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Data Table

DT — Data Table

This new feature allows the user to build a table of NMR data displayed on the screen.

The DT command creates a table displayed on the screen, into which can be entered shifts, couplings, assignments, comments, or other text information. The table can be copied to the clipboard, from which it can be pasted into a report or spreadsheet.

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.

A summary of DT commands can be found below. The commands are also available from the Tools/Data Table menu.

Some commands operate on a selected “cell” in the table. To select a cell, place the mouse cursor on the chosen cell and click once with the left mouse button. The selected cell is highlighted in red. A cell can also be selected using the cursor arrow keys on the keyboard.

To edit the text in a cell, click on the desired cell with the right mouse button*. The dialog box shown below is displayed allowing text to be entered.

The width of the current column can also be set. When the dialog box is closed, the cell just edited becomes the currently selected cell and is highlighted in red (or black, on the Mac). The currently selected cell can also be edited using the command DT edit, or from the Tools/Data Table menu. (* Users with a single-button mouse – hold down the control key while using the mouse button.)

Chemical shift or coupling data can be automatically placed 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, the chemical shift can be entered into the selected cell by typing 1 (1st dimension shift) on the keyboard. Note that any text that had been displayed in the selected cell is overwritten by this operation.

Similarly, for a 2D spectrum, the vertical dimension chemical shift can be transferred to the selected cell by holding down the left mouse button and typing 2.

It is possible to enter a chemical shift that is the average of 2 peaks, using the cursor in difference mode. 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. Type 1 to enter the average chemical shift, in ppm, into the chosen cell in the table.

Similarly, coupling values can be defined using the cursor in difference mode, and the frequency difference, in Hz, placed into the selected cell. 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 or J 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.

The table is NOT saved in the data file header when the file is saved, but can be saved as a separate text file. To copy the table (tab separated) into the clipboard, use the command DT copy (or DT clipboard), also available from the Tools/Data Table menu.

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

dt getpeaks

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.

Command Summary

Many of the Data Table operations can also be performed from the command line. Each command consists of DT followed by an argument.

dt cell n m textset the contents of the cell row=n, column=m to “text
dt show
– display the table
dt noshow – hides the table, but doesn’t remove it
dt clear – remove the table
dt append column – adds a column to the right of the last column
dt append row – 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 delete — clear text in current cell
dt delete row n
– deletes row number n
dt delete column n – deletes column number n
dt insert column n – insert before column number n; if n is not supplied, the new column is inserted before the first column
dt insert row 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 clipboard or dt copy – copies the current data table to the clipboard
dt font – to select the font for the table
dt edit – to edit the text of the selected cell
dt position x y — set the position of the table on the screen, where x and y are fractions of total screen size; (0,0) is the top left corner

Left mouse button click – select a cell

To insert the table into a Word doc, copy it to the clipboard, then paste into Word. 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 is possible to set up a default table with desired columns, column headings, etc, using a macro. For example, the macro below creates this customized data table from a 13C spectrum:

    13C      1H     Assign    146.3                   142.3                   133.6    130.9                   127.9                   119.6                   112.9
wxNUTS Macro ; first use PP to pick peaks ; set 1 decimal place for chemical shift values dt ppmdecimals 1,  dt getpeaks,  dt delete column 1,  ; set the heading for columns dt cell 1 1 13C, dt cell 1 2 1H, dt cell 1 3 Assign,

Last updated: 2/26/08