Issue 731: Varying small molecule implementations of .MSP format aren't handled well by Skyline

Status:closed
Assigned To:Guest
Type:Defect
Area:Skyline
Priority:3
Milestone:4.3
Opened:2020-05-20 09:41 by Brian Pratt
Changed:2023-05-03 16:35 by Brian Pratt
Resolved:2023-05-03 16:35 by Brian Pratt
Resolution:Fixed
Closed:2023-05-03 16:35 by Brian Pratt
2020-05-20 09:41 Brian Pratt
Title»Varying small molecule implementations of .MSP format aren't handled well by Skyline
Assigned ToGuest»Brian Pratt
Type»Defect
Area»Skyline
Priority»3
Per https://skyline.ms/announcements/home/support/thread.view?rowId=46784

..."Wanted to import .msp spectral libraries from:
https://mona.fiehnlab.ucdavis.edu/downloads
https://minedatabase.mcs.anl.gov/#/download
http://prime.psc.riken.jp/compms/msdial/main.html#MSP

.msp import works for HMDB, MoNA and ReSpect but NOT for GNPS, Fiehn HILIC and LipidBlast (throws an error message, see example attached) from https://mona.fiehnlab.ucdavis.edu/downloads

Spectral library import from
https://minedatabase.mcs.anl.gov/#/download
http://prime.psc.riken.jp/compms/msdial/main.html#MSP
does not work at all, i.e. shows zero molecules after import"...

2023-05-03 16:35 Brian Pratt
resolve as Fixed
Statusopen»resolved
fixed 6/19/2020 in commit 126e51e0caf249b0e1aaf3eda69f05e88d15a2b2

* Skyline: support for even more .MSP formatting variants in small moleā€¦ (#1122)

* Skyline: support for even more .MSP formatting variants in small molecule spectral libraries, from various sources including MoNA and MINE
Make keyword matches case insensitive
Support nonstandard chemical formula formatting
Ignore peaks with zero intensity (some examples had tens of thousands per precursor)

Resolves Issue 731: "Varying small molecule implementations of .MSP format aren't handled well by Skyline" as reported in https://skyline.ms/announcements/home/support/thread.view?rowId=46784

reported by user Thomas Stoll

2023-05-03 16:35 Brian Pratt
close
Statusresolved»closed
Assigned ToBrian Pratt»Guest