What's New in ACD/Structure Elucidator Suite

Version 2017.1

General Enhancements

  • After structure elucidation, the software may now generate and evaluate all possible stereoisomers
  • Stereoisomer ranking is based on HOSE code predictions of the atom chemical shifts and comparison with experimental
  • New, m/z indexed, databases of PubChem structures with predicted 13C shift (Neural Network) for more rapid searching of over 90 million structures. Together with an enhanced ChemSpider 13C database with 48 million structures, allowing for faster dereplication and unique fragment discovery

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
This is the Structure List view and the Best Stereoisomer is determined by HOSE code calculations
Click to expand


This is the Structure List view and the Best Stereoisomer is determined by HOSE code calculations

Data Analysis

New Molecular 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

Technique-Specific Processing & Analysis

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

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
  • Added Hybridization and Heteroatom columns to the merged 13C table

Databasing

  • New databases of PubChem structures with predicted 13C shift (Neural Network) for more rapid indexed searching of over 90 million structures allowing for faster dereplication and unique fragment discovery
  • 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

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

Click to expandVersion 2015 to Version 2016.1

Click to expandView What's New in the previous version