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Sign upProcessing multiple spectra #7
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hello, I also want to use MetFrag CL to process multiple spectra with one call to MetFrag, and have you solve the problem? |
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The best way to process multiple spectra with one call to MetFrag is to merge the spectra in advance before giving the peaklist to MetFrag. There is a relatively simple merging function in xcms that can be used to do this, but also many other approaches would be possible. It is not hard coded into MetFrag so that users can find the approach that best suits their needs. |
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Hello,
I want to use MetFrag CL to process multiple spectra with one call to MetFrag and in the end be able to tell in which spectrum the given compound was identified.
Is there a way to do this, e.g. by writing mz and i values of multiple spectra to the peak list, or does MetFrag assume the peak list to be from only one spectrum?
Manuel