v0.8.0 #35
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v0.8.0 #35
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- ensures that data_format is always long for data.table output - added test for check_data_format
by reading entire block into memory at once.
…tributes by reading entire block into memory at once. - also fixed data_format attribute for `MS1` data.
- use `format_2d_chromatogram` - use check_data_format - fix MS1 data_format attribute - collapse at the end
- use check_data_format function - allow formating of TIC - fixed `data_format` attribute for `MS1` data - fixed docs to reflect `data_format` changes
- use `check_data_format` and `check_format_out` functions - pass `data_format` argument to `read_mzml`
- also more tests for Shimadzu timezone conversions - split long lines
to configure a dedicated chromConverter virtual environment or conda environment (though this is no longer required with the latest versions of reticulate).
- remove weird indexing - remove failing time test (entab timezone seems to be wrong)
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chromConverter 0.8.0
.dxfiles: extraction of DAD and auxiliary instrumental data (stored in.ITfiles).read_shimadzu_qgdfor a 1.4x speedup in the parsing of Shimadzu.qgdfiles, cutting execution time by 30%.read_shimadzu_lcdfor a 2.4x speedup in the parsing of Shimadzu.lcdfiles, cutting execution time by 60%.write_mzmlfor massive speed-up when writing mzML files, especially for large MS data.read_agilent_dcausing possible bug.read_chemstation_uvcausing error for long format data.read_agilent_d.data_formatattribute.data_formatandread_metadataarguments forread_chemstation_csv.data_formatattributes for MS data to reflect that they are always returned in long format.data.tableoutput is selected since data.tables do not have rownames.write_mzmlcausing retention time shifts for BPC and TIC.configure_python_environmentfunction to facilitate configuration of a chromConverter virtual environment or conda environment, though a dedicated environment is no longer required (as of chromConverter v0.7.4).