Structure Verification of Small Molecules

AMIX offers a verification suite to utilize characteristics of the chemical synthesis if available and shift prediction otherwise. 1D and 2D HSQC spectra may be used. Tools are fully or semi-automated. Efficient visual inspection via color coded result panels and text tables. Any technique can be combined with a fully automated LC-MS analysis.
 

AutoDROP decomposes HSQC spectra into patterns related to molecular fragments
AutoDROP decomposes HSQC spectra into patterns related to molecular fragments
  • Patented AutoDROP method for verification in combinatorial synthesis using HSQC or 1D spectra
  • Semi-automated scaffold method for verification in parallel synthesis based on 1D spectra
  • Interface to PERCH for prediction of 1D and 2D spectra
  • Visual and peak based comparison of experimental and predicted spectra
     

Key features of the LC-MS analysis are:

Scaffold signals that should not take part in the reaction are automacally evaluated in product spectra
Scaffold signals that should not take part in the reaction are automacally evaluated in product spectra
  • Automated signal detection including multiple row correlation
  • Calculation and test of isotope distributions
  • Complete adduct analysis
  • Full result reporting