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To learn more about this project, read the wiki.


RMassBank Compound Mix Workflow
Usage
The entire procedure,
pos<-rmbmix::sw.do(list.files(patt=".*pos.mzML"),fn_cmpd_list="ChemistryDashboard-Batch-Search_2019-05-15_07_27_26.csv",mode="pH")
pos_pmb<-rmbmix::mb.prep(pos)
pos_mb<-rmbmix::mb.do(pos_pmb)

neg<-rmbmix::sw.do(list.files(patt=".*neg.mzML"),fn_cmpd_list="ChemistryDashboard-Batch-Search_2019-05-15_07_27_26.csv",mode="mH")
neg_pmb<-rmbmix::mb.prep(neg)
neg_mb<-rmbmix::mb.do(neg_pmb)


The fn_cmpd_list argument is the compound list, from Chemistry
  Dashboard, or in a RMassBank format. The first argument to sw.do is
  the list of mzML files containing spectral data to be processed
  using the spectral workflow. Each mzML file should have an associated
  YAML file with RMassBank settings describing it. The settings file
  does not need to be complete, it can only contain the settings which
  are different from the settings template.
Once the spectral workflow is complete, first run the MassBank
  preparation procedure using mb.prep function. Then, finalise the
  MassBank record workflow by using the mb.do function.
The resulting record files and info lists are under
  “<data-dir>/info/XX” paths, where data-dir is the mzML filename
  without the mzML suffix.