Dear Scott,

I am not quite sure that I understand your problem correctly, but:

In IconNMR configuration you have in the Lock/Shim section in the "Solvent/Probe Dependencies" the possibility to define solvent dependent shim and lock protocols. If you want use non deuterated solvent(s) you have define these as new solvents (edsolv). I think you will then be able to select these newly defind solvents to tell IcoNMR that it should not try to lock these solvents.....

As said....I am not quite sure whether this may help you. Let me know!

Kind regards

Alfred

Alfred Ross I haven't tried that approach yet, but that may work.

For clarification, my question arises from following the instructions in the S.I. of the article referenced above. They leave the solvent as CDCl3 and globally enable the lock/shim controls within iconNMR; they then have the user type in a command for shimming in the shim control panel in iconNMR (e.g., topshim convcomp 1h lockoff o1p=4.34 selwid=0.5) where the user has to look up o1p from a table. In my experience, users are going to make mistakes typing in that much or they'll misread the table, etc. I was hoping to replicate this approach as closely as possible by using virtual parameter sets, but if I can add a bunch of protonated solvents to the solvent list and have it essentially performs this command that will allow the students to select the protonated solvent instead of typing in that long mess. I'll give this a try.

Dear Scott.....thanks for your reply - what comes to my mind:

• you can use topshim for protonated solvents - here the command to be added in IconNMR is "topshim 1h lockoff o1p=xx selwid=yy". The latter two identifiers define the chemical shift of the carrier in ppm and selwid defines the bandwidth of the selective pulse used in this case (also in ppm - I typically use 0.5). These two ONLY have to be used if you use solvents with more than one signal.
• I do not know what will happen if the spectrometer was locked to another deuterated solvent prior of the protonated one if you follow "my" approach. Maybe all chemical shifts will be off. But this can be corrected later on.

Good luck and regards from Basel

Alfred

Eric Johnson at Bruker stepped me through the best approach for this. It's basically Alfred Ross 's answer with a couple things added:

1) (optional) Use edsolv and tell it to reveal hidden solvents. A few protonated solvents are already defined. I edited those so they were no longer hidden. I then went ahead and defined the other protonated solvents from the table in this article. (Note, you have to close and re-open TopSpin after doing this or else iconnmr gets really confused). Note: you don't need to define new solvents, it turns out you can just use "None" for everything, but if you want the solvent info stored in the acquisition parameters, you can define a pile of commonly used protonated solvents.

2) Copy the /exp/stan/nmr/au/src/lctshim script into /exp/stan/nmr/au/src/user/lctshim.ecj and edit this file

-add a block for None to ensure 1H shimming works (just after the default protonated solvent blocks)

-note: I include "convcomp" because I have a cryoprobe (and I added convcomp to all the pre-defined protonated solvents, as well)

if( !strcmp(SolventSet,"None") )

{

strcat(TSCommand," 1h convcomp ss");

F1P = 11.0;

F2P = -1.0;

SolventSearch = 1;

}

-(optional) add similar blocks for any user defined solvents (replacing None with whatever solvent name you chose and setting the expected ppm range to ±1.5 ppm to the expected value)

-be sure to compile this script after editing it (use edau and then choose the user lctshim.ecj and compile it)

3) Now, as Alfred suggested, I can use the lock/shim section in the Solvent/Probe dependency page. All the un-hidden protonated solvents are now here (and any that defined). I put my default shim file for each solvent, set the lock to LOCK-OFF and, most importantly, set the shim command to XAU lctshim.ecj

4) To avoid geting errors about no scaling reference found, go to /exp/stan/nmr/lists/scl/ and copy 1H.CDCL3 to 1H.None and 13C.CDCL3 to 13C.None and edit those so they just search the entire range (e.g., 11 to -1 and 250 to -10).

(optional) You can similarly copy these for any user defined solvents and give it a specific range to search or have it search the entire ppm window like you do for None.

With these changes, it works beautifully without needed to give "edit lock/shim" access to the users.

Again, the simplest approach is to just fix "None" in lctshim.ecj and in the lists/ecl/ dir and use None for any protonated solvent. That avoids all the other stuff related to custom solvents.