Non-targeted Screening of MS Data with IntelliXtract

General Features

• Compatible with positive or negative ionization mode data
• Compatible with different ionization modes (ESI, APCI, APPI, EI, CI, LC-FAB, etc.)
• Work with mass accuracies from 0.00001 to 1 Da
• Create a user-defined list of compound names and masses that may be present in the sample, and automatically add a label to the associated molecular ion peak
• Label metabolite components based on the mass(es) of the parent drug(s), and a pre-defined list of phase I and phase II transformations (included with the software)
• Label transformations from the parent compound(s) (e.g., neutral losses) with a user-defined table of modifications which may be saved and retrieved for different types of analyses
• Annotate chromatogram peaks with the mass of the protonated or deprotonated molecule
• Automatically attach chemical structures to components
• Use macros to automatically process several data files with different parent compounds in batch mode

Chromatographic Processing Features

• Accurately determine retention times of eluting compounds
• Deconvolute overlapping components
• Automatically calculate neutral losses for all components based on the difference between the (de)protonated molecule and possible fragment ions (PFI)
• Apply flexible data pre-smoothing and baseline correction to single ion chromatograms
• Extract high resolution mass chromatograms
• Apply a mass defect filter
• Apply an isotope pattern filter

Mass Spectral Processing Features

• Automatically assign [M+H]⁺ or [M-H]^-, adduct ions, multimers, neutral losses, and possible fragment ions for each component
• Extract pure component spectra from overlapping components
• Automatically classify the quality of the data for extracted components as Good, Poor, or Requires Manual Review
• Calculate the average peak, peak top, and peak shoulder masses for the molecular ion and all other contributing ions within a component
• Evaluate the peak quality of extracted single ion peaks based on peak height, area, symmetry, full width half maximum, S/N, ¹²C/¹³C, or a combination of parameters
• Evaluate the spectrum quality. Apply pre-defined error limits for mass accuracy, ¹²C/¹³C, %M Ion, and isotope cluster analysis, or apply user-defined limits
• Automatically assign common adduct ions (Na, K, NH₃, and more)
  • Customize the list of possible adducts with a user-defined list
• Selectively search for proton and adduct multimers
• Automatically assign radical cations

Comparison Features

• Identify similarities and differences between two or more datasets
  • Find unique peaks
  • Find differences between datasets based on user-defined differences in retention time or intensity
  • Find peaks common to the datasets
  • Apply Boolean comparison of peaks between datasets (present/not present)
  • Use isotope patterns to compare ion clusters between samples to confirm that similar components have similar spectral properties
• Calculate the relative differences between different components based on the contributing ions
• Compare components based on the contributing ion patterns using definable error tolerances