HI Ken et.al
I know that advertising products is not what this forum is for, but this is
what our autocalibrate is for. On a schedule but not interfering with on-going
measurements it puts a 2mM sucrose sample in the magnet and runs a few tests.
One of them is shimming and determining the resolution and line shape, but
also pulse calibration and more. It alerts the user when things stray to far.
So it is up to every one to come up with a equivalent free solution.
The use of one sample eliminates the influence of sample preparation and more
from the process .
This can also be called OQ/PQ or daily check and so on.
With best regards
Clemens
On 11/25/2025 11:00 AM, Fulton, Luke via groups.io wrote:
Hi Ken,
General operating procedures in most academic labs would conflict with this.
In line with Geoff's comments, 99 out of 100 times shimming complaints arise
from sample conditions rather than degrading shim settings. Cutting through
the noise with that as your daily experience sounds daunting.
However! You could do exactly that if you're willing to adopt a standard
industry lab practice at your facility.
Anyone working under cGMP/GLP has to satisfy SOPs mandating recurring checks
on instrument condition. The simplest way to do that is to run a simple PROTON
and confirm it passes whatever decided specifications the lab demands, which
clever scripting technically can automate. Assuming the magnet also has a
sample changer and automation software running, you schedule a (preferably
daily) recurring measurement. Early morning say between 3am-5am is preferable
to minimize vibrational activity throughout the building. Then, just use one
of your flame-sealed standard tubes to solve the sample quality problem. From
there you're free to explore the shim monitoring idea with fewer headaches.
The main issue I see is that fixed experiment scheduling can conflict with
long measurements running overnight, so many labs might be unwilling to
try it out.
Kind regards,
Luke
Luke Fulton, PhD
CHEM BLDG R003
NMR Core Facility Director
Unit 3060
COR2E & Department of Chemistry
N Eagleville Road
University of Connecticut
Storrs, CT 06279
email: fko24003_at_uconn.edu<mailto:fko24003_at_uconn.edu>
(alias): luke.fulton_at_uconn.edu<mailto:luke.fulton_at_uconn.edu>
mobile: (603) 953-5275
Office: (860) 486-4069
________________________________
From: main_at_ammrl.groups.io on behalf of Akien, Geoffrey via groups.io
> Sent: Tuesday, November 25, 2025 10:24 AM
> To: main_at_ammrl.groups.io
> Subject: Re: [AMMRL] NMR scripting idea - seeking feasibility opinions...
Hi Ken,
I can see the motivation for this, but I think Garbage In Garbage Out applies
for this one, in the sense that you can’t practically control for
sample quality. You’d have to have a way of ignoring results when
your solvent peak isn’t resolved, proper handling of multiplets and
JHD couplings, and then have a way of handling the many false positive when
the lineshape is poor because users have floating solids, incomplete mixing,
scratched tubes etc. etc.
True, you might be able to detect gross changes from cracked inserts or
something like that, but usually you’ll hear from users about that
one pretty fast as it should be obvious even for non-experts.
Degradation of 3D shims is going to be more of a gradual process, and I’d
question whether you’d be able to reliably pull that out of the noise.
The most robust data is always going to be from a validated and reproducible test
sample e.g. sucrose, which is presumably why the Bruker AutoCalibrate system
relies on a particular version of this.
Thanks
Geoff
> From: main_at_ammrl.groups.io On Behalf Of Kenneth Sharp-Knott via groups.io
> Sent: 25 November 2025 15:06
> To: main_at_ammrl.groups.io
> Subject: [External] [AMMRL] NMR scripting idea - seeking feasibility opinions...
Hello everyone, I've brainstormed an idea and wondering if we have reached
the point were technology might make this a possibility.
The VT NMR facility uses LOGS as our data management solution which is
integrated with MNova via MHub. Now that MNova and LOGS both have a Python
suite, I wonder if a 'shim maintenance script' might be feasible.
Essentially, LOGS already knows the selected solvent and with MHub, MNova
could screen each sample, identify the solvent peak, and check the lineshape.
When it observes tailing, splitting, etc, it could send an email or possibly
put a flag in LOGS alerting the facility staff to check the probe for
contamination or a touch up on the 3d shims.
Curious if anyone has thoughts on this.
Thanks
Ken Sharp-Knott
Manager of Analytical Services and the NMR Facility
Department of Chemistry
Virginia Tech
(540)267-6502 (Cell)
(540)231-0885 (Office)
--
==========================
==========================
====================
Clemens Anklin Ph.D. Vice President
Bruker BioSpin NMR Applications & Training
15 Fortune Drive NEW Phone: 978-313-5NMR(5667)
Billerica MA 01821 bluesky: _at_canklin.bsky.social
web: http://www.bruker.com
e-mail: clemens.anklin_at_bruker.com
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Received on Tue Nov 25 2025 - 09:55:19 MST