2D NMR Analysis (CCPNMR): Difference between revisions
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==Opening Spectra== | |||
Go to the “Project” tab and “open spectra” | Go to the “Project” tab and “open spectra” | ||
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Repeat these steps for any other spectra that you want opened and you can overlay the spectra | Repeat these steps for any other spectra that you want opened and you can overlay the spectra | ||
*To toggle between spectra, click on the “spectra” button on the spectra window and then toggle between the spectra that you want shown | * To toggle between spectra, click on the “spectra” button on the spectra window and then toggle between the spectra that you want shown | ||
*To change the color of the spectra and to toggle the dotted boxed line on and off, go to the “experiment” tab and choose “spectra” and go to the second tab in the pop-up window | * To change the color of the spectra and to toggle the dotted boxed line on and off, go to the “experiment” tab and choose “spectra” and go to the second tab in the pop-up window | ||
==Peak Picking== | |||
Hold control and shift down while clicking and dragging over area that you want peak picked | Hold control and shift down while clicking and dragging over area that you want peak picked | ||
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Click on the “Peak” tab and click “peak lists”. The peak table tab will show you the peaks that you selected on a table | Click on the “Peak” tab and click “peak lists”. The peak table tab will show you the peaks that you selected on a table | ||
==Assigning Peak Resonance== | |||
Go to peak table and click on Assign F1. Choose “new”, then “select option”. Then “set resonance name” and name it. | Go to peak table and click on Assign F1. Choose “new”, then “select option”. Then “set resonance name” and name it. | ||
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Repeat for all spin systems | Repeat for all spin systems | ||
==Exporting Spectra== | |||
Go to the window tab | Go to the window tab | ||
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Now you can drag and drop the file into CorelDraw or other software | Now you can drag and drop the file into CorelDraw or other software | ||
[[ | ==Problems Opening== | ||
[[ | |||
If you have problems opening the spectrum and you get an error message that reads: dimtype not....etc., go upstairs and process/phase the data upstairs in topspin instead of using NMRpipe. Then transfer the files using Gambrinus. For some reason sometimes it won't open unless you do it that way. | |||
[[category:Needs_Updating|NMR Analysis (CCPNMR) 2D]] | |||
[[category:Data_Processing_and_Analysis|NMR Analysis (CCPNMR) 2D]] | |||
Latest revision as of 05:20, 20 January 2022
Opening Spectra
Go to the “Project” tab and “open spectra”
Change the file format to “Bruker”
Change file type to “All”
Find the spectrum you want to open in your documents folder and choose the “proc” file
Rename the file (ex: HSQC_10)
Click on “Open Spectrum”
Reference the ppm (change the numbers)
Click on “commit” and choose “close-all done”
Repeat these steps for any other spectra that you want opened and you can overlay the spectra
- To toggle between spectra, click on the “spectra” button on the spectra window and then toggle between the spectra that you want shown
- To change the color of the spectra and to toggle the dotted boxed line on and off, go to the “experiment” tab and choose “spectra” and go to the second tab in the pop-up window
Peak Picking
Hold control and shift down while clicking and dragging over area that you want peak picked
Then you can delete peaks by clicking on peak (hold shift for multiple) and right-clicking on the peak. Then click on “peak” and “delete selected”.
Click on the “Peak” tab and click “peak lists”. The peak table tab will show you the peaks that you selected on a table
Assigning Peak Resonance
Go to peak table and click on Assign F1. Choose “new”, then “select option”. Then “set resonance name” and name it.
Repeat for F2
If they’re the same spin system, then click “set same spin system”
Repeat “assign resonance name” for all other peaks that belong to same spin system but don’t click “set same spin system” again.
Once done, go to “resonance” tab and click on “Resonances”. Highlight all that are in same spin system and click “add to spin system”.
Click the spin system that they belong to and the software will label them as the same spin system.
Repeat for all spin systems
Exporting Spectra
Go to the window tab
Click on “print window”
Set your parameters
Click on “save print file”
Now you can drag and drop the file into CorelDraw or other software
Problems Opening
If you have problems opening the spectrum and you get an error message that reads: dimtype not....etc., go upstairs and process/phase the data upstairs in topspin instead of using NMRpipe. Then transfer the files using Gambrinus. For some reason sometimes it won't open unless you do it that way.