Plotting 1D NMR Spectrum (using XWIN-PLOT)

Plotting 1D NMR Spectrum (using XWIN-PLOT)

Xwin-Plot is Bruker's interactive plot editor for creating printouts of the NMR data.
It is build of two basic concepts: layouts and data set portfolios. A layout describes all the attributes of graphic objects (position, size, color etc) but does not contain any NMR related data. A layout, once created, can easily be reused by combining it with different potfolios.
In case you make a mistake when creating/changing an object, simply click on the Undo button
In this example we will create an object containing the 1D spectrum of the current topspin data set.

  1. Evoking the program. After processing the NMR data with TopSpin, you can start Xwin-Plot by typing xwp in the TopSpin command line.
  2. Adding the NMR spectrum object. Click on the 'create 1D spectrum ' icon and place the mouse cursor at the upper left corner of the layout window and press the left mouse to place the spectrum: as long as it is pressed, you can change the objects dimensions by moving the mouse. When you are satisfied with position and size, release the mouse.
  3. Creating a title. Activate the title mode by clicking on the Title icon. The title object will be placed inside the drwaing area as already described for the spectrum object (section 2 above). The title set in  TopSpin, using the command setti, will appear.
  4. Adding annotations to the spectrum. Enter the text mode by activating the text mode icon visible in the Basic editing mode (the icon displaying letters). After clicking at the desired location on the window, you can enter the text. The final position can be set by pressing the left mouse button.
  5. Adding peak labels and integral curves. Pressing the right mouse button will automaticaly mark the object (e.g. the spectrum) under the cursor and displays a popup menu. Clicking on the 1D/2D-Edit will enable interactive editing facilities of the marked object (e.g. the spectrum). Amongst other changes offered by the opened Edit Display Object menu, peak labeles and integral curves can be added to the 1D spectrum by activating (marking) the Show Peaks and Show integrals buttons.
  6. Adding an expanded view of a particular spectral region , which is to be added above the full spectrum (optional). Repeat step 2 above, but make a smaller display of the spectrum and locate it above the first ('main') spectrum. Click on the EXPAND icon and define a rectangular region inside the (upper) spectrum by pressing the left mouse. After releasing the mouse, the marked region will be expanded.
  7. Plotting stacked 1D spectra (multi 1D spectra display). All data sets that are to be diplayed have to be choosen first in the selector:
  • Click on the icon Data to open the Data Set Selector display.
  • Click on the icon Edit to open the Portfolio Editor from which NMR data sets can be selected by name.
  • Select additional 1D spectra to be displayed (click on the data set name and click on the icon Append).
  • All stacked plot spectra are taken from the Data Set Selector in ascending order, beginning with the active data set. To select the first data set (the lowest in the plot),
  • Mark it with the left mouse button and press Apply or OK.
  • Click on the Create Stacked 1D Spectra icon, and place the mouse cursor at the upper left corner of the layout window and press the left mouse to place the spectrum: as long as it is pressed, you can change the objects dimensions by moving the mouse. When you are satisfied with position and size, release the mouse.
  • To add the other spectra, click on the right mouse and select the Edit menu.
    • Scroll down till you reach the Stacked Spectrum Object Editor .
    • Choose there the Number of Stacked Spectra as well as the Spectra Offset. (that defines, in cm, the horizontal and vertical distance, respectively).
  • To get a "white washed" stacked plot:
                                                A white washed stacked plot

 

  • click on the right mouse and select the Attributes menu.
  • Set the Color for Fill from black to white , and the Fill Style from unfilled to "filled (black) ".
  • Click Set and OK.