ACD/IntelliXtract

ACD/IntelliXtract extracts all chromatographic components in LC/MS datasets, and assigns [M+H]⁺ or [M-H]^- for each component. Whether used to complement manual data examination, or for fully automated analysis, IntelliXtract can reduce interpretation time and confirm the presence of coeluting or trace components which otherwise may have been overlooked. IntelliXtract will help analysts quickly understand their results, and extract the information of interest.

The core process behind the ACD/IntelliXtract software is "componentization". The first step is to extract peak information using the same ultra-sensitive component detection algorithm as used in ACD/MS Manager. The next, unique, step is to interpret the mass spectrum associated with each extracted component. This step considers the expected ¹²C/¹³C ratios, adducts, multimers, isotopes, neutral losses, and fragment ions, providing reliable spectrum interpretation and protonated or deprotonated molecule assignment. Read more about the technology behind IntelliXtract.

Once the [M+H]⁺ or [M-H]^- has been assigned to each component, labels may be added to the compounds of interest, for example, known impurities in the sample, or metabolic transformations from a parent drug, and these assignments can then be used to selectively extract the components of interest. Additional filters may be applied, such as a mass defect filter, isotope pattern filter, or components which have passed the ¹²C/¹³C test. This allows you to quickly and confidently extract the relevant components from your data, as well as reduce the number of false positive component identifications.

Key Capabilities:

ACD/IntelliXtract is componentization software for LC/MS datasets that:

• Extracts trace components from noisy LC/MS datasets
• Deconvolutes overlapping components, and determines the single ion chromatogram peaks which combine to make a component
• Interprets the spectrum for each component, assigning:
  • the protonated or deprotonated molecule, i.e., [M+H]⁺ or [M-H]^-
  • the isotopic ions for each ion cluster, i.e., ¹²C, ¹³C, ¹²C+2, etc.
  • the primary adduct ions and multimers
  • the primary fragment ions
• Identifies differences and similarities between samples
• Evaluates the quality of component assignment based on:
  • ¹²C/¹³C
  • Minimum number of signals necessary to confirm the presence of a component
• Labels metabolic transformations from parent compound(s)
• Provides advanced filters to quickly extract the components of interest based on several factors, including:
  • Mass defect
  • Isotope pattern, e.g., radiolabels, or Cl, Br, or S-containing compounds
• Works with data formats from all major LC/MS instrument vendors

View the full list of features.

ACD/IntelliXtract uses an exclusive self-optimizing algorithm, which means that analysts do not have to worry about overlooking a key compound because of incorrect software settings. The setup and optimization procedures are made simple, as most of the settings are calculated automatically during the data analysis.

See an example of ACD/IntelliXtract applied to metabolite identification.

ACD/IntelliXtract is an add-on to ACD/MS Manager, our core MS processing and management software. It is also available for ACD/MS Processor. You must have ACD/MS Manager (Processor) version 9.0 or above to use ACD/IntelliXtract. Learn more about ACD/MS Manager.

Looking for information on LC/MS method development? See new ACD/Method Development Suite for LC/MS.