Typical Usage

  1. Move to the directory containing the spectra for a compound
    • (e.g. h.fid, c.fid, dqcosy.fid, ghmqc.fid).
    • Remember that the program reads from and writes to the current directory, so you have to be in the directory for a compound when using it.
  2. Load h.fid into exp1 and wft with a window function which enhances the resolution.
  3. Click Main Menu - Display - Edit Chemical shifts - Mark.
  4. Mark the chemical shifts and couplings on the proton spectrum:
    • Place two cursors around a multiplet and click Expand.
    • Put one cursor in the center of the multiplet and click Mark shift.
    • Define the multiplicity, e.g. for a doublet of heptets:
      • put two cursors on two of the lines which define the doublet then click doublet.
      • put two cursors on the outer lines of the heptet and click other. Answer hp for the symbol and 7 for the number of lines.
      • click DONE. If the pattern displayed on top of the peaks matches the lines, drag to Yes in the window which pops up. If you drag to No (or Maybe :)) no marking will be retained and you can repeat (4).
    • Repeat (4) until all the peaks are defined. If there are any mistakes, at any time you can unmark the peaks between the cursors by clicking Unmark.
  5. Save what you have marked. The cs_js file which stores the chemical shifts and couplings to be displayed is copied as cs_H1.
  6. Click Return - Save.
  7. Type Enter to go for the default name, cs_H1.
  8. The coupling pattern will be displayed with the spectrum. In the Interactive Display Menu there is a button to turn the display of the coupling pattern on/off.
  9. Click Main Menu - Display - Plot - CS+JS - Scale - Page to plot the spectrum with the coupling pattern on top of the peaks.
  10. Click Main Menu - Display - Edit Chemical shifts - Write - chemical shifts and couplings.
  11. Type Enter to go for the default name: couplings_H1.
  12. ftp this file to the computer on which you do the text editing and import it into your report as ascii.
  13. Load c.fid into exp2 and wft.
  14. Place a threshold at a level which selects the peaks.
  15. Click Main Menu - Display - Edit Chemical shifts - Get - Peaks higher than th.
  16. Use the Mark Menu to unmark the solvent peaks.
  17. Save/display/plot/write the peak editing as for the proton spectra (5 - 8).
  18. Load a homocorrelation spectrum in exp3 and transform.
  19. Click Main Menu - Display - Size - Full with cs to select a size which allows room for displaying the chemical shifts.
  20. Click Main Menu - Display - Edit CS - Get - From File - cs_H1 - Apply.
  21. The coupling pattern will be displayed with the spectrum. In the Interactive 2D Display Menu there is a button to turn the display of the chemical shifts on/off.
  22. In the Plot 2D Menu there is a button CS to plot the chemical shifts with the spectrum.
  23. Load a heterocorrelation experiment, let's say ghmqc in exp4 and transform.
  24. Click Main Menu - Display - Size - Full with cs to select a size which allows room for displaying the chemical shifts.
  25. If there is a carbon spectrum available: click Main Menu - Display - Edit CS - Get - From File - cs_C13 - Apply to f1.
  26. If there is no carbon spectrum available: Click Main Menu - Display - Edit CS - Get - Reset cs in f1 to delete cs1 which contained proton chemical shifts.
  27. Mark the chemical shifts in f1. In the Edit Chemical Shifts Menu click Mark & Save - Mark CS in f1.
    • Use Full/Expand to get a suitable display of the spectrum.
    • Put a cursor on the peak and click Mark shift.
    • Repeat until all peaks are defined.
  28. Click Save CS The default name is cs_C13.
  29. Click Return - Return - Write - Write CS in f1 The default name for the file is chemshifts_C13.
page created and maintained by Ion Ghiviriga.
last update: Febuary 16, 2004 Jennifer T. Mallek