Using WebCocon

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In order to put WebCocon to work for you, you must provide input data:

  1. You must provide your email-adress, otherwise you will not get the results. As for now we can provide you the results only via email.
  2. The cy_propene-flag indicates whether cyclopropenes should be excluded in the result. Normally you would leave this on.
  3. The cy_butadiene-flag indicates whether cyclobutadiene should be excluded in the result. Normally you would leave this on, too.
  4. The multi_hetero-flag indicates whether more than one heteroatom might be connected to a carbon with 13C-shift below 110 ppm. This should normally be on, too.
  5. The no_peroxy-flag indicates whether cycloperoxydes should be excluded in the result. For natural products you would leave this on.
  6. The shift_ch-flag tells if the carbon-shifts can be used as an argument to exclude C-C-bonds. You should turn this on when you provide 13C-shifts. You should allways do this...
  7. The non_adeq-flag tells the program that you are using 1,1-ADEQUATE correlations and that they can be used to distinguish between 2J-HMBC and 3J-HMBC.
  8. The non_cosy-flag tells the program that you have a complete COSY-dataset (HCCH) or a really complete dataset (HXXH, X=C,O,N,...). This flag is rather dangerous, specially the position HXXH. It expects you to observe COSY correlations even for HO-CHRR.
  9. The next few buttons indicate the type of correlationdata that is available and should be used the next time you press start. You can provide more correlations, make an inputfile and save it. Then you start the calculation with the same inputfile, but with different correlations used. This allowes to analyse the impact of on type of correlations for the determination of the constitution.
  10. Now comes the area where you enter the informations that you have. The essential informations are the ordernumber of the atom and the number of protons connected to it. You should also provide the carbon-chemical-shifts and the atomtypes if possible. The rest of the line contains the correlations.
  11. The buttons allow you to change the inputfile. With the forward and back you scroll the editable line, "new atom" gives you a new line. The button save will appear after entering the first atom, when you press it the information you entered is transformed in an ascii-file. You can save this file and enter it later again. The start button starts coconpro. The "start using atomtypes" would start using the atomtypes that you provide. As this is more complicated you will find the description of the atomtypes here.
  12. You will now see the output coconpro produces. This might take some time... Thats it.

You can also have a more detailed description of Cocon itself.