What's New in ACD/MS 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

Data Import/Export

  • Support of FASTA and HELM file formats for biomolecules
  • Improved support for MSE/All Ions Fragmentation acquisition
  • 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
  • We continue to improve and support all major instrument vendor data formats. This version includes enhancements to the following:
    • 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

Data Analysis

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


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

New and improved IntelliXtract algorithm for deconvolution of coeluting peaks and noisy baselines for LC/GC/MS datasets*

  • Support for high resolution MS data
  • Greatly simplified and robust with only three user defined settings Click to expand
  • Generation of 'Pure Component Spectra' for easy review of spectral data for a single component in the absence of background interferences Click to expand
  • View molecular ions, fragment ions, and confirmatory ions
  • Results populated in the 'Table of Components'
  • Update and simplification of 'Compare' functionality for comparison of two or more LC/GC/MS datasets. Data sets are compared by component. Now apply compare for the following:
    • Targeted processing
    • Manually annotated blank/control
    • Samples processed automatically using different settings
  • Interpretation of manually assigned components now applies IntelliXtract for more rigorous confirmation of the presence of the given compound Click to expand

General Improvements

  • Charge State Deconvolution for multiply charged species—import profile or centroided data to generate 'zero charge' spectra for larger molecules (proteins) and '+1' charge spectra for smaller molecules. Deconvoluted spectra can be databased. Click to expand
  • Improved visualization of MSn data in an interactive table—filter by retention time, Parent m/z, or collision energy values Click to expand
  • Improved visualization of imported data in the LC/UV/MS Legend Click to expand
  • Select an area of a chromatogram for processing and analysis to ignore early and late eluting artifacts
  • Conveniently Copy/Paste structure(s) to a list of Target Ions and/or Ion Presence list (applies to IntelliTarget and Classic IntelliXtract algorithm only)

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

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 term 'project' is replaced with 'record set' for remote Spectrus DB databases
  • Sort values, specific to the root-level structure, in Table view mode
  • The'SDfile Field with Record ID' field is available in the Export/Import dialog box
  • 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
Table of search results including FFQ values
Click to expand


Table of search results including FFQ values

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

* Classic IntelliXtract algorithm is still accessible for use if desired


Click to expandVersion 2015 to Version 2016.1

Click to expandView What's New in the previous version