LightSight

Elucidate Metabolite Structures

Learn more about your metabolites quickly using automated fragment prediction and automatic spectral assignment with ACD/Labs MS Software and LightSight™

Gaining a better understanding of the relationship between the structure and spectrum of a parent drug molecule can have a positive impact on the ability to elucidate the structures of resulting metabolites. Automated fragment prediction with ACD/MS Fragmenter, and spectral assignment with ACD/MS Processor-accessible from within the LightSight environment-offer effective ways to help visualize this relationship, and elucidate metabolite structures more easily.

Assign Fragments To Experimental Spectra

  • ACD/MS Processor automatically assigns structure fragments to experimental spectra pushed directly from LightSight
  • Use the assigned spectrum to identify possible sites of metabolic modification, reviewing common fragment ions and common neutral losses flagged by LightSight
  • Evaluate possible metabolite structures to see which one is the best match for your experimental spectrum

Predict Fragments from Structure

  • Predict mass fragmentation according to different ionization techniques and polarity
  • Review possible fragment ion structures, and fragmentation pathways
  • Create fragmentation pathway reports with one click

Track partially Elucidated Structures with markush Representations

When it is not possible to fully elucidate structures with MS data only, ACD/Labs’ Shaded Markush representations allow you to unambiguously communicate which regions of the structure were modified.

Learn more about the features of ACD/MS Processor and ACD/MS Fragmenter