The function you’re looking for is
io_writelcmraw in the
inputOutput folder. It’s useful to add a 0 ppm reference singlet before, as shown in the
Once you have a folder full of
.RAW files (one for each metabolite), you need to move them all to the machine that has LCModel on it, because you’re going to need the
MakeBasis function coming with LCModel.
The command will look something like
$HOME/.lcmodel/bin/makebasis < makebasis.in
(see Section 8.6 of the LCModel manual for details)
Here, you need to provide the
makebasis.in file, which is described in detail in the LCModel manual as well - it contains the paths to the
.RAW files, as well as basic information about the sequence (sequence name, metabolite names, echo time, dwell time, field strength, number of points etc.). I have attached an example
makebasis.in file that I’ve used a while ago to create a 35-ms PRESS basis set:
makebasis.txt (2.1 KB)
(download and rename to
makebasis.in - the forum software doesn’t let me upload
Note that every single line of the
makebasis.in file has a leading space character (this has thrown me off greatly before, so make sure you have them in there).
Hope this helps! Let me know if you get stuck.