- Deconvolute LC/MS and GC/MS total ion chromatograms
- IntelliXtract algorithm uses unique ion-thread technology to extract components
- Automatically associate component mass spectra with each extracted peak
- Detect components present at trace concentrations and distinguish co-eluting peaks
- 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
