Library construction

Topic: Library construction (Read 7340 times) previous topic - next topic

Library construction

November 27, 2015, 06:07:05 AM

Hi,

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

Andreas

Re: Library construction

Reply #1 – May 12, 2016, 02:20:00 AM

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?

Re: Library construction

Reply #2 – May 12, 2016, 04:26:56 PM

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.