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Move msPurity onto Spectra containers - #116
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- Read raw data through Spectra instead of mzR, with identical results. mzRback is deprecated. Spectra, MsExperiment, BiocGenerics, S4Vectors and IRanges move to Imports and MsBackendMsp is suggested.
- purityA gains spectra, fragSpectra and avSpectra slots. purityA() accepts Spectra, MsExperiment, XcmsExperiment and mzStack datasets and reads each file once.
- frag4feature(), filterFragSpectra(), the averaging functions and the writers work from the Spectra slots, with each linked scan stored once.
- purityD gains avSpectra and experiment slots and accepts an MsExperiment. msfr CSV peak lists are read through Spectra.
- New accessors purityTable(), groupedSpectra(), allFragSpectra(), averagedSpectra() and averagedPeaks() return the legacy shapes or Spectra. options(msPurity.legacySlots = FALSE) leaves the legacy slots empty with identical outputs. updateObject() converts saved objects.
- mzStack peaks are read through MsBackendParquet, and convertLibraryToMzstack() accepts a Spectra object.
- allFragSpectra() names the scan of every peak correctly. The legacy all_frag_scans table and the frozen SQLite output keep the old pid numbering.
- Fix averaging after filterFragSpectra(rmp = TRUE) when every spectrum of a feature loses all its peaks.
- Fix createMSP(method = "max") with one passing peak, and its choice of scan when a scan is linked to a feature more than once.
- Add parity references and tests, a purityA memory benchmark and a NEWS entry. Bump the version to 1.37.5.
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- Raw data is read through Spectra instead of mzR, with identical results. mzRback is deprecated. Spectra, MsExperiment, BiocGenerics, S4Vectors and IRanges move to Imports and MsBackendMsp is suggested. - purityA gains spectra, fragSpectra and avSpectra slots. purityA() accepts Spectra, MsExperiment, XcmsExperiment and Parquet datasets and reads each file once. - frag4feature(), filterFragSpectra(), the averaging functions and the writers work from the Spectra slots, with each linked scan stored once. - purityD gains avSpectra and experiment slots and accepts an MsExperiment. msfr CSV peak lists are read through Spectra. - New accessors purityTable(), groupedSpectra(), allFragSpectra(), averagedSpectra() and averagedPeaks() return the legacy shapes or Spectra. options(msPurity.legacySlots = FALSE) leaves the legacy slots empty with identical outputs. updateObject() converts saved objects. - Parquet peaks are read through MsBackendParquet, and convertLibraryToMzstack() accepts a Spectra object. - allFragSpectra() names the scan of every peak correctly. The legacy all_frag_scans table and the SQLite output keep the old pid numbering. - Fix averaging after filterFragSpectra(rmp = TRUE), and createMSP(method = "max") with one passing peak or a scan linked twice. - Add parity references, tests and a purityA memory benchmark, and merge the 1.37.4 NEWS entries into one section.
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