Paperless NMR Data Distribution
Time and paper can be saved by the NMR facility by sending data back to its customers electronically. The key to gaining customer acceptance of this is making data viewing easy for the customer. A Windows computer can be set up to launch NUTS and load the spectrum when the user clicks on the file. NUTS can now email a file, making this even easier for the NMR facility.
NUTS must be installed on the customer’s computer or on a server to which (s)he has access. The file extension must be Associated with the NUTS program on the customer’s computer. This is done from the Windows Explorer by clicking on the file to select it, and then choosing Open With from the File menu. This lets you specify the application which will be used to open this type of file. The same thing can be done from most file managers, by selecting Associate under the File menu. Now, when the user clicks on a file with this associated file extension, NUTS is launched and the data loaded. (Of course, this requires that all NMR files have the same file extension.)
NUTS can be customized to automatically display the data in different ways, depending on the customer’s preference. Customization can be done using the nuts.ini file and by creating an “auto-exec” macro, which is always run when NUTS is started. For example, let’s say the NMR facility processes the data, including defining integrals and picking peaks. The file is saved and emailed to the customer. The customer’s copy of NUTS has been customized to run the following auto-exec macro:
NUTSMacro for data display
; read the file “tailer”
; display integrals
; display peak labels
; define zoom limits
set zof1ppm 12
set zof2ppm 0
When the customer clicks on the icon for the attached file in his email message, NUTS is launched, the spectrum loaded and displayed 12-0ppm with integrals and peak labels. (S)he is then free to examine, plot, etc.
The NMR facility may prefer to send data directly from the spectrometer, rather than from a PC running NUTS. This is complicated by the fact that most modern spectrometers do not save data as a single file, but rather as a directory containing multiple files and even multiple subdirectories. A simple solution may be to export the data in JCAMP format, and email that single file to the customer. The customer can Associate the JCAMP file extension with NUTS, and the file will be automatically imported and displayed when the customer clicks on the file name or icon, as above.
NUTS can also be launched from a command line. The arguments on the command line specify a data file to open, a macro to be run, and/or a specific nuts.ini file to be used.
To start NUTS and load a specific file,
where the filename must be specified with its complete path.
It is also possible to specify a macro to run on startup, with the command
NUTS will run file.mac when it starts. Macro files CANNOT be in the NUTS root directory. If no path is given, the macro is assumed to be in the NUTS\MAC directory.
To specify an alternate nuts.ini file to be used by NUTS for this session,
Any argument other than a nuts.ini or macro will be used by NUTS as a filename to be opened on startup.
Last updated 5/29/02