NMRPredict Functional Block Diagram

Transcription

1 NMRPredict Functional Block Diagram 2 Submit to server. NMRPredict Server NMRPredict DeskTop Software Review results. 3 1 Input structure.

2 Starting the NMRPredict Interface Click on the NMRPredict icon. 1 2 Select a 2 nd nuclei Of interest. Second nucleus can be 13C, 15N, 17O, 19F 31P, 11B or 29Si. Click OK. 3

3 Access On-line Manual Click here for on-line manual.

4 Input Structure The structure can be uploaded into NMRPredict by retrieving an existing MOL file or via ChemDraw. Click here to load a MOL file. OR Click here to launch ChemDraw.

5 Select Nuclei Select nuclei to be predicted. In this example, proton and carbon will be predicted To change the X nuclei while logged into NMRPredict, click Predict Set Nucleus

6 Proton Solvent Selection 1 Click the proton setup button to open the options dialog below. 2 Select solvent.

7 X Nuclei Solvent Selection 1 Click the X nuclei setup button to open the options dialog below. 2 Select solvent. Solvents with blue font have database records therefore, they recommended to ensure a reliable prediction.

8 Submit Structure to Server 1 Submit structure to NMRPredict server by clicking the Predict button. A window opens informing the user the prediction is in progress. 2

9 Review Results - Overview * Overview Tab - This displays a summary of both proton and carbon results #C - the atom number (as in the MOL file.) C-Best - the best shift value for the C13 prediction. 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 C-HOSE - The HOSE code predicted value C-Net - The Neural Network predicted value H-Best - The Best proton predicted value taken from the conformer and increment values perhaps with a correction made based on training against 1,000,000 assigned shift values H-Conf - The proton prediction from the conformer method H-Inc - The proton prediction from the increment method *Modgraph website

10 Review Results - C13 * C-13 Tab - Displays details of the carbon prediction. C# - 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 Net - 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 from the datbase Hits - the number of hits used in the database Coupling Constants - the C-X coupling constants (if available) *Modgraph website

11 Review Results Proton (Average of 4) * Proton (Average)Tab - Displays the proton shifts and couplings from the conformer predictions. C - the heavy atom number H - the proton atom number Equ - the equivalence group which was assigned automatically Best - the best proton prediction value From - how the best proton prediction value was arrived at. f(c,i) means the value is a function of both the conformer and the increment methods, that the chemical environment has been seen in the 1,000,000 training set and that a correction factor has been applied. f(i) means that no correction was possible and the increment value is being used Shift - the chemical shift for this proton from the conformer method Info - Error/ warning information. This includes: lab - Labile proton upg - Unparameterised group upa - Unparameterised atom qcf - Bad steric term, strained iva - Invalid atom, not parameterised ari - Arithmetic error Min the minimum values from the conformers produced Max the maximum values from the conformers produced Coupling constants (C#, J value) - the coupling constants for this proton calculated by the conformer method *Modgraph website

12 Review Results Proton (Increment) * Proton (Inc)Tab - Displays the proton shifts and couplings from the increment predictions. C - the heavy atom number H - the proton atom number Equ - the equivalence group which was assigned automatically Best - the best proton prediction value From - how the best proton prediction value was arrived at. f(c,i) means the value is a function of both the conformer and the increment methods, that the chemical environment has been seen in the 1,000,000 training set and that a correction factor has been applied. f(i) means that no correction was possible and the increment value is besing used Shift - the chemical shift for this proton from the increment method Info - Error/ warning information. This includes: lab - Labile proton beta - Beta substituent missing alpha - alpha substituent missing inc - Increment missing nop - Sub-structure not recognised Lib - whether a library has been used to calculate the increment prediction value. "A" means the hand selected internal database has been used. If you create user databases (with the letters N-Z) these will show in this column Min - the minimum values from the conformers produced Max - the maximum values from the conformers produced Coupling constants (C#, J value) - the coupling constants for this proton calculated by the increment method *Modgraph website

13 Review Results Conformers * 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 *Modgraph website

14 Printing the Report 2 Review report. Then press print. 1 Click 'File' 'Print' 'Print Preview'.

15 Fluorine - Prediction * F19 Tab # - Atom number. Mult The Multiplicity of the signal S = singlet D = doublet T = triplet Q = quartet RH Whether the rings have been matched in the prediction and whether stereochemistry has been used. RS = Rings and stereochemistry have been matched. NS = Stereochemistry but not rings. RN = Rings but not Stereochemistry NN = neither have been matched. Hits Numbers of records in the database used for the prediction ts (C#,J valve) j coupling if applicable. *Modgraph website