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Topics - djb17

1
Compound identification / Duplicate annotations from Compound Discoverer
Hi all,

I'm seeing a noticeable number duplicate annotations for the analytes generated from Compound Discoverer. Specifically, there are cases where the molecular weight are the same, but some (or all) of the retention times are different.

What is the best way of handling such cases during downstream analyses?

Thanks!
2
Vendor specific software / QC correction in Compound Discoverer (ThermoFisher)
Hello,

ThermoFisher's compound discoverer provides two different methods of correcting for drift using either linear or cubic spline regression.

I'm not too well versed in statistics and was wondering if someone could help me understand how this is done (especially cubic spline).

For example, what would be my coefficients (beta's) if I was using linear regression to correct for drift?

Thank you.
3
Mass spectrometry / Experimental design for multiple-batch study
Hi all,

I have been thinking about setting up an experiment with around 600 samples (3 batches of 200) with 3 different conditions. Would it be optimal to set up the batches such that the proportion of 3 different conditions are the same throughout the different batches?

Thank you.