CCS libraries and scoring for IM-MS December 20, 2021, 07:45:00 AM Dear Hiroshi and MS-DIAL team,I am using MS-DIAL 4.70 for LC-IM-QTOF data (Agilent and Waters, both operating in DIA mode) in a metabolomics/small molecules context. So far, I used CCS information "offline" for checking annotations using e.g. references from the CCS Compendium or in-house databases.This was working fine for me, but I recently tried using the CCS text libraries distributed via your website.MS-DIAL starts the process, but instead of running an analyis and showing the results, the process is interupted after a few seconds and I end up in the method window again (but without an error-message).The text library was downloaded from the MS-DIAL website and was not changed.Additionally, I tried different combinations of ticking "use CCS for scoring", "use CCS for filtering" and nothing in the IM-settings window, but this didn't change the observation. Is this a known issue and if yes: how can I work around it?I really appreciate your work and think that the CCS library option would be a great additional feature!Additionally, it would be great to have the option to set tolerances for CCS in % rather than absolute values.At least in the IM-MS context, tolerances are usually set in relative terms and tolerances can differ between different instrument classes (e.g. <+-1% for DT or <+- 2% for TW instruments).Thank you very much in advance and best regards,Max Quote Selected
Re: CCS libraries and scoring for IM-MS Reply #1 – December 21, 2021, 11:11:05 AM Hi Max,Are you working with Waters IMS data? I am really interested in how to process Water IMS data with MS-DIAL. Do you acquire your data with the UNIFI software?Best,QizhiSu Quote Selected
Re: CCS libraries and scoring for IM-MS Reply #2 – December 21, 2021, 11:27:10 AM Dear QizhiSu,The process was quite straight forward.Data was acquired on a Synapt G2-S HDMS and using MassLynx software. I converted .raw data to .ibf using MS-DIAL's ibf-converter and used .ibf files for the analysis. Only calibration was performed using DriftScope.I am not sure if this was the answer to your question though?Best regards, Max Quote Selected
Re: CCS libraries and scoring for IM-MS Reply #3 – December 21, 2021, 11:33:25 AM Great, I thought .RAW format does not support IMS data. We are using VION with the UNIFI software. However, we cannot convert the IMS containing data into .RAW format. Maybe I can try again. Thanks for your tips.Merry Christmas!QizhiSu Quote Selected