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XCMS Online / process UHPLC-QTRAP data
I wish to acquire UHPLC-QTRAP data in scan mode and use XCMS online to process them. I have selected HPLC-single quad as a starting point, but I need to adapt some parameters since UHPLC is to be used (10min gradient). From the pre-defined parameters, I am tempted to change:
1. Feature detection>FWHM, 3-6 sec
2. Feature detection>Step at 0.1or a bit more?
3. Retention time correction>Initial grouping:bw, 3-6?
4. Alignment>bw, 2-4 sec?
All the other parameters would remain unchanged. Does it look acceptable?
And a last question: can XCMS online deal with both centroid and profile data or one is better than the other? I guess if a step window of 0.1 Da is used, centroid would be better?
Thanks for your help,
Best regards