Our Most Advanced MS Toolset for Structure Characterization

• Screen for known compounds with the IntelliTarget algorithm
  • Identify expected components even at low concentrations or in complex samples
• Use spectra to identify “known unknowns” with the Intelligent Component Recognition workflow
  • Screen experimental MS spectra against internal or commercial libraries (e.g., Wiley, NIST)
• Use mass and molecular formula to identify “known unknowns” using the Automated Structure ID workflow
  • Generate molecular formulae from molecular ion mass-to-charge values
  • Narrow candidate lists with fragment include/exclude lists
  • Search chemical structure databases using accurate parent mass and predicted molecular formula
  • Rank structure candidates by predicted LC/MS or GC/MS retention time, or by correspondence between spectrum and predicted fragmentation pattern
• Search against > 100 million unique structures contained in the PubChem database
• Color-coded match-quality indicators rate matches by consistency of theoretical isotopic pattern with experimental data
• See the full list of sample components in the Table of Components, including each compound’s retention time, mass-to-charge, structure (if available), mass spectrum, fragment ions, hit-quality indicators, and more

• 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
• 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
• Get more structural information by analyzing 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

• Confirm compound identity by matching predicted fragment structures to spectral peaks
• 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

• Expand your searchable spectra by creating live databases containing spectra, chromatograms, spectral assignments, annotations, and more
• Use these databases in your next spectral search, or search them by method, structural, and text parameters
• 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
• Analyze data:
  • NMR: Fourier transform, calibrate, peak pick, integrate, and analyze multiplets
  • Optical techniques: Correct baselines, pick peaks, and smooth
• Automate basic processing workflows