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Messages - brsroberts

1
MS-DIAL / lipid Cer question
I've noticed something strange happen for certain Cer lipids using the built in lipid msp.  A ceramide is originally listed as Cer 68:5|(side chain info).  After I go into the peak spot viewer and select the "A confidence" for the exact same side chain information listed on the main page of the GUI, the name on the main page in now listed as Cer 68:6|(side chain info).  The combined chain length increased by one even though the selected side chain information is the same.  This also seems to happen to when I select a different side chain that adds up the same amount.  I'm using version 4.48.  I've attached two images as an example of what I'm seeing. 
3
MS-DIAL / in silico side chain problem (TGs)
I've noticed an issue with the side chains for the insilico TGs.  As can be seen in the screen shots below, the first three compounds that show up have different side chains but show the exact same MS/MS fragments.  This issue seems to repeat every three compounds (groups of three).  This issue is not present every time, but fairly often.  This is with version 4.38.
5
MS-DIAL / identification error
Just wanted to report a bug I found while doing positive lipidomics. 

As can be seen by the images attached, MS-dial is reporting the same SM with two different m/z values but the same adduct.  It looks like one of them is actually 2O (Sphingomyelin) while the other should be labeled as 3O (the Oxidized sphingomyelin).  The 3O annotation does show up when I look using the compound search button.  But it is being reported as 2O on the main page of the GUI and in the export sheet.

8
MS-DIAL / Update adduct when different feature is chosen in compound search page
I've noticed when I am in the compound search page and I hit the "A:Confidence" button to update the library match that I think is better than the one MS-Dial selected, the adduct species does not update on the main page of the gui to reflect the library match that I chose.  I was wondering if this could be updated to match my new selection?  Could the adduct species also be included in one of the columns in the compound search page?  I would find this information helpful in selecting the best match. 
9
MS-DIAL / MSMS match main page feature does not show up in compound search list
I've noticed when using both metabolomics and lipidomics msp that several times per set, the feature that shows up on the main gui page when I have a feature annotated by MSMS will not show up in the list of possible features when I click the compound search button. 





As hopefully can be seen from these screen shots, the compound that shows up in the main page of the gui is PE P-33:1|PI P-16:0_17:1, but this compound does not show up as one of the matched options in the compound search page.  Only PE O compounds show up. 

I just wanted to report this issue.  I've seen it in past versions and am seeing it in the current version 4.12 as well.