Home   |   Products   |   Consulting Services   |   Contact us    



  Modgraph Home
  NMRPredict Overview
  Proton NMR Prediction Overview




Parametrised functional groups

Professor Abraham has been parametrising functional groups in CHARGE for over 20 years. The process for parametrising is:

  • Each functional group is identified and treated separately
  • A range of compounds with fixed geometry is selected
  • 3-D structures are retrieved using ab initio or MM calculations
  • The 1H NMR data is retrieved and assigned
  • The relevant parameters are varied to reproduce the experimental data

Parametrised groups

The following groups have been parametrised and should give accurate predictions.
  • Alkanes
  • Ethers
  • Alkenes
  • Aldehydes
  • Alkynes
  • Ketones
  • Aromatics
  • Amides
  • Halocompounds
  • Esters
  • Nitriles
  • Sulphides
  • Nitro compounds
  • Alcohols
  • Amines
  • Heteroaromatics(inc 5 and 6 membered rings)
  • Unsaturated ketones
  • Halo-olifins
  • Sulphoxides
  • Sulphones

Non parametrised groups

The following groups have not yet been parametrised and predictions cannot be relied upon at all. NMRPredict will give a warning when any such groups are contained in a query molecule by marking the predicted atom in red.
  • 4 membered heterocyclic rings
  • Azo compounds
  • Silicon compounds
  • Phosphorus compounds
  • Charged compounds (salts, amino acids)