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Problem extracting pressure information in Panorama for SST

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Problem extracting pressure information in Panorama for SST David P  2024-06-28 07:58
 

Hi All,

I have posted the below message on the Panorama support page, but Josh has got back to me and suggested posting to Skyline support instead, with an example of a raw data file, as he thinks its an issue with importing the pressure trace in Skyline.

As an extra piece of information, the data is acquired from an Acquity UPLC (sample manager, solvent manager and column manager) attached to a Xevo ToF instrument. Acquisition computer was running Windows 7, with Masslynx 4.1.

Thanks,
David

Original post to Panorama support:
Hi all,
I am new to Skyline / Panorama (it was recommended by a collaborator), but ultimately the goal is to use it for monitoring system suitability data on a variety of instruments, mainly Waters QToF instruments, but eventually our triple quad, and maybe UV instruments too if it is possible to get that to work, but it is not high priority at the moment.
So far I have just been using our Xevo ToF instrument to acquire some test SST data (we work with small molecules), and have used Skyline (in molecules configuration) on the instrument computer to get a quick overview of the data, and then Panorama to have a more detailed look once the data is backed up to a server and can be accessed online. In both cases I have been using AutoQC to import the data, to make it as automated as possible.
I have to say I have been quite impressed with what I have seen so far, and think this could be a really useful solution for us to take our SST use to another level, and make it more proactive rather than being used for troubleshooting when things look wrong....
However, I was really hoping that I would be able to also use the column backpressure as one of my SST criteria, and it seems that I should be able to do that from what I have read. Unfortunately, when I follow the instructions how to add a new or custom QC parameter, Panorama says that there are no traces found. If I look in Masslynx I can clearly see the pressure traces, so the UPLC SST method is correctly recording the pressure (and some other parameters) as I asked it to, but this doesn't seem be getting into the Skyline or Panorama files....
Is there some trick or setting somewhere that I am missing so that the pressure traces are also loaded? Or is there a known problem with importing this data from a Waters .raw file?
Any suggestions would be gratefully received... I feel I am probably doing something wrong, but I have no idea what it is....!
Thanks,
David
 
 
Matt Chambers responded:  2024-06-28 09:03

Have you tried with Skyline-daily? Waters pressure and flow rate chromatogram support was added in December, after the last main Skyline release. I was able to see a lot of analog traces in that file:
System Pressure
A
Primary A
Accumulator A
Primary B
Accumulator B
Sample Temp
Room Temp

Only the "System Pressure" one will show up in Skyline though. We may add support for the temperature ones later, but what are the other traces?
 
David P responded:  2024-07-01 03:10

Hi Matt,

Thanks for looking into it.

Yes, I had previously tried Skyline Daily, but couldn't find any analog traces anywhere in Skyline, and as I couldn't find them in Panorama either I assumed they weren't being imported.

After your reply, I have now tried again, just importing the single file that I shared before, and I have now found the System Pressure trace under View->Transitions->QC. However, when I take this file into Panorama, it still says that there are no other traces available. Should I post this back under my Panorama support post now...? I have included the skyline daily file with the single raw file imported.

As for your question about the other traces:
The other traces (Primary & Accumulator A&B) are the individual pressure traces for each of the pump heads. They are not so important for what I want to do with SST and Skyline/Panorama, but it is really useful to have the traces recorded for troubleshooting purposes if we have weird retention times, or backpressure problems. For example, you can clearly see if there was a check valve problem, and which one it is likely to be by looking at the individual primary and accumulator traces, as you can see the individual piston pushes in each of the pump heads.

I think trace "A" is just the set composition of mobile phase A in the gradient from the method, so you can easily check that the gradient was what it should have been. Sometimes methods get modified accidentally, so it is nice to see that the gradient that was actually run is correct. Again, not really necessary for the Skyline/Panorama, but more for double checking via Masslynx.

The sample temp trace is also not so important for the SST monitoring, but if possible it would be nice to have the room temp traces available in Skyline / Panorama, as in some of our labs we do have more temperature variation than we would like and it would be nice to be able to track that and see whether it impacts the SST outputs...

Thanks,
Dave