ACD/Labs Metabolite Identification

A part of ACD/MS Workbook Suite and ACD/MS-Intelli Workbook

ACD/Labs Metabolite Identification

An Intelligent Approach to Metabolite Identification

ACD/Labs' mass spectrometry software includes the ability to rapidly identify metabolites in experimental samples based on true chemical intelligence. By utilizing the predictive regioselectivity algorithms of the ACD/Percepta Platform, and the built-in IntelliTarget algorithm, relevant metabolites are quickly predicted and identified.

One traditional approach relies on the parent compound(s) and a list of biotransformations, creating large lists which must be checked. Our approach is to generate possible metabolites and then search for matches in the active experimental dataset, automatically identifying the metabolites which are present. This method greatly increases the number of true positives, while maintaining a simple workflow. Additionally, once metabolites are identified a complete biotransformation map can be automatically created and stored in ACD/Spectrus DB.

An Efficient Workflow

The Met-ID workflow is designed to allow scientists to rapidly and accurately find metabolites with maximum confidence, while still retaining full control over the process.

  • Once a structure is attached to an experimental spectra, metabolites are generated using the regioselectivity algorithms of ACD/Percepta
  • The IntelliTarget algorithm is applied to identify metabolites which are present in the active spectra
  • Identified components are verified using various metrics, allowing for the correct assignment of isomeric compounds
  • Unassigned components can be deleted
  • Verified metabolites can be added to ACD/Spectrus DB, with a biotransformation map created automatically

With automated metabolite generation, identification, and verification, ACD/MS-Intelli Workbook and ACD/MS Workbook Suite are more powerful than ever before.