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Metabolomics Society Forum
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Joined: 15 June, 2017
July 05, 2017, 08:19:40 PM
I'm currently using RMass Bank to create records from analysis of reference compounds.
I was wandering if it is possible to match spectra extracted from samples against the MBrecords created from pure reference compounds.
Joined: 04 November, 2011
August 10, 2017, 10:40:56 AM
sorry for the delay. This functionality is not yet in RMassBank itself, however you can use RMassBank to extract spectra and the OrgMassSpecR functions for comparison (SpectrumSimilarity). We have in-house adapted functions for this but it's not yet all there.
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