# Conflicts:
#	DESCRIPTION
#	NAMESPACE
#	R/SpectrumMethods.R
#	R/createMassBank.R
#	R/leMsMs.r
#	R/leMsmsRaw.R
#	R/msmsRead.R
#	R/zzz.R

First attempt. Probably not working

Feature/merge 229 228

# Conflicts:
#	DESCRIPTION

Fix mzR import after mzR::header reporting NA for missing data

- Fix the mzR import functionality to match the changes in recent mzR::header
  reporting `NA` instead of `0` for not set/available spectra variables.

# Conflicts:
#	DESCRIPTION
#	R/createMassBank.R
#	R/formulaCalculator.R
#	R/leMsMs.r
#	R/leMsmsRaw.R

Keep original m/z in recalibrated spectra, achieved through @properties, and correctly propagate it (as well as any other properties) through the annotation

Fixed multiplicity filtering to work identical to 2.3.1 version: removing peaks which fall out due to "refiltering", where formulas may get multiplicity 1. See #219

do problematicPeaks spectra-wise, then aggregate. Old workspace now successfully loading, but without recalibration models

Fixing loading old workspaces by re-processing aggregation and multiplicity filtering. Currently not yet working: problematic peaks detection

# Conflicts:
#	R/leMsMs.r

getCompTox retrieves DTXSID from EPA webservices using InChiKey. Modify generation of infolists and of final Mbrecord to include DTXSID.
Resolves #215