ACD/MS Workbook Suite is designed to handle MS, LC/MS, and GC/MS data acquired from instruments of any major vendor. It enables users to automatically annotate peaks and associate them with compound structures, facilitating a deeper understanding of spectra and samples. The software excels at identifying unknowns by deconvoluting spectra and searching databases for spectral matches, enhancing the ability to identify compounds in complex samples. Users can create easily shareable and searchable spectral databases, promoting collaboration and knowledge reuse within organizations. By connecting mass spectra to chemical structures, the software ensures data is always in context, allowing users to quickly understand and interpret results even when revisiting files later. The ability to build a spectral database from all of an organization’s data, regardless of the hardware used, ensures that prior work is easily accessible and new unknowns can be quickly matched against previous findings. The software also offers features such as generating fragmentation trees for compounds of interest, identifying known unknowns through database searching, and assigning chemical structures to chromatographic peaks with automatic annotation of component mass spectra. The IntelliXtract algorithm reduces the time required for component interpretation through automated extraction.

Features & Benefits

• Complete MS Processing
  • Enables users to perform all MS processing tasks in one place.
• Auto-annotation of Mass Spectra
  • Automatically annotates molecular, fragment, and adduct ion peaks.
• Compound Identification
  • Identifies compounds in complex samples by deconvoluting LC/MS and GC/MS spectra.
• Database Building
  • Allows users to build a spectral database from all of their organization’s data.
• Structure Confirmation
  • Increases confidence in structure assignment by comparing predicted fragment ions to the experimental spectrum.
• IntelliXtract Algorithm
  • Reduces time for component interpretation with automated extraction.