Agilent (GC) MS (Single Quad) data import / processing

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Agilent (GC) MS (Single Quad) data import / processing j d bleeker  2025-03-04 05:41
 

Dear reader,

For a while now, we have been able to process data from the raw .D file format which is used by Agilent Masshunter (Chemstation). I have been using a common fragment ion for our standard instrument performance test, data which we then tunnel to Panorama to plot the outome of each injection. We use pretty standard/basic alkane mixture for this, so far this did not give us any troubles. however, lately we have been thinking about adding an additional layer of confidence, and ease of use with regards to retention shifts whenever a new column is installed. (or during overtime deterioration of column resolution). We have the option to add the molecular [M+]+ peak (obtained through electron impact ionization).

However, here's where I find myself at a "dead-end". The previous method seems to be able to still process data files, but the newer one... you see something is imported from each datafile, but then nothing really happens, nothing is shown or can be send to Panorama. I have added the Skyline method in the .zip. I generated it via the file->share option in Skyline.

The two Excel files are the transition lists I have been trying to import and use.

Skyline version: (64-bit) 20.2.0.343 (a7a9e8c4f)

As there a at least two relevant questions about this in the past I have been trying the suggest approach, which, unfortunately was unsuccesful so far.

Would this still be a conversion issue/skyline unable to read its MS1 data? Which originates from EI? Curious to find out what might be the solution to my issue/question.

Thank-you in advance for your time and effort.

Kind regards,
Jurre

 
 
Nick Shulman responded:  2025-03-04 10:45
I think I would need to see a few of your .d folders in order to figure out why some of your molecules have no chromatograms.
Files which are less than 50MB can be attached to these support requests. You can always upload larger files here:
https://skyline.ms/files.url

Skyline does discard chromatograms which do not overlap with the Explicit Retention Time.
Is there a reason that you are using such an old version of Skyline? The latest released version of Skyline is 24.1. One improvement in Skyline 24.1 is that it will output a message if chromatograms are being discarded because they do not overlap with the Explicit Retention Time.
-- Nick
 
j d bleeker responded:  2025-03-05 05:58
Hello Nick,

Thank-you for your quick reply. I have added two datafiles (.d).

The reason we are still running an older version of Skyline is mainly due to sticking to a working setup, it is on our list to update, however... zero priority so far, maybe we should consider doing this seen your comment. Definitely something I will bring to the attention of my colleagues.

Thank-you in advance for your time and effort.

Kind regards,
Jurre
 
j d bleeker responded:  2025-03-05 06:01
What just popped to mind hitting "Submit" could it be the fact the TIC is a summation of a select ion monitoring / full scan signal?