NMRPredict Help

  Help overview
  Running a Prediction
  C13 NMR Prediction in Detail
  Proton NMR Prediction in Detail

 

 

 

Inspecting Prediction Results

  • Overview Tab. This displays a summary of both proton and carbon results
    • #C – the atom number (as in the MOL file.)
    • CShift – the best shift value. This is based on the quality of prediction using the HOSE code and Neural Network technique. A sophisticated algorithm selects the "Best" value based on structural features and statistical parameters derived from the calculations
    • From – where the Carbon prediction came from (HOSE code or Neural Network)
    • HShift – Proton shifts

  • C13 Tab. Displays details of the carbon prediction.
    • # - the carbon atom number
    • Mult – the multiplicity. (SDTQ)
    • Best – the best shift value. Either from the HOSE code or the Neural Network prediction
    • From – where the best value came from, either from the HOSE code or the Neural Network prediction
    • Network – the Neural Network shift results
    • HOSE – the HOSE code shift results
    • Shell – the maximum number of HOSE code shells reached
    • Min – the minimum value from the database
    • Max – the maximum value form the datbas
    • Hits – the number of hits used in the database

Double clicking on a row in the Carbon Grid drills down to the data behind the prediction.

A list of identical structures (if any) found in the database is also given. Clicking on the list displays the details.

  • Proton Tab. Display the proton shifts and couplings.
    • H – the heavy atom number
    • # - the proton atom number
    • Equ – the equivalence group which was assigned (if equivalence was set manually)
    • Shift – the chemical shift for this proton
    • Info – Error/ warning information. This includes:
    • lab – Labile proton
    • upg – Unparameterised group
    • upa - Unparameterised Atom
    • qcf - Questionable conformation
    • iva - Invalid Atom
    • ari - Arithmetic Error
    • Min – the minimum values from the conformers produced
    • Max – the maximum values from the conformers produced
    • Coupling constants – the coupling constants for this proton

    Conformers Tab. Displays information about the conformer used to calculate the Proton spectrum.
    • # - Conformer number
    • Energy - the energy of the conformer
    • Weight – the weighting used in the averaging process
    • Calc – Yes/No was the conformer used in the calculation. Conformers are excluded on the basis of the ‘Max Energy Diff’ setting. This can be changed using the menu item Predict, Options, Proton Prediction Options

Double clicking on a row in the conformer table launches Rasmol (for users who have Isis Draw loaded) and shows each 3D conformer.. The spectrum changes as each confromer is chosen.