• getChromatogram() and getSpectrum() are now S4 generics with methods for GCIMSDataset, in addition to the existing GCIMSSample method. Calling them on a dataset returns a new GCIMSChromatogramSet/ GCIMSSpectrumSet object: one chromatogram/spectrum per sample (each kept on its own native axis, no interpolation across samples), together with a copy of pData(). Both new classes have a plot() method that can color by SampleID or by any pData() column via color_by.
  • GCIMSSample() now validates the object right after construction, so passing an intensity matrix in the wrong orientation (drift time/retention time swapped) errors immediately with a clear message instead of constructing an invalid object that fails confusingly later on (#28)
  • Fix the “Importing custom data formats” vignette, which built the intensity matrix transposed relative to what GCIMSSample() expects (#28)
  • Remove the Remotes: sipss/pow field and drop pow from Suggests, since the pow repository is currently private and can’t be installed by CI or by users from CRAN/Bioconductor. align(method_rt = "pow") now fails with a clear, actionable error (instead of breaking package installation for everyone) when pow isn’t installed. Restore both DESCRIPTION fields if/when pow becomes publicly installable.
  • Fix undefined variable on RIP saturation detection (#21)
  • Generation of the package
  • Generic functions for reading, alignment, and visualization of GC-IMS samples