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RMassBank - Workflow to process tandem MS files and build MassBank records
Workflow to process tandem MS files and build MassBank records. Functions include automated extraction of tandem MS spectra, formula assignment to tandem MS fragments, recalibration of tandem MS spectra with assigned fragments, spectrum cleanup, automated retrieval of compound information from Internet databases, and export to MassBank records.
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immunooncologybioinformaticsmassspectrometrymetabolomicssoftwareopenjdk
5.88 score 38 scripts 636 downloadsRMassBankData - Test dataset for RMassBank
Example spectra, example compound list(s) and an example annotation list for a narcotics dataset; required to test RMassBank. The package is described in the man page for RMassBankData. Includes new XCMS test data.
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experimentdatamassspectrometrydatadatapkg
2.68 score 16 scripts