What's New in ACD/ChemAnalytical Workbook

Previous Software Versions

• Version 2018.1

  Data Import/Export

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

  • Improved support of data import from Thermo Fisher Scientific's Atlas (v.14.07) and Waters' UNIFI software environments
  • Relative retention time (RRT) values can now be imported from Atlas and Chromeleon (Thermo Fisher Scientific), plus Empower (Waters)
  • Support of the new Agilent DAD data format, through import of *.sqlite files from instrument *.D folders
  • Improved jsupport for XCalibur (Thermo Fisher Scientific), NetCDF, Agilent LC/MS 6000 (*.bin), Agilent LC/MS TOF (*.wiff), and Shimadzu LC/MS-IT-TOF (*.lcd) files
  • Export assigned NMR project data in NMReData format using a dedicated script

  Technique-Specific Processing & Analysis

  Click on each technique to read about what has been added.

  NMR [+]

  Known Structure Identification Add-On

  Simplify unknown compound identification/dereplication by determining whether the compounds' experimental ¹³C resonances match the predicted signals of known structures. Uses ACD/Labs leading, proprietary NMR prediction neural network algorithms.

  • Uses a database of ~98 million known structures collected from open chemistry databases (e.g., PubChem) with predicted ¹³C NMR spectra
  • Rapidly search using individual ¹³C, HSQC, or HMBC NMR spectra
  • Conveniently view results in terms of the average chemical shift deviation between experimental and predicted spectra and their structure and database ID
  Search results for the ¹³C NMR spectrum of Retrorsine. The query spectrum is green and offset vertically from the hit spectrum, which is shown in red. The list of hits is shown in the window below the spectra.

  Data Analysis

  Enhanced 1D NMR Mixture Analysis Tools:

  • Conveniently compare spectra with automatic peak height and chemical shift offset scaling
  • Automatically rank hits within a spectral search region
  • Easily control the offset between a query spectrum and its respective hits
  The new "Optimize Hit" feature can be seen in the spectra comparison menu on the left-hand side of the figure. The query spectrum is shown in green, the original hit is shown in red, and the blue line is the optimized hit curve.

  Multiple tools and improvements have been added to version 2018.1. The highlights include:

  • Improved peak picking and multiplet assignment accuracy of fluorinated molecules
  • Automatically assign Homonuclear coupling partners, in some cases potentially eliminating the need for a COSY Spectrum
  • Easily view connected ¹H assignments and their coupling constants on the proposed structure
  

  Additional tools have been added to improve spectral processing, 1D and 2D structure assignments, automated structure verification, data visualization, and software usability

  Ease of Use

  • Easily share custom solvent information
  • Save structure data files (*.sdf)  to a predefined folder
  • Option to manually set the spectrum type
  • Option to set display order according to Bruker Expno parameter

  Chromatography [+]

  Data Analysis

  Improvements to peak detection algorithm for more comprehensive processing of chromatographic data

  • Complete automated detection of peak riders and shoulders based on user-defined 'signal to noise ratio' thresholds.
  • Greater flexibility in data processing through a variety of peak integration methods
  Peak integration options available for chromatographic data analysis
  • Achieve greater accuracy in peak area calculations through the capability to manually adjust the baseline

  Refined processing options deliver the most relevant information from chromatographic data

  • Define selected areas of a chromatogram for analysis by excluding 'dark regions'
  • Refine processing routines with flexible settings based on time intervals [+]
    • Define integration method
    • Fine-tune peak detection thresholds
    • Inclusion of negative peaks

    

  MS [+]

  Data Analysis

  • Visualize multiple MSn spectra simultaneously through improved MS Tree control
    • All spectra, or only selected spectra, can be displayed
  • Easily interpret MSn spectra by grouping display panels and performing collective zoom
  Zoom Applied
  • Track peaks more efficiently by transferring unique entity names from the Table of Peaks to the Table of Components
  

  Optical/Curve [+]

  Data Analysis

  • Simplify analyses by breaking a single curve into several curves with respect to temperature sweeps
  • Analyze curves with ill-defined temperature gradients and plateaus

  Reporting

  • Improved control of structure sizes in report templates
  • Added clean spectra format for standard report templates

  Databasing

  General

  • Easily access Spectrus DB functionality via pop-up forms from within third-party applications, using a command line parameter
  • Faster indexing and searching of NMR and mass spectra in Spectrus DB Enterprise server
  • Access LC/GC MS databases more quickly through optimized search speeds
  • Electronic signatures supporting GxP validated workflows—easily build multi-level hierarchy using the 'Required Existing Signatures'
  • UTF8 CSV  formatting for export from database records

  Security and Measuring Performance

  • The SpectrusDB client and server now supports IP6 protocol
  • Improved security between the Spectrus DB client and Spectrus DB Enterprise server— connection from clients is denied in the absence of traffic encryption
  • Capability to define Open Database Connectivity (ODBC) connection string for PostgreSQL DB server
  • Integrated benchmark tool for monitoring of Spectrus DB client-server communication performance.

  Integration and Scripting

  • Easily access Spectrus DB functionality via pop-up forms from within third-party applications, using a command line parameter.

  Performance Enhancements

  • Faster indexing and searching of NMR and Mass spectra in Spectrus DB Enterprise server

• 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 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

  Click to Expand

  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

  NMR

  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
  • Calculate Pure Shift ¹H NMR spectra to help assignments in overlapping, complex spectra
  

  Calculate Pure Shift ¹H NMR spectra to help assignments in overlapping, complex spectra

  • Filter between strong, medium, and weak NOESY correlations
  • Improved Non Uniform Sampling (NUS) processing with optimization of NUS reconstruction algorithm
  • Calculate T1 and T1? (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

  

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

  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
  

  Additional Header Information labels now available to more easily discern key parameters

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

  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

  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