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)
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Received on Tue Nov 25 2025 - 07:25:13 MST