Hi Ken,
The LC-NMR experiments work reasonably well in automation, but some of the
options and switches are not necessarily obvious at first look. The kinetics
parameter sets (K_*) and CMC_WET also make use of the LC-NMR automation
machinery if you prefer those.
L30 is the parameter to tell the automation programs how many peaks you want
to suppress, and it will run a short scout spectrum to identify those
frequencies for you. No need to manually specify solvent regions interactively.
You can manipulate what it selects by restricting the range with F1P/F2P and
exclusion regions with CNST30, although in practice I've not found those
options useful.
I used to give users the option to adjust L30 themselves in the drop-down list,
but any extra clicking tends to put off users. I got more traction by giving
users parameter sets ending ".1", ".2", .".3" so they only have to click the
once.
You also now have the option to use the AU program "multisupp", which appeared
in 3.6.0 and at least 4.2.0. It got dedicated parameter sets MULTISUPP and
MULTISUPPDC in 4.4.0 if that's something you want to play with. I am fairly
sure it can be used in earlier versions of TopSpin if that's you've got,
although obviously YMMV.
Thanks
Geoff
> From: main_at_ammrl.groups.io On Behalf Of Kenneth Sharp-Knott via groups.io
> Sent: 03 June 2025 18:21
> To: ammrl_at_groups.io
> Subject: [External] [AMMRL] Multiple Solvent Suppression in ICON (or without)
We have been told that Multiple Solvent Suppression should be possible in
automation and were directed at the LC-NMR manual. The manual does refer to
performing these experiments in automation, but I have not been successful.
Hoping that someone here has been able to get this to work.
We would like to suppress at least 3 peaks. Procedurally, you would first
run a proton, integrate targets peaks and save a .reg file and then run the
solvent suppression. There are two variations - a MULTIPRESAT and a LC1DC
WGPPS parameter sets. Both use noesy shaped pulses. I haven't been successful
with either from within ICON or without. They rely on an au program au_lc1d.
I did get it to work in topspin using an older wet1dc program.
One issue seems to be that while I define one set of frequencies in the .reg
file, it chooses a 3rd peak I didn't select as shown in the image below.
Ken Sharp-Knott
Manager of Analytical Services and the NMR Facility
Department of Chemistry
Virginia Tech
(540)267-6502 (Cell)
(540)231-0885 (Office)
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Received on Wed Jun 04 2025 - 07:16:30 MST