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XCMS Online / Metlin hits
I just started playing with some urine samples and try to create an easier workflow between XCMS-online/Metlin/MassTrix.
Some Qs I've collected:
1. Does the metlin compound search in XCMS-online take in account the spectra and any detected isotopes?
2. If 1 is false, then it means that when I search Metlin (I do a 500 compound batch) based on the m/z from diffreport and under the same parameters I'm supposed to find exactly the same hits?
3. Following 2, Wouldn't it be logical to omit any C13 isotopes from my metlin batch search (hence include only [M] and non-isotopic m/z)?
4. I'm importing the results tsv file to excel, and find it time-consuming to manually parse the metlin hits column, which includes 4 fields for each hit (dppm::name::adduct::id ). for example:
2::2-Acetolactic acid::M-H:: 293|2::3-hydroxy-3-methyl-2-oxo-Butyric acid::M-H:: 3253|2::Glutaric acid::M-H:: 3254|...
Is there any way around it apart from learning R so altogether I could handle the files with more flexibility?
Many thanks for anyone who finds the time to respond.
cheers