Preparing a Request for the CSEARCH-Robot-Referee


The example selected


 The 13C chemical shift values

152.7 S
152.5 S
142.8 S
126.1 S
124.6 D
107.7 D
61.0 Q
60.9 Q
56.2 Q
42.9 T
34.2 T

 [Data from Org.Magn.Res.,21,391(1983)]

Color coding of the "Progress bar"


Green: Information already available

Yellow: Information to be provided

Red: Information still missing

Prepare the structure and some basic information


  • Draw the structure


  • Enter your email-address
    •
  • Enter the name of your project
  • Enter the name of your sample
    •

  • When finished click "Continue"
    •

    As an alternative: Copy/Paste structure


  • Draw the structure using your prefered software
  • Export structure as MOLfile
  • Take this MOLfile into an editor
  • Mark it by CNTRL/C

  • Click "this form" below the editor
  • A text window shows up
  • Move mouse-cursor into this text-window
  • Copy structure using CNTRL/V
  • Click "Submit"

  • Now the structure shows up

    • All Lines are assigned, Multiplicity has been determined


  • Assign chemical shiftvalues
  • Select multiplicities from the drop-down menu

  • When finished click "Continue"

    • All Lines are assigned, Multiplicity has been determined, 4 assignments are exchangeable


  • Assign chemical shiftvalues
  • Select multiplicities from the drop-down menu

  • Mark groups of lines when exchangeable assigned using "a-z"

  • When finished click "Continue"
    •

    All Lines are assigned, Multiplicity has only been partly determined


    Same as before, only multiplicities of sp3-carbons are given via the drop-down menu.

    Multiplicity of the line at 107.7ppm is directly written into the text-box behind the shift value.

    (Multiplicity given here by the letters s, d, t, q, e and o overrides the menu-selection, any combination of multiplicity information is legal)

    All Lines are assigned, no Multiplicity determined


    Same as before, but no multiplicity information is available

    Only the aliphatic carbons can be assigned


    Only the shift values of the sp3-carbons have been assigned without any multiplicity information

    Only the aliphatic carbons can be assigned, enter some additional unassigned shift values


  • For each missing shift value a box appears
  • Enter shiftvalues one by one into the boxes
  • When known add multiplicity (s,d,t,q,e,o)

  • When finished click "Continue"
    •

    Only the aliphatic carbons can be assigned, Copy/paste peaklist


    As an alternative you can copy a peaklist into the large text-box (multiplicity information given by s, d, t, q, e, and o is again optional)


    Keep in mind you need "n" lines for "n" carbons,
    otherwise the assignment-algorithm won't work !

    When finished click "Continue"

    Now you get a summary which looks like


  • Check the structure
  • Check the shiftvalues
  • Check the assignment

  • Click the "Submit"-button to start the evaluation

    • Approximately 2 to 5 minutes later you will receive an email-message holding all necessary information for accessing the result of the evaluation

    In case that ......

  • the structure is in error - Click "Forget all"
  • shift values are wrong - Click "Submit"
  • the assignment is wrong - Click "Submit"


    • You will receive the evaluation report anyway (maybe having "Reject" or "Major revision"), click on the link given in the email below the header "How to modify your request?" - this will bring you back to the form with all already entered values - I recommend to start editing here .... using the 'Back'-button of your browser might cause loss of data and is therefore not recommended !

    The resulting email: Show the complete evaluation


    Clicking on this link gives you all the details of the evaluation

    The resulting email: Recall complete evaluation, but show the final summary directly


    Clicking on this link recalls the complete evaluation, but shows you the final summary directly

    The resulting email: Recall only summary


    Clicking on this link recalls only the summary of the evaluation and reduces therefore web-traffic by an order of magnitude

    The resulting email: Improve your request by additional information


    Clicking on this link opens again the form for generating a request for the "CSEARCH-Robot-Referee", all fields will be initialized with the already given information.

    In case that unassigned lines have been entered, an additional menu shows up allowing further assignments of previously unassigned signals

    Entering additional assignments


    Clicking on this link opens again the form for generating a request for the "CSEARCH-Robot-Referee", all fields will be initialized with the already given information.

    In case that unassigned lines have been entered, an additional menu shows up allowing further assignments of previously unassigned signals

    In this example we do the following assignments:
  • Line-3 will be assigned to C-4
  • Line-5 will be assigned to C-1

  • Click "Transfer to assigned lines"
    •
    C-1 and C-4 are already assigned, we assign now Line-3 to C-2

  • Click "Transfer to assigned lines"
  • When finished, click "Continue"
  • The table of "Unassigned Lines" will be updated
  • Click "Continue" again
  • Submit your improved request as usual
    •

    The resulting email: Assignment has been improved by CSEARCH



    This URL is only available when CSEARCH has done an assignment !

    Clicking on this link opens again the form for generating a request for the "CSEARCH-Robot-Referee", all fields will be initialized with the already given information. Additionally former unassigned lines, which have been assigned by CSEARCH during the previous evaluation request, will appear in the list of assigned values now.

    Assignment works best when you enter exactly "n" lines for a compound having "n" carbons. In case you have entered more lines than carbons, the automatic assignment will be disabled !


    Example from above, CSEARCH has assigned all sp2-carbons

    In case that the assignment done by CSEARCH is wrong, you can correct the assignment in the table of "Assigned Lines" and restart the evaluation again. Moreover the 'exchange-flag' can be added afterwards, because unassigned lines cant have an exchange-flag anyway !



    Page written by Wolfgang.Robien[at]univie.ac.at; Last Update: 2014-11-24
    Last update: 2014-12-07