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