Metabolite identification
- non-script computational metabolite identification / proprietary software (Agilent MassHunter)
- how to handle additional method files
- metabolite elution time, identification of ion peaks (by m/z)
- how to handle (large) reference libraries (e.g. NIST) -> (externals?)
- interface of isa.run / isa.assay
- i.e. not sample-specific, but method-specific