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View of /SplineFitBATMAN_MATLABcode/readme.txt

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Revision 346 - (download) (annotate)
Tue Nov 11 03:01:17 2014 UTC (2 years, 4 months ago) by jie
File size: 2129 byte(s)
version 0.5
   1. press "Return" instead of "Enter" when finish "Select and Run".

version 0.4 
    1. working with no Image Processing Toolbox.
    2. assign first and last spectra points by default.

version 0.3 
Authors: Dr Jie Hao and Dr. Timothy M D Ebbels

To start, run SplineFitBATMAN.m

Step 1:

Input for NMR spectra file should be .txt file generated by BATMAN. 
Calling "batman" once in R should generate NMRdata.txt in ../runBATMAN/BatmanInput folder which can be used here.
Input for chemical shift per spectra file, chemShiftPerSpec.csv can also be found in folder ../runBATMAN/BatmanInput.
Keep this file closed when writing to file.
"Sort spectra using peak in ppm range": choose a multiplet to sort, suggest an isolated but shifting peak.
"Stack plot offset": sets the offset for stack plotting NMR spectra.

Step 2: 

Choose a multiplet first, and then zoom in to the range containing that multiplet from figure.
"ppm range for spline intersection" sets the search range on the left and right side (+/-) of the intersection between spline and each spectrum.
Set all the other parameter in Step 2 before click "Select and Run".
The chemical shift for the FIRST and LAST spectra in stack plot should be selected each time. Click on the intersections from top to bottom spectra, and hit “Return” when finish.
If not satisfied with results (shown in blue squares), change the parameters including “ppm range (+/-) for spline intersection” and “Choose method for locating ppm”,  and then click "Relocate chemical shift per spectrum" (do not need to re-select points), or "Select and Run" to re-select points.
"Save and Next": If satisfied with points, save and go to next multiplet.
"Save and Write to File": When finish, save results in chemShiftPerSpec.csv.

If result not satisfied, try:
    	check if the FIRST and LAST spectra were clicked, or
	choose different method for locating ppm, or
	click on figure at more accurate points, or
	click more spectra on figure.

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