (UBV)

  • For additional confidence in your structure verification by NMR, NMR WBS now provides the unique ability to interrogate your proposed compound entirely on data, thus eliminating user bias. Click to expand

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
  • Predicting mixtures of components can now be performed within the Spectrus Processor Interface Click to expand
  • Simulate a pure component spectrum from any mixture spectra Click to expand
  • Mixture Searching has been extended to include 2D NMR Click to expand

General Improvements

NMR

Search a 2D-HSQC spectrum of a mixture of pesticides in a database of 1D (1H and 13C) spectra of reference compounds
Click to expand


Search a 2D-HSQC spectrum of a mixture of pesticides in a database of 1D (1H and 13C) spectra of reference compounds
  • 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

Databasing

  • 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
  • Screen and dialog forms
    • 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
  • Server side
    • Capability to implement more than one LDAP server
    • Addition of the 'Roles' panel to the Console

Reporting

  • 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

Ease of Use

  • Many ease of use improvements have been made to this product, some of which are listed below: Click to expand

Click to expandVersion 2015 to Version 2016.1

Click to expandView What's New in the previous version