ACD/MS Manager

General Processing and Database Features:
for MS, MS/MS, MS/MS/MS... GC/MS, LC/MS, LC/DAD, CE/MS

Processing and analysis features

General Features

• Import different vendor data formats including Agilent, Applied Biosystems/MDS SCIEX, Bruker, JEOL, Shimadzu, Thermo Electron, Varian, and Waters. See the full list of vendor data formats here.
• Attach a chemical structure and additional data to the spectrum and use them in your analysis.
• Easily add mass spectra to a database.
• Copy and paste spectra, chromatograms, structures, and tables to Microsoft Office. Create professional high-quality reports in Adobe PDF, ACD/ChemSketch, or other formats.
• Full audit trail feature (History) tracks every processing command.
• Automate your data processing with Macro programs that are easily created from a template building tool or the processing history.

LC/MS Processing

• Reduce the noise and background in LC/MS data sets to better show real signals using the COmponent Detection Algorithm (CODA).
• Find small differences between similar LC(GC)/MS data sets with COMPARELCMS.
• Combine the spectra under a chromatographic peak into a single spectrum by averaging the spectra under the peak and subtracting spectral potential background from outlying regions.
• Subtract major component mass spectra from the entire LC/MS data set to better distinguish the low concentration components.
• Smooth chromatograms according to the Fast Fourier Transform (FFT) or Savitzky-Golay smoothing algorithms.
• Calculate the isotope pattern for single, multiple charged, protonated, or deprotonated ions.
• Display a spectrum of neutral losses derived from the current mass spectrum.
• Process (peak pick, center, smooth) and display profile data.
• 2D-Process of DAD (LC/UV) and LC/MS data—2D Baseline and 2D Peak Picking.
• Convert profile LC/MS data sets to centroid data sets (macro is available).
• Pick peaks automatically with an enhanced algorithm that cuts through the noise to find the underlying chromatographic peaks.
• Automatically find and label mass chromatogram peaks with a selected parent mass or mass difference from parent compound with ACD/Ion Presence™.
• Automatically integrate chromatographic peaks with minimal noise inclusion and maximum accuracy and repeatability.
• Remove baseline effects with a state-of-the-art baseline correction algorithm.

Mass Spectrum Analysis

• Automatically assign mass fragments to an experimental spectrum:
  • Choose positive or negative ionization modes
    • Positive ions: Select from three distinct sets of fragmentation rules; one set for EI, another for APCI and ESI, and the last for CI, FAB, etc. Rules include Neutral Losses now.
    • Negative ions: Select from three sets of fragmentation rules; one for Electron Capture, another for Deprotonation Techniques, and also for Hydride Attachment.
    • Rules include Neutral Losses, σ (sigma)-ionization, and hydrogen radical loss (H-loss).
  • Include isotopic fragments in the assignment.
  • Evaluate the quality of the fragment assignment using the unique Assignment Quality Index (AQI).
• Apply flexible spectral subtraction options.
• Search for mass differences (specified by either formula or mass) between selected peaks in the mass spectrum.
• Use Formulae Generator to generate possible empirical formulae from spectral peaks.
• Compare mass spectra using a correlation analysis algorithm for finding similarity between mass spectra.
• Annotate the spectra aided by the mass loss or formula loss autocalculator.

Database features

• Create your own databases of mass spectra. Include with each record chemical structures, properties, analysis details, fragment assignment, and information about the experiments:
  • Include intelligent chemical structure objects including generic (Markush), isotopically labeled, and polymeric structures.
  • Hyperlink directly to electronic files, such as images and documents, in a database field.
• Search by peaks, spectra, chemical structures, formulae, molecular weights, and user data text.
• Easily find chemically relevant information:
  • Search for exact structure or substructure matches. The substructures are color highlighted in the search results.
  • Search by Markush structures to find database entries for all possible structures.
  • Perform structure similarity searches to find exact matches and related structures.
  • Search the database for different tautomeric forms of a structure.
  • Set options to make more targeted stereoisomeric searches.
• Link related data files to one another in a clear hierarchical system. For example, a mass spectrum may be logically linked to a specific chromatographic peak within a database record, or an MS/MS spectrum may be linked to the parent ion in the MS spectrum.
• Store thousands of spectra simultaneously with the Group Macro command.
• Create and search a database of neutral loss spectra.
• Perform complex searches over multiple data fields simultaneously with a combination of logical (Boolean), comparison, and containment operators.
• Browse and visualize the database's content from different perspectives by using default layouts or application-specific screen forms:
  • Review records one at a time with the One Record view.
  • Browse through multiple database records in Table view and sort by different columns to reveal hidden trends.
  • Scan through the records in Tile view to highlight chemical structure information and selected names and properties.
  • Use predefined application Screen Forms or create customized application layouts suited to your needs.
  • Store and display images (BMP, JPEG, GIF, PNG) directly in the database screen form.
  • Show detailed analysis of information, such as peak labels and annotations, in the database curve windowpane.
  • Selectively display records according to spectral, property, structure, or other parameters.

Includes

ACD/MS Processor and ACD/ChemSketch