Issue 783: small molecule transition list reader should be more tolerant of missing values for InChIKey etc, and should explain properly when it rejects a mismatch

issues
Status:open
Assigned To:Brian Pratt
Type:Defect
Area:Skyline
Priority:3
Milestone: 
Opened:2021-04-01 by Brian Pratt
Changed:2021-04-01 by Brian Pratt
Resolved:
Resolution:
Closed:
2021-04-01 Brian Pratt
Title»small molecule transition list reader should be more tolerant of missing values for InChIKey etc, and should explain properly when it rejects a mismatch
Assigned To»Brian Pratt
Type»Defect
Area»Skyline
Priority»3
From a March 29 2021 email thread Brian Pratt <-> Lisa Anderson

Hi Brian,

Here is the .sky.zip and .csv of the transition list. I am trying to insert heavy 13C transitions and am getting an error.

Thanks!

Lisa Anderson

----

There are a couple of issues here - although the biggest issue is that Skyline is doing a poor job of showing what they are.

A couple of light edits (attached) and the file can be copy+pasted from Excel right into the Targets window.

It's just about inconsistent use and non-use of InChiKey identifiers. Skyline should really be more tolerant of that if there's not a direct conflict, and should do a better job of explaining why it's unhappy.

Best,

Brian
 
 20210319_Radha_Analytes_panorama_mt_LA_13C-for-skyline.csv
 EDITED_20210319_Radha_Analytes_panorama_mt_LA_13C-for-skyline.csv
 20210319_Radha_Agilent_QQQ_MT_20210325-LA_13C.sky.zip