ACD/MS Processor

List of Features:
for MS, MS/MS, MS/MS/MS...MSⁿ, GC/MS, LC/MS, 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.
• Create professional high-quality reports in Adobe PDF, ACD/ChemSketch, or other formats. Copy-and-paste spectra, chromatograms, structures, and tables to Microsoft Office.
• 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.
• Automatically find and label peaks with a selected parent mass or mass difference from parent with ACD/Ion Presence™.
• Automatically integrate chromatographic peaks with minimal noise inclusion and maximum accuracy and repeatability.
• Remove baseline effects with an innovative state-of-the-art baseline correction algorithm.
• Perform peak picking on LC/UV (PDA, DAD) datasets.
• Subtract the solvent background from LC/UV datasets.
• Process (peak pick, center, smooth) and display profile data.
• Convert profile LC/MS data sets to centroid (macro automation is also available).

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).
• Use Formulae Generator to generate the possible molecular or fragment ion formulae.
• Calculate the isotope pattern for single, multiple charged, protonated, or deprotonated ions.
• Display a spectrum of neutral losses derived from the current mass spectrum.
• General Analysis Features: Search Delta, Find Differences between Peaks, Peak Annotation, Correlation Analysis, Integration.
• Apply flexible spectral subtraction options.
• Search for mass differences (specified by either formula or mass) between selected peaks in the mass spectrum.
• 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.

Databasing

• ACD/MS Processor does not support databasing of mass spectra. Please see ACD/MS Manager for full databasing capabilities for your MS data.