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SpectraTutorials 1.0

Changes in 1.0.1

  • Add Zenodo doi to citation file and README.

Changes in 1.0.0

SpectraTutorials 0.9

Changes in 0.9.0

  • Use R 4.3 and Bioconductor 3.18.

SpectraTutorials 0.8

Changes in 0.8.2

  • Add second example why caching changes is better than saving to database.

Changes in 0.8.1

  • Include feedback and suggestions from Philippine Louail.

Changes in 0.8.0

  • Add new tutorial Spectra: an expandable infrastructure to handle mass spectrometry data.
  • Download MassBank data as an alternative from AnnotationHub.

SpectraTutorials 0.7

Changes in 0.7.3

  • Fix mislabeling columns as experimental spectra and rows as MassBank spectra in the spectra similarity matrix (thanks to CSAMA2023 attendee for pointing this out!).

Changes in 0.7.2

  • Use MsBackendSql instead of MsqlBackend.

Changes in 0.7.1

  • Simplify/clarify description of spectra data processing.

Changes in 0.7.0

  • Add section on the use of the MsqlBackend and compare performance to MsBackendMzR and MsBackendDataFrame.

SpectraTutorials 0.6

Changes in 0.6.3

  • Better describe usage of the alternative SQLite MassBank database file in the two workshops.

Changes in 0.6.2

  • Add citation.

Changes in 0.6.1

  • Adapt to changes in Spectra >= 1.5.8: export spectraVariableMapping method.
  • Adapt to changes in CompoundDb >= 0.9.6: "target_name" is available as spectra variable in Spectra objects returned from a CompDb database.
  • Adapt to changes in MetaboAnnotation >= 0.99.4: also the ppm error is reported by matchMz.

Changes in 0.6.0

  • Remove the Spectra object with data from HMDB.
  • Use a CompDb database for HMDB annotations.

SpectraTutorials 0.5

Changes in 0.5.0

  • Add additional vignette describing spectra matching with the MetaboAnnotation package and integration into an xcms analysis workflow.

SpectraTutorials 0.4

Changes in 0.4.0

  • Version used at the BioC2021 conference.
  • Use MassBank release 2021.03.
  • Restructure the document and simplify the analysis (reduce to mzML files with 20eV collision energy).

SpectraTutorials 0.3

Changes in 0.3.2

  • Use MassBank release 2021.02 and add expand descriptive text.