University of Ottawa NMR Facility Web Site

Please feel free to make suggestions for future posts by emailing Glenn Facey.

Friday, April 4, 2008

Getting ASCII Data from TOPSPIN

People often want to have an ascii file representing there NMR spectrum which can easily be imported into a spreadsheet or other program. This is easily done in Bruker's TOPSPIN program by following the steps below.
1. Display the region of the spectrum in which you are interested.
2. Right click inside the window containing the NMR spectrum.
3. Click Display Region to... from the sub-menu.
4. Highlight the checkbox, A text file for use with other programs and click the OK button.
5. Enter the desired file name and destination directory in the Please specify destination box and then click the OK button.

Your file should look something like the following:

# File created = Friday, April 4, 2008 11:33:45 AM EDT
# Data set = glenn_carborane 1 1 c:\av500data guest
# Spectral Region:
# LEFT = 4.2933867137891 ppm. RIGHT = 0.0599077215877548 ppm.
# SIZE = 18650 ( = number of points)
# In the following ordering is from the 'left' to the 'right' limits!
# Lines beginning with '#' must be considered as comment lines.

The y values (intensities) are contained in the data column. This file is easily imported into any spreadsheet. The information in the header (i.e. the chemical shift limits and the total number of points) will allow the easy preparation of the x (i.e. chemical shift) data column.

No comments: