Appendix 1: How to peak pick a spectrum in NMRVIEW

  1. Start nmrview. When nmrview comes up, go into "DATASET" in the top panel, and "Open Datasets". Open all datasets that you want to peak pick.

  2. Then, go into "WINDOWS" in the top panel, and choose the "ADD" option. Add a window with 1 row and as many columns of 3D datasets as you wish to view together. For the 2D HSQC, bring up a separate window. To put spectra into the windows, click on the window (section) of choice, with the right mouse button and a menu comes up. Click on "Attributes" then on "File", "Dataset" and choose the dataset you wish to view in that window or section of window. Using the up and down arrows, move through the spectrum making sure you are happy with the scale (LVL), and adjust accordingly. Also be sure to go into the colors menu to choose colors for positive and negative frequencies.

  3. To peak pick, click on the spectrum again, go to "Peak", then "pick". In this window, put a name in it, such as hncacb or hsqc etc., and pick using "window", "new", and thickness to a large number such as 200 or 500. Click on "pick".

  4. After the spectra have been picked, go under "Analysis" (main menu), bring up "Peaks", then under list, pick your list name. On the spectrum, click with the left button again, select "peak" from the menu, and select "Peak Attributes". Set the peak list to your list, then set plane off to how many planes you want to show cross-talk peaks. I usually set this number to 1. Click on "Draw" and close.

  5. Carefully go through the spectra and either add to or delete from the peak list. To do this, click on the spectrum with the left mouse button. Click on "Cursor", then bring up that menu. Click on add or delete or modify and modify peaks as required. When you are finished, go back to the "peak analysis" window and save your peak list as a "aaa.xpk" file, where aaa is anything.


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