- 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
- Identify known unknowns with the Intelligent Component Recognition workflow
- Screen experimental MS spectra against internal or commercial libraries (e.g., Wiley, NIST)
- Color-coded match-quality indicators rate matches by consistency of theoretical isotopic pattern with experimental data
- Generate molecular formulae from molecular ion mass-to-charge values
- 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
- 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
- Analyze data:
- NMR: Fourier transform, calibrate, peak pick, integrate, and analyze multiplets
- Optical techniques: Correct baselines, detect peaks, and smooth
- Automate basic processing workflows
