Mass Spectrometry Software for Spectral Interpretation and Component Characterization

• Import files in all major instrument-vendor formats
  Review the list of supported formats
• Detect chromatographic peaks automatically
  • Adjust integration and peak-detection options or manually detect peaks to suit your data
• Assign chemical structures to chromatographic peaks (including Markush structures for ambiguous assignments)
• Add tags to spectral features, such as isotopes, adducts, multimers, fragments, and more
• Subtract average spectra from a total ion chromatogram, or subtract one mass spectrum from another, to remove background signals
• Analyze data for neutral loss
  • Generate neutral-loss spectra
  • Search for peak pairs with a fixed mass difference
• Simulate mass spectra from a molecular formula, accounting for isotopic pattern
• Automate routine processing via macros

Quantify your LC/UV/MS data samples based on TIC (mass of compound), DAD (auto-extracted wavelength), or flat chromatogram (specific wavelength).

The quantitation tools provide curve fitting via linear regression with options to:

• Simultaneously quantify several compounds
• Process replicate samples
  • Plot the average and standard deviation represented by error bars
• Option to quantify additional unknowns after the calibration project has been constructed
• Create customizable reports containing calibration curve, compound metadata, summary table, statistics table, ANOVA table, and peaks table
• Automatically add calibration projects and individual sample files to a database

• Predict MS fragmentation pathways based on established literature rules
  • Estimate fragments for molecules containing up to 255 non-hydrogen atoms
• Get results tailored to your experiment with extensive filtering options. Filter by:
  • Positive or negative ionization
  • Common fragmentation reactions (resonance reactions, ring formation, and hydride shift)
  • Distonic-ion formation (hydrogen shift, double-bond cleavage, triple-bond cleavage, saturated-ring cleavage)
  • Type of bond cleaved (acrylic, non-aromatic, C-het aromatic, C-het cyclic)
  • Hydrogen rearrangements, skeletal rearrangements, oxygen loss, and neutral losses
• View the results as a fragmentation tree
• Review the prediction rules to learn about the mechanics behind fragmentation
• Assign predicted fragment structures to peaks in an experimental spectrum

• Create fully searchable, live databases containing spectra, chromatograms, spectral assignments, annotations, text notes, and more
  • Link associated documents (e.g, .docx, .xlsx, .pptx, .pdf, .txt)
• Search databases by spectral, method, structural, and text parameters
  • Store your search history to rerun searches in multiple databases
• Customize your database functions with scripting
• Export data and analysis as customizable reports

• Expand your analytical understanding by viewing data from different techniques side-by-side
  • Import data from NMR, IR, and more. See all supported data formats
• Analyze data:
  • NMR: Fourier transform, calibrate, peak pick, integrate, and analyze multiplets
  • Optical techniques: Correct baselines, detect peaks, and smooth
• Automate basic processing workflows