SUMMARY

To get up to date with the latest software running the Avance Neo consoles, the Topspin software on 500-3 has been upgraded from version 4.2.0 to 4.4.1. Further, we’re taking advantage of the opportunity to add “automatic queuing” (obviating the need for the “qu” command), add a new button to the interface for superior phasing and baseline correction (apbk), and change the layout slightly to focus it more on our needs. These changes are being done in part to prepare 500-3 for part-time solids NMR. 600-1 will soon undergo a similar Topspin and environment upgrade. These upgrades only affect 500-3 and 600-1 because they are the only spectrometers supported by Topspin v.4.

Motivation

When our Bruker engineer re-installed our freshly-repaired solids NMR probe for 500-3, he advised us to upgrade our Topspin software to version 4.4.1, the latest available for running spectrometers. He indicated 4.4.1 would especially help up with solids NMR, based on the experiences of different sites encountered by him and his field engineer colleagues.

Our original plan was to have people running solids use 4.4.1, but people running solution NMR would continue running 4.2.0. After some trials, we found that switching between systems was difficult – each time a different version is started, the operating system inside the console has to be switched out, which time and risks errors. To provide a consistent and robust experience, we need to have all users of 500-3 on 4.4.1.

New Feature: Automatic Queuing

With this changeover, it is a good time to try a Topspin feature we have not implemented before: automatic queuing of acquisition commands. With out new 4.4.1 configuration, appropriate commands are automatically queued into the spooler as if they had been submitted with the “qu” command. This should be convenient and may help with the problem of getting computer processes hung up when someone starts a new process before the previous one had finished.

FEEDBACK NEEDED: There are pluses and minuses to this setting. Please let me know if this presents new problems for you and whether you think it is worth working around those problems.

Minor Bruker UI Difference

Bruker has summarized the key differences of version 4.4.1 with previous versions on THIS PAGE.
They’re mostly bug fixes and such, which is really our primary reason for upgrading. There are a couple of differences with the user interface (UI) you may notice.

“Topshim…TUNE…Before” is gone now. For several years, the option of fine-tuning the shims with the “TUNE” method *before* running topshim has appeared to be an option in the Topshim graphical user interface (GUI), but didn’t work. They removed it from the Topspin code, but kept it in the UI, which was weird. In 4.4.1, the topshim GUI only has an *after* choice for the TUNE method, indicating you can have the lock-level-based method adjust your X, Y, XZ, and YZ shims *after* running topshim (or alone if you check the “only” box).

Various Custom UI Changes

Upgrading the software so that it works for everyone’s account requires modification of certain preference files in all users’ accounts. This provides an opportunity to tweak the user interface defaults for everyone, eliminating unwanted elements and adding new useful tools.

NEW TOOL: “apbk” button

One of Bruker’s highlighted improvements in 4.4.1 is its revamped command “apbk”, which now uses a proprietary neural net to perform a combination of automatic phasing and baseline correction. It works really well! In the new interface, I added a user-defined button labeled “apbk” that executes this command, The regular user-defined buttons (Topshim GUI, Autophase, and Baseline) are still there.

NEW SPECTRUM TAB ARRANGEMENT

Every spectrum presents a series of tabs at its top – “Spectrum”, “Acqupars”, Procpars”, etc. In this upgrade, we’ve taken the opportunity to revamp which tabs are presented and provide a new order that should make a little more sense to the practicing chemist than Bruker’s default:Compered to the default arrangement in 4.2.0 (below), you can see that the Structure and Plot tabs have been removed and the others have been reordered. The new scheme aligns a little better with the order in which the chemist needs to access them (in my opinion). Let’s try this for a while. If it causes problems, we change it back.

No MAS, AutoDiagnose in Acquisition Status Bar for Liquids

On 500-3, the Magic Angle Spinning portion of the Acquisition Status bar was visible to all solution NMR users, which was a problem. It’s irrelevant for liquids users, and trying to control MAS without a solids probe installed could cause trouble. Better to eliminate it.

The new configuration of the Acquisition Status bar for solution NMR is pared down to include just the items that are relevant:

CAUTIONARY NOTE

Initial tests showed that 441 has some problems recognizing newly-edited text in the Title tab of a spectrum. Previously, if you wanted to edit the title/comment of an existing spectrum, you’d go to the TITLE tab of the spectrum, edit the text, then click the “Save” or “Save as … title” button, and it would then appear in the upper-left corner of the spectrum display. In testing, the title did not appear there immediately, nor did it appear in the data browser area. One way of getting it to work, at least sometimes, was to “sync” the data browser, forcing it to syncronize the files on the disc with the listing in the data browser. This is accomplished by right-clicking in the data browser, and selecting “Sync with file system”.

FEEDBACK NEEDED

If you encounter anything strange that impedes your ability to acquire or process data, please let me know. Sometimes improvements in one part of the software may unexpectedly cause problems in another. I’m very interested in identifying new difficulties and developing solutions to address them.