Data Table — DT
This feature allows the user to build a table of NMR data displayed on the NUTS screen.
The DT command creates a table displayed on the nuts screen, into which can be entered shifts, couplings, assignments, comments, or other text information. The table can be exported as a text file or copied to the clipboard, and can then be inserted into a report or spreadsheet. A summary of DT commands can be found below.
The text on the spectrum below is part of a data table generated for the 1H spectrum of codeine.
The command DT initiates a table with a couple of rows, each sequentially numbered, with column headings. If a data table is already open, NUTS will ask if that table should be discarded and a new, blank table created.
Each “cell” can be edited by placing the mouse cursor on the cell and clicking the right mouse button. The dialog box below is displayed. Text can be entered in the field at the top. The width of the current column can be set. The dialog box also has buttons to add a new row (with the next sequential number) or a new column. The other buttons allow the table to be saved to a file as either comma-separated or tab-separated text, or to load an existing tab-separated file.
Chemical shift or coupling data can be automatically placed into a cell. First, click on the desired cell using the left mouse button. The selected cell is highlighted in red.
The chemical shift of a peak can be entered into the selected cell using the mouse. Press and hold the left mouse button and place the vertical red cursor on the desired peak. While still holding down the mouse button, type S (for “shift”) on the keyboard.
The chemical shift value at the cursor position is placed into the selected cell. Note that any text that had been displayed in the selected cell is overwritten by this operation.
For 2D spectra, typing 1 places the horizontal ppm value at the cursor position into the selected cell. Typing 2 places the vertical dimension ppm value into the selected cell.
Similarly, coupling values can be defined using the cursor in difference mode, and the frequency difference, in Hz, placed into a selected cell. As before, click on a desired cell with the left mouse button. The chosen cell is highlighted in red. To define the desired coupling, press and hold the left mouse button and place the vertical red cursor on one peak. Without releasing the left mouse button, click the right mouse button, which sets a stationary cursor. While still holding down the left mouse button, move the vertical red cursor to the second peak, and type D on the keyboard.
The frequency difference, in Hz, between the 2 cursors is placed into the selected cell.
In the case of more complex multiplets, additional couplings can be added to the same cell by repeating this procedure. The new coupling value is appended to the previous contents of the cell.
Navigation within the data table can be done with the keyboard arrow keys. If no data table is currently displayed, the arrow keys pan the spectrum and adjust vertical scale.
As of 12/8/06, new commands have been added that work with the data table and the Line List feature for contour plots. Highlight a cell containing a chemical shift, and type either HL or VL. A horizontal or vertical line is drawn on the contour plot at the corresponding chemical shift.
The table is NOT saved in the data file header when the file is saved, but can be saved as a separate text file. Right-click on any cell in the table to display the Edit dialog box, then click one of the buttons to save the file. Excel will import the comma-separated format. Either can be inserted into a Word document.
ID PPM Integral Mult J (Hz) Assignment 1 6.7 1H d 8.0 8 2 6.6 1H d 8.2 4 3 5.7 1H dm 9.9 3 4 5.3 1H dt 9.9, 2.7 5 5 3.8 3H s - 12
Instead of starting with a blank table, a table can be created from an existing peak list. First, select peaks (with PP or DP). Exit the 2-letter command mode (2F) and type
A table similar to the following is created.
ID PPM Mul Comment 1 66.4 2 59.1 3 56.4 4 46.6 5 43.1
The number of decimal places used for the chemical shift values can be set with
dt ppmdecimals n
where n is the number of decimal places desired. This must be done before chemical shift values are entered into the table.
As of 6/13/07, the contents of a data table can be placed into the clipboard in the format recommended by ACS for journal publication. There are 2 commands, for 1H and for 13C data. The commands must be entered in the non-2-letter command mode (2F). The data table must consist of the correct columns, in the correct order, or the command will either fail or yield nonsense. If some information is missing, it will be ignored.
For 1H output, the data table must consist of these columns, in this order, which is the default data table created by the DT command:
ID PPM Mult #Hs J Assign 1 6.67 d 1 8.7 8 2 3.85 s 3 15
dt hacs – outputs the above table to the clipboard as: 1H NMR: (399.8 MHz, CHLOROFORM-D) delta 6.67 (8, d, J = 8.7 Hz, 1H), 3.85 (15, s, 3H);
For 13C output, the data table must consists of these columns, in this order, which is the default data table created by the “dt getpeaks” command:
ID PPM Mul Comment 1 119.6 CH 2 112.9 q 3 91.2 CH2
dt cacs – outputs the above data table to the clipboard as: 13C NMR: (100.5 MHz, CHLOROFORM-D) delta 119.6 (CH), 112.9 (q), 91.2 (CH2);
Many of the Data Table operations can also be performed from the command line. To do this, you need to exit the 2-letter command mode (2F). Each command consists of DT followed by an argument.
Note that in counting rows and columns, start with 0, not 1.
dt cell n m text – set the contents of the cell row=n, column=m to “text“
dt export – to save the table to a text file
dt import – to read in an existing file (must be a tab-separated file)
dt show – display the table
dt noshow – hides the table, but doesn’t remove it
dt clear – remove the table
dt appendcolumn – adds a column to the right of the last column
dt addcolumn – adds a column to the right of the last column
dt appendrow – adds a row below the last row
dt addrow – adds a row below the last row
dt columnwidth n w – where n is the column number and w is the desired column width
dt deleterow n – deletes row number n
dt deletecolumn n – deletes column number n
dt insertcolumn n – insert before column number n; if n is not supplied, the new column is inserted before the first column
dt insertrow n – insert before row number n; if n is not supplied, the new row is inserted before the first row. Note that if a row is inserted, the ID column is not re-numbered.
dt ppmdecimals n – use n decimal places for chemical shift values
dt getpeaks – create a new table from an existing peak pick list
dt clip (or dt clipboard) – copies the current data table to the clipboard
dt hacs – copies the current data table information to the clipboard in ACS journal format for 1H data
dt cacs – copies the current data table information to the clipboard in ACS journal format for 13C data
Left mouse button click – select a cell into which the chemical shift or coupling value will be placed, using the cursor
Right mouse button click – select a cell for text editing
To insert that table into a Word doc, use the Insert/file menu item, and choose your previously saved .txt file. Then select that text and choose the Table/Convert…Table to Text menu item. You can then choose to edit the table, sort by the assignment or chemical shift column, rearrange the order of the columns, etc. To generate a listing of spectral data in the format used by journals, the table can be converted to text, specifying use of commas to separate text entries.
It may be helpful to put a drawing of the molecule, with atom numbering, onto the NUTS screen at the same time (with the MO command), although it can make the screen a tad busy. It may also be helpful to display gridlines on the screen (Ctrl-G) to make the table easier to read.
The font used for the data table is the same as for display of text from the Windows clipboard, and can be set with FC.
It is possible to set up a default table with desired columns, column headings, etc, using a macro. For example, the macro below creates this blank table, appropriate for a proton spectrum:
ID PPM Mul J Assignment 1 2 3 4 5 6 7
NUTSMacro DT setup for 1H ; turn off 2-letter command mode 2f ; create a blank table dt, ; add a few rows dt addrow, dt addrow, dt addrow, dt addrow, dt addrow, ; set 2 decimal places for chemical shift values dt ppmdecimals 2, ; set the width of the second column to 6 (remember to start at 0!) dt columnwidth 1 6, ; delete third column dt deletecolumn 2, ; set the heading for column 5 to "Assignment" dt cell 0 4 Assignment, ; return to 2-letter command mode 2n, endC:
The macro below creates this customized data table for 13
ID PPM Assignment 1 55.7 2 52.0 3 46.8 4 34.6 5 31.8 6 28.9 7 26.6 8 21.6
NUTSMacro DT setup for 13C ; generate PP or DP list first ; turn off 2-letter command mode 2f ; use one decimal place for 13C shifts dt ppmdecimals 1, ; create the table and load the peak list dt getpeaks, ; set width of first column to 6 (remember, start with 0!) dt columnwidth 0 6, ; delete the 3rd column dt deletecolumn 2, ; set the heading for the 3rd column to "Assignment" dt cell 0 2 Assignment, ; return to 2-letter command mode 2n, end
Last updated: 6/13/07