What's New in MS Structure ID

(add-on for ACD/MS Workbook Suite)

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 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
Table of search results including FFQ values
Click to expand


Table of search results including FFQ values

Data Analysis

  • ~100 million unique structures, indexed by m/z, are now available for rapid dereplication
    • ChemSpider database has been updated with 48+ million structures
    • A new PubChem database is available for use, includes 94+ million structures
  • Use calculated Formula Fit Quality (FFQ) values (comparison of observed and theoretical isotope patterns) to filter structures from database search

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

  • Support for high resolution MS data Click to expand
  • 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)

Click to expandVersion 2015 to Version 2016.1

Click to expandView What's New in the previous version