- Update to Bioconductor release 3.22 and add xcms reference.
- Add citation information to the README and the package.
- Use
spectraSampleIndex()instead of the oldfromFile()function to get sample assignments of individual spectra. - Add
()to all functions in the descriptive text to discriminate functions from classes or parameter names.
- Release the tutorial to Zenodo: https://doi.org/10.5281/zenodo.11185521
- Use Bioconductor 3.19 release docker image and packages.
- Add examples for simple quality assessment of BPC or BPS data.
- Introduce parameter
ppmforPeakDensityParamcorrespondence analysis method. - Add an additional section for extraction of chromatographic or spectra data for identified chromatographic peaks and perform isotopologue search in these.
- Use the Bioconductor 3.18 release docker image.
- Add reference to the
MsQualitypaper.
- Add the
msdatato depends to ensure it's going to be installed.
- Small fixes with bullet points in the README and corrections/reformulations in the workshop Rmd.
- Restructure and clarify basic data access section.
- Finalize the additional visualization paragraph.
- Add additional visualization options. Require
xcmsversion >= 3.99.4.
- Add requirements for
xcmsandSpectrapackages as well as R version.
- Rewrite parts of the tutorial based on feedback and corrections provided from Philippine Louail.