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Topic: Library construction (Read 4098 times) previous topic - next topic

  • geobiotex
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Library construction
Hi,

do you have any recommendations for a suitable software to build a metabolite library?

Andreas

  • Jan Stanstrup
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  • Administrator
Re: Library construction
Reply #1
I am looking for the same thing.
I would like some kind of system where we can catalogue our standards (where are they, where were they bought, structure, uncertain structures) and associated spectra (cleaned spectra and original file).
It should also be possible to include spectra of unknowns and reference back to which file the spectra was taken from.

Does something like this exist?
  • University of Copenhagen, Denmark
Blog: stanstrup.github.io

  • chandlerjd
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Re: Library construction
Reply #2
We do something like this internally in the lab, basically by hand with a shared set of spreadsheets.

I have also found that database MS-MS spectra at 0 V are great for predicting good matches that have yet to be documented.

Automating this process for large numbers of metabolites is not something I would know how to do.